2023

A pan-influenza antibody inhibiting neuraminidase via receptor mimicry
Momont, Corey; Dang, Ha V.; Zatta, Fabrizia; Hauser, Kevin; Wang, Caihong; di Iulio, Julia; Minola, Andrea; Czudnochowski, Nadine; De Marco, Anna; Branch, Kaitlin; Donermeyer, David; Vyas, Siddhant; Chen, Alex; Ferri, Elena; Guarino, Barbara; Powell, Abigail E.; Spreafico, Roberto; Yim, Samantha S.; Balce, Dale R.; Bartha, Istvan; Meury, Marcel; Croll, Tristan I.; Belnap, David M.; Schmid, Michael A.; Schaiff, William Timothy; Miller, Jessica L.; Cameroni, Elisabetta; Telenti, Amalio; Virgin, Herbert W.; Rosen, Laura E.; Purcell, Lisa A.; Lanzavecchia, Antonio; Snell, Gyorgy; Corti, Davide; Pizzuto, Matteo Samuele
Nature (2023doi
 
Optimization of therapeutic antibodies for reduced self-association and non-specific binding via interpretable machine learning
Makowski, Emily K.; Wang, Tiexin; Zupancic, Jennifer M.; Huang, Jie; Wu, Lina; Schardt, John S.; De Groot, Anne S.; Elkins, Stephanie L.; Martin, William D.; Tessier, Peter M.
Nature Biomedical Engineering (2023doi
 
SULT1A1-dependent sulfonation of alkylators is a lineage-dependent vulnerability of liver cancers
Shi, Lei; Shen, William; Davis, Mindy I.; Kong, Ke; Vu, Phuong; Saha, Supriya K.; Adil, Ramzi; Kreuzer, Johannes; Egan, Regina; Lee, Tobie D.; Greninger, Patricia; Shrimp, Jonathan H.; Zhao, Wei; Wei, Ting-Yu; Zhou, Mi; Eccleston, Jason; Sussman, Jonathan; Manocha, Ujjawal; Weerasekara, Vajira; Kondo, Hiroshi; Vijay, Vindhya; Wu, Meng-Ju; Kearney, Sara E.; Ho, Jeffrey; McClanaghan, Joseph; Murchie, Ellen; Crowther, Giovanna S.; Patnaik, Samarjit; Boxer, Matthew B.; Shen, Min; Ting, David T.; Kim, William Y.; Stanger, Ben Z.; Deshpande, Vikram; Ferrone, Cristina R.; Benes, Cyril H.; Haas, Wilhelm; Hall, Matthew D.; Bardeesy, Nabeel
Nature Cancer (2023doi
 
Development of cyclopeptide inhibitors of cGAS targeting protein-DNA interaction and phase separation
Wang, Xiaoquan; Wang, Youqiao; Cao, Anqi; Luo, Qinhong; Chen, Daoyuan; Zhao, Weiqi; Xu, Jun; Li, Qinkai; Bu, Xianzhang; Quan, Junmin
Nature Communications 14 (1) (20236132 doi
 
AhR diminishes the efficacy of chemotherapy via suppressing STING dependent type-I interferon in bladder cancer
Ma, Zikun; Li, Zhiyong; Mao, Yize; Ye, Jingwei; Liu, Zefu; Wang, Yuzhao; Wei, Chen; Cui, Jun; Liu, Zhuowei; Liang, Xiaoyu
Nature Communications 14 (1) (20235415 doi
 
The net electrostatic potential and hydration of ABCG2 affect substrate transport
Gose, Tomoka; Aitken, Heather M.; Wang, Yao; Lynch, John; Rampersaud, Evadnie; Fukuda, Yu; Wills, Medb; Baril, Stefanie A.; Ford, Robert C.; Shelat, Anang; Mara, Megan L. O’; Schuetz, John D.
Nature Communications 14 (1) (20235035 doi
 
DNA framework-engineered chimeras platform enables selectively targeted protein degradation
Zhou, Li; Yu, Bin; Gao, Mengqiu; Chen, Rui; Li, Zhiyu; Gu, Yueqing; Bian, Jinlei; Ma, Yi
Nature Communications 14 (1) (20234510 doi
 
Molecular and phenotypic characteristics of RSV infections in infants during two nirsevimab randomized clinical trials
Ahani, Bahar; Tuffy, Kevin M.; Aksyuk, Anastasia A.; Wilkins, Deidre; Abram, Michael E.; Dagan, Ron; Domachowske, Joseph B.; Guest, Johnathan D.; Ji, Hong; Kushnir, Anna; Leach, Amanda; Madhi, Shabir A.; Mankad, Vaishali S.; Simões, Eric A. F.; Sparklin, Benjamin; Speer, Scott D.; Stanley, Ann Marie; Tabor, David E.; Hamrén, Ulrika Wählby; Kelly, Elizabeth J.; Villafana, Tonya
Nature Communications 14 (1) (20234347 doi
 
Cytochrome c lysine acetylation regulates cellular respiration and cell death in ischemic skeletal muscle
Morse, Paul T.; Pérez-Mejías, Gonzalo; Wan, Junmei; Turner, Alice A.; Márquez, Inmaculada; Kalpage, Hasini A.; Vaishnav, Asmita; Zurek, Matthew P.; Huettemann, Philipp P.; Kim, Katherine; Arroum, Tasnim; De la Rosa, Miguel A.; Chowdhury, Dipanwita Dutta; Lee, Icksoo; Brunzelle, Joseph S.; Sanderson, Thomas H.; Malek, Moh H.; Meierhofer, David; Edwards, Brian F. P.; Díaz-Moreno, Irene; Hüttemann, Maik
Nature Communications 14 (1) (20234166 doi
 
Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo
Petukhova, Valentina Z.; Aboagye, Sammy Y.; Ardini, Matteo; Lullo, Rachel P.; Fata, Francesca; Byrne, Margaret E.; Gabriele, Federica; Martin, Lucy M.; Harding, Luke N. M.; Gone, Vamshikrishna; Dangi, Bikash; Lantvit, Daniel D.; Nikolic, Dejan; Ippoliti, Rodolfo; Effantin, Grégory; Ling, Wai Li; Johnson, Jeremy J.; Thatcher, Gregory R. J.; Angelucci, Francesco; Williams, David L.; Petukhov, Pavel A.
Nature Communications 14 (1) (20233737 doi
 
From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia
Saez-Ayala, Magali; Hoffer, Laurent; Abel, Sébastien; Ben Yaala, Khaoula; Sicard, Benoit; Andrieu, Guillaume P.; Latiri, Mehdi; Davison, Emma K.; Ciufolini, Marco A.; Brémond, Paul; Rebuffet, Etienne; Roche, Philippe; Derviaux, Carine; Voisset, Edwige; Montersino, Camille; Castellano, Remy; Collette, Yves; Asnafi, Vahid; Betzi, Stéphane; Dubreuil, Patrice; Combes, Sébastien; Morelli, Xavier
Nature Communications 14 (1) (20233079 doi
 
The thioesterase APT1 is a bidirectional-adjustment redox sensor
Ji, Tuo; Zheng, Lihua; Wu, Jiale; Duan, Mei; Liu, Qianwen; Liu, Peng; Shen, Chen; Liu, Jinling; Ye, Qinyi; Wen, Jiangqi; Dong, Jiangli; Wang, Tao
Nature Communications 14 (1) (20232807 doi
 
Monoterpenoid aryl hydrocarbon receptor allosteric antagonists protect against ultraviolet skin damage in female mice
Ondrová, Karolína; Zůvalová, Iveta; Vyhlídalová, Barbora; Krasulová, Kristýna; Miková, Eva; Vrzal, Radim; Nádvorník, Petr; Nepal, Binod; Kortagere, Sandhya; Kopečná, Martina; Kopečný, David; Šebela, Marek; Rastinejad, Fraydoon; Pu, Hua; Soural, Miroslav; Rolfes, Katharina Maria; Haarmann-Stemmann, Thomas; Li, Hao; Mani, Sridhar; Dvořák, Zdeněk
Nature Communications 14 (1) (20232728 doi
 
Amide-to-ester substitution as a stable alternative to N-methylation for increasing membrane permeability in cyclic peptides
Hosono, Yuki; Uchida, Satoshi; Shinkai, Moe; Townsend, Chad E.; Kelly, Colin N.; Naylor, Matthew R.; Lee, Hsiau-Wei; Kanamitsu, Kayoko; Ishii, Mayumi; Ueki, Ryosuke; Ueda, Takumi; Takeuchi, Koh; Sugita, Masatake; Akiyama, Yutaka; Lokey, Scott R.; Morimoto, Jumpei; Sando, Shinsuke
Nature Communications 14 (1) (20231416 doi
 
Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system
Huang, Wei; Li, Hongyun; Kiselar, Janna; Fink, Stephen P.; Regmi, Sagar; Day, Alexander; Yuan, Yiyuan; Chance, Mark; Ready, Joseph M.; Markowitz, Sanford D.; Taylor, Derek J.
Nature Communications 14 (1) (2023784 doi
 
High-throughput single-molecule quantification of individual base stacking energies in nucleic acids
Abraham Punnoose, Jibin; Thomas, Kevin J.; Chandrasekaran, Arun Richard; Vilcapoma, Javier; Hayden, Andrew; Kilpatrick, Kacey; Vangaveti, Sweta; Chen, Alan; Banco, Thomas; Halvorsen, Ken
Nature Communications 14 (1) (2023631 doi
 
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
Moret, Michael; Pachon Angona, Irene; Cotos, Leandro; Yan, Shen; Atz, Kenneth; Brunner, Cyrill; Baumgartner, Martin; Grisoni, Francesca; Schneider, Gisbert
Nature Communications 14 (1) (2023114 doi
 
Metagenomics-enabled reverse-genetics assembly and characterization of myotis bat morbillivirus
Ikegame, Satoshi; Carmichael, Jillian C.; Wells, Heather; Furler O’Brien, Robert L.; Acklin, Joshua A.; Chiu, Hsin-Ping; Oguntuyo, Kasopefoluwa Y.; Cox, Robert M.; Patel, Aum R.; Kowdle, Shreyas; Stevens, Christian S.; Eckley, Miles; Zhan, Shijun; Lim, Jean K.; Veit, Ethan C.; Evans, Matthew J.; Hashiguchi, Takao; Durigon, Edison; Schountz, Tony; Epstein, Jonathan H.; Plemper, Richard K.; Daszak, Peter; Anthony, Simon J.; Lee, Benhur
Nature Microbiology (2023doi
 
Transport and inhibition mechanism of the human SGLT2–MAP17 glucose transporter
Hiraizumi, Masahiro; Akashi, Tomoya; Murasaki, Kouta; Kishida, Hiroyuki; Kumanomidou, Taichi; Torimoto, Nao; Nureki, Osamu; Miyaguchi, Ikuko
Nature Structural & Molecular Biology (2023doi
 
A multipoint guidance mechanism for β-barrel folding on the SAM complex
Takeda, Hironori; Busto, Jon V.; Lindau, Caroline; Tsutsumi, Akihisa; Tomii, Kentaro; Imai, Kenichiro; Yamamori, Yu; Hirokawa, Takatsugu; Motono, Chie; Ganesan, Iniyan; Wenz, Lena-Sophie; Becker, Thomas; Kikkawa, Masahide; Pfanner, Nikolaus; Wiedemann, Nils; Endo, Toshiya
Nature Structural & Molecular Biology (2023doi
 
Discovery of Tetrahydropyrazolopyrazine Derivatives as Potent and Selective MYT1 Inhibitors for the Treatment of Cancer
Wang, Yazhou; Wang, Chao; Liu, Tingting; Qi, Hongyun; Chen, Shan; Cai, Xin; Zhang, Man; Aliper, Alex; Ren, Feng; Ding, Xiao; Zhavoronkov, Alex
Journal of Medicinal Chemistry (2023doi
 
Lead Optimization of BIBR1591 To Improve Its Telomerase Inhibitory Activity: Design and Synthesis of Novel Four Chemical Series with In Silico, In Vitro, and In Vivo Preclinical Assessments
Al-Karmalawy, Ahmed A.; Mousa, Mai H. A.; Sharaky, Marwa; Mourad, Mai A. E.; El-Dessouki, Ahmed M.; Hamouda, Amir O.; Alnajjar, Radwan; Ayed, Abdelmoneim A.; Shaldam, Moataz A.; Tawfik, Haytham O.
Journal of Medicinal Chemistry (2023doi
 
Structure–Activity Relationships of a Novel Cyclic Hexapeptide That Exhibits Multifunctional Opioid Agonism and Produces Potent Antinociceptive Activity
Zhang, Qinqin; Xu, Biao; Chen, Dan; Wu, Shuyuan; Hu, Xuanran; Zhang, Xiaodi; Yu, Bowen; Zhang, Shichao; Yang, Zhenyun; Zhang, Mengna; Fang, Quan
Journal of Medicinal Chemistry (2023doi
 
Small Molecule Inhibitors Targeting the “Undruggable” Survivin: The Past, Present, and Future from a Medicinal Chemist’s Perspective
Cui, Qingbin; Huang, Caoqinglong; Liu, Jing-Yuan; Zhang, Jian-Ting
Journal of Medicinal Chemistry (2023doi
 
Structural Fusion of Natural and Synthetic Ligand Features Boosts RXR Agonist Potency
Adouvi, Gustave; Nawa, Felix; Ballarotto, Marco; Rüger, Lorena Andrea; Knümann, Loris; Kasch, Till; Arifi, Silvia; Schubert-Zsilavecz, Manfred; Willems, Sabine; Marschner, Julian A.; Pabel, Jörg; Merk, Daniel
Journal of Medicinal Chemistry (2023doi
 
Discovery of a Dual Tubulin and Neuropilin-1 (NRP1) Inhibitor with Potent In Vivo Anti-Tumor Activity via Pharmacophore-based Docking Screening, Structure Optimization, and Biological Evaluation
Zheng, Lufeng; Zou, Yunting; Xie, Tianyuan; Wu, Xiuyuan; Tan, Yuchen; Mei, Shuang; Geng, Yifei; Chen, Shutong; Xu, Shengtao; Niu, Miao-Miao
Journal of Medicinal Chemistry (2023doi
 
Imidazolone as an Amide Bioisostere in the Development of β-1,3-N-Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors
Jackson, Jeffrey J.; Siegmund, Aaron C.; Bai, Wen-Ju; Reed, Anthony B.; Birkholz, Adam B.; Campuzano, Iain D. G.; Créquer-Grandhomme, Amandine; Hu, Ruozhen; Modak, Rucha V.; Sudom, Athena; Javier, Noelle; Sanders, Christiana; Lo, Mei-Chu; Xie, Fang; Cee, Victor J.; Manzanillo, Paolo; Allen, John G.
Journal of Medicinal Chemistry (2023doi
 
Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers
Freeman, David B.; Hopkins, Tamara D.; Mikochik, Peter J.; Vacca, Joseph P.; Gao, Hua; Naylor-Olsen, Adel; Rudra, Sonali; Li, Huixu; Pop, Marius S.; Villagomez, Rosa A.; Lee, Christina; Li, Heng; Zhou, Minyun; Saffran, Douglas C.; Rioux, Nathalie; Hood, Tressa R.; Day, Melinda A. L.; McKeown, Michael R.; Lin, Charles Y.; Bischofberger, Norbert; Trotter, B. Wesley
Journal of Medicinal Chemistry (2023doi
 
Discovery of Potent Agonists for the Predominant Variant of the Orphan MAS-Related G Protein-Coupled Receptor X4 (MRGPRX4)
Marx, Daniel; Alnouri, Mohamed Wessam; Clemens, Sophie; Gedschold, Robin; Riedel, Yvonne; Al Hamwi, Ghazl; Pillaiyar, Thanigaimalai; Hockemeyer, Jörg; Namasivayam, Vigneshwaran; Müller, Christa E.
Journal of Medicinal Chemistry (2023doi
 
Development of Fluorescent AF64394 Analogues Enables Real-Time Binding Studies for the Orphan Class A GPCR GPR3
Bresinsky, Merlin; Shahraki, Aida; Kolb, Peter; Pockes, Steffen; Schihada, Hannes
Journal of Medicinal Chemistry (2023doi
 
Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis
Abe-Sato, Kumi; Tabuse, Hideaki; Kanazawa, Harumi; Kamitani, Masafumi; Endo, Mayumi; Tokura, Seiken; Wakabayashi, Satoshi; Yahara, Tohru; Takeda, Takuya; Hitaka, Kosuke; Gunji, Emi; Kojima, Naoki; Oka, Yusuke
Journal of Medicinal Chemistry (2023doi
 
In Vivo Near-Infrared Fluorescence Imaging Selective for Soluble Amyloid β Aggregates Using y-Shaped BODIPY Derivative
Akasaka, Takahiro; Watanabe, Hiroyuki; Ono, Masahiro
Journal of Medicinal Chemistry (2023doi
 
Novel Sulfonylurea-Based NLRP3 Inflammasome Inhibitor for Efficient Treatment of Nonalcoholic Steatohepatitis, Endotoxic Shock, and Colitis
Li, Zhuoyue; Chen, Yiming; Jiang, Xiaolin; Lu, Penghui; Wang, Chengli; Li, Zhimin; Yu, Xinyue; Yang, Zixuan; Ma, Shumin; Du, Shanshan; Tai, Zhengfu; Li, Xiaoyang; Zhang, Siqi; Jiang, Yuqi; Qin, Chong
Journal of Medicinal Chemistry (2023doi
 
Discovery of ARD-1676 as a Highly Potent and Orally Efficacious AR PROTAC Degrader with a Broad Activity against AR Mutants for the Treatment of AR + Human Prostate Cancer
Xiang, Weiguo; Zhao, Lijie; Han, Xin; Xu, Tianfeng; Kregel, Steven; Wang, Mi; Miao, Bukeyan; Qin, Chong; Wang, Mingliang; McEachern, Donna; Lu, Jianfeng; Bai, Longchuan; Yang, Chao-Yie; Kirchhoff, Paul D.; Takyi-Williams, John; Wang, Lu; Wen, Bo; Sun, Duxin; Ator, Mark; McKean, Robert; Chinnaiyan, Arul M.; Wang, Shaomeng
Journal of Medicinal Chemistry (2023doi
 
Oxetanes in Drug Discovery Campaigns
Rojas, Juan J.; Bull, James A.
Journal of Medicinal Chemistry (2023doi
 
Establishment of an MR1 Presentation Reporter Screening System and Identification of Phenylpropanoid Derivatives as MR1 Ligands
Matsuoka, Takuro; Hattori, Akira; Oishi, Shinya; Araki, Mitsugu; Ma, Biao; Fujii, Toshiki; Arichi, Norihito; Okuno, Yasushi; Kakeya, Hideaki; Yamasaki, Sho; Ohno, Hiroaki; Inuki, Shinsuke
Journal of Medicinal Chemistry (2023doi
 
Discovery of Small-Molecule TIM-3 Inhibitors for Acute Myeloid Leukemia Using Pharmacophore-Based Virtual Screening
Abdel-Rahman, Somaya A.; Talagayev, Valerij; Pach, Szymon; Wolber, Gerhard; Gabr, Moustafa T.
Journal of Medicinal Chemistry (2023doi
 
Creation of a Peptide Antagonist of the GFRAL–RET Receptor Complex for the Treatment of GDF15-Induced Malaise
Borner, Tito; Tinsley, Ian C.; Milliken, Brandon T.; Doebley, Sarah A.; Najjar, Nicholas R.; Kerwood, Deborah J.; De Jonghe, Bart C.; Hayes, Matthew R.; Doyle, Robert P.
Journal of Medicinal Chemistry (2023doi
 
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization
Jin, Jieyu; Wang, Dong; Shi, Guqin; Bao, Jingxiao; Wang, Jike; Zhang, Haotian; Pan, Peichen; Li, Dan; Yao, Xiaojun; Liu, Huanxiang; Hou, Tingjun; Kang, Yu
Journal of Medicinal Chemistry (2023doi
 
Mixture-Based Screening of Focused Combinatorial Libraries by NMR: Application to the Antiapoptotic Protein hMcl-1
Alboreggia, Giulia; Udompholkul, Parima; Baggio, Carlo; Pellecchia, Maurizio
Journal of Medicinal Chemistry (2023doi
 
Stereochemistry-Driven Interactions of α,γ-Peptide Ligands with the Neuropeptide Y Y4-Receptor
Plut, Eva; Calderón, Jacqueline C.; Stanojlović, Vesna; Gattor, Albert O.; Höring, Carina; Humphrys, Laura J.; Konieczny, Adam; Kerres, Sabine; Schubert, Mario; Keller, Max; Cabrele, Chiara; Clark, Timothy; Reiser, Oliver
Journal of Medicinal Chemistry (2023doi
 
Discovery of Selective Dopamine Receptor Ligands Derived from (−)-Stepholidine via C-3 Alkoxylation and C-3/C-9 Dialkoxylation
Namballa, Hari K.; Dorogan, Michael; Gudipally, Ashok R.; Okafor, Sunday; Gadhiya, Satishkumar; Harding, Wayne W.
Journal of Medicinal Chemistry (2023doi
 
Design, Synthesis, and Biological Evaluation of Novel Spiro Imidazobenzodiazepines to Identify Improved Inhaled Bronchodilators
Webb, Daniel A.; Meyer, Michelle J.; Medubi, Kayode M.; Tylek, Anika S.; Yocum, Gene T.; Roni, M. S. Rashid; Zahn, Nicolas M.; Swartwout, Sarah A.; Masoud, Ahmad K.; Emala, Charles W.; Stafford, Douglas C.; Arnold, Leggy A.
Journal of Medicinal Chemistry (2023doi
 
Novel Triazoles with Potent and Broad-Spectrum Antifungal Activity In Vitro and In Vivo
Zhu, Panhu; Zhou, Tao; Chen, Hong; Chen, Xingru; Wang, Xiaobing; Kong, Lingyi; Yang, Minghua
Journal of Medicinal Chemistry (2023doi
 
Discovery of a New-Generation S-Adenosylmethionine-Noncompetitive Covalent Inhibitor Targeting the Lysine Methyltransferase Enhancer of Zeste Homologue 2
Zhang, Yi; Yang, Hong; Li, Bingbing; Li, Jiayi; Li, Huaxuan; Shi, Qiongyu; Li, Bang; Wang, Zekun; Zheng, Jiahong; Zhang, Ying; Dong, Hui; Huang, Xun; Wang, Yuanxiang
Journal of Medicinal Chemistry (2023doi
 
Novel Aryl Sulfonamide Derivatives as NLRP3 Inflammasome Inhibitors for the Potential Treatment of Cancer
Albanese, Valentina; Missiroli, Sonia; Perrone, Mariasole; Fabbri, Martina; Boncompagni, Caterina; Pacifico, Salvatore; De Ventura, Tiziano; Ciancetta, Antonella; Dondio, Giulio; Kricek, Franz; Pinton, Paolo; Guerrini, Remo; Preti, Delia; Giorgi, Carlotta
Journal of Medicinal Chemistry (2023doi
 
Inclusion of Nitrofurantoin into the Realm of Cancer Chemotherapy via Biology-Oriented Synthesis and Drug Repurposing
Elzahhar, Perihan A.; Nematalla, Hisham A.; Al-Koussa, Houssam; Abrahamian, Carla; El-Yazbi, Amira F.; Bodgi, Larry; Bou-Gharios, Jolie; Azzi, Joyce; Al Choboq, Joelle; Labib, Hala F.; Kheir, Wassim Abou; Abu-Serie, Marwa M.; Elrewiny, Mohamed A.; El-Yazbi, Ahmed F.; Belal, Ahmed S. F.
Journal of Medicinal Chemistry (2023doi
 
Development of Selective ADAMTS-5 Peptide Substrates to Monitor Proteinase Activity
Fowkes, Milan M.; Troeberg, Linda; Brennan, Paul E.; Vincent, Tonia L.; Meldal, Morten; Lim, Ngee H.
Journal of Medicinal Chemistry (2023doi
 
Advancing Strategies for Proteolysis-Targeting Chimera Design
Li, Minglei; Zhi, Ying; Liu, Bo; Yao, Qingqiang
Journal of Medicinal Chemistry (2023doi
 
Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum α-Glucosidase I with Anti-SARS-CoV-2 Activity
Karade, Sharanbasappa S.; Franco, Evelyn J.; Rojas, Ana C.; Hanrahan, Kaley C.; Kolesnikov, Alexander; Yu, Wenbo; MacKerell, Alexander D., Jr.; Hill, Daniel C.; Weber, David J.; Brown, Ashley N.; Treston, Anthony M.; Mariuzza, Roy A.
Journal of Medicinal Chemistry (2023doi
 
Rhenium(V) Complexes as Cysteine-Targeting Coordinate Covalent Warheads
Karges, Johannes; Cohen, Seth M.
Journal of Medicinal Chemistry (2023doi
 
Discovery of Small-Molecule Autophagy Inhibitors by Disrupting the Protein–Protein Interactions Involving Autophagy-Related 5
Xiang, Honggang; Liu, Ruiqi; Zhang, Xiangying; An, Ran; Zhou, Mi; Tan, Chang; Li, Qing; Su, Minyi; Guo, Chun; Zhou, Lu; Li, Yingxia; Wang, Renxiao
Journal of Medicinal Chemistry (2023doi
 
Discovery of Novel PTP1B Inhibitors with Once-Weekly Therapeutic Potential for Type 2 Diabetes: Design, Synthesis, and In Vitro and In Vivo Investigations of BimBH3 Peptide Analogues
Zhang, Chuanliang; Yang, Xianmin; Meng, Xinjia; Wu, Lijuan; Liu, Xiaochun; Gao, Jiangming; Liu, Shan; Wu, Juan; Huang, Dingmin; Wang, Zhenwei; Su, Xianbin
Journal of Medicinal Chemistry (2023doi
 
Development of Human Carbonic Anhydrase II Heterobifunctional Degraders
O’Herin, Conor B.; Moriuchi, Yuta W.; Bemis, Troy A.; Kohlbrand, Alysia J.; Burkart, Michael D.; Cohen, Seth M.
Journal of Medicinal Chemistry (2023doi
 
Selective Covalent Targeting of Pyruvate Kinase M2 Using Arsenous Warheads
Wang, Jingyao; Zhou, Shaoqing; Cheng, Yan; Cheng, Lin; Qin, Ying; Zhang, Zhenfeng; Bi, Aiwei; Xiang, Huaijiang; He, Xinheng; Tian, Xiaoxu; Liu, Wenbin; Zhang, Jian; Peng, Chao; Zhu, Zhengjiang; Huang, Min; Li, Ying; Zhuang, Guanglei; Tan, Li
Journal of Medicinal Chemistry (2023doi
 
Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold
Gillis, Eric P.; Parcella, Kyle; Bowsher, Michael; Cook, James H.; Iwuagwu, Christiana; Naidu, B. Narasimhulu; Patel, Manoj; Peese, Kevin; Huang, Haichang; Valera, Lourdes; Wang, Chunfu; Kieltyka, Kasia; Parker, Dawn D.; Simmermacher, Jean; Arnoult, Eric; Nolte, Robert T.; Wang, Liping; Bender, John A.; Frennesson, David B.; Saulnier, Mark; Wang, Alan Xiangdong; Meanwell, Nicholas A.; Belema, Makonen; Hanumegowda, Umesh; Jenkins, Susan; Krystal, Mark; Kadow, John F.; Cockett, Mark; Fridell, Robert
Journal of Medicinal Chemistry (2023doi
 
Combination of DNA Damage, Autophagy, and ERK Inhibition: Novel Evodiamine-Inspired Multi-Action Pt(IV) Prodrugs with High-Efficiency and Low-Toxicity Antitumor Activity
Liu, Xiao-Meng; Li, Zhe; Xie, Xin-Ru; Wang, Jia-Qian; Qiao, Xin; Xie, Cheng-Zhi; Xu, Jing-Yuan
Journal of Medicinal Chemistry (2023doi
 
Discovery of TP0597850: A Selective, Chemically Stable, and Slow Tight-Binding Matrix Metalloproteinase-2 Inhibitor with a Phenylbenzamide–Pentapeptide Hybrid Scaffold
Takeuchi, Tomoki; Nomura, Yusaku; Tamita, Tomoko; Nishikawa, Rie; Kakinuma, Hiroyuki; Kojima, Naoki; Hitaka, Kosuke; Tamura, Yunoshin; Kamitani, Masafumi; Mima, Masashi; Nozoe, Akiko; Hayashi, Masato
Journal of Medicinal Chemistry (2023doi
 
Camptothecin structure simplification elaborated new imidazo[2,1-b]quinazoline derivative as a human topoisomerase I inhibitor with efficacy against bone cancer cells and colon adenocarcinoma
Khodair, Ahmed I.; El-Hallouty, Salwa M.; Cagle-White, Brittnee; Abdel Aziz, May H.; Hanafy, Mahmoud Kh; Mowafy, Samar; Hamdy, Nadia M.; Kassab, Shaymaa E.
European Journal of Medicinal Chemistry (2023116049 doi
 
Computational methods to analyze and predict the binding mode of inhibitors targeting both human and mushroom tyrosinase
Ricci, Federico; Schira, Kristina; Khettabi, Lyna; Lombardo, Lisa; Mirabile, Salvatore; Gitto, Rosaria; Soler-Lopez, Montserrat; Scheuermann, Jörg; Wolber, Gerhard; De Luca, Laura
European Journal of Medicinal Chemistry 260 (2023115771 doi
 
Highly potent dual-targeting angiotensin-converting enzyme 2 (ACE2) and Neuropilin-1 (NRP1) peptides: A promising broad-spectrum therapeutic strategy against SARS-CoV-2 infection
Mei, Shuang; Zou, Yunting; Jiang, Su; Xue, Lu; Wang, Yuting; Jing, Han; Yang, Peng; Niu, Miao-Miao; Li, Jindong; Yuan, Kai; Zhang, Yan
European Journal of Medicinal Chemistry (2023115908 doi
 
SAR and lead optimization of (Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(2-morpholinoacetyl)thiazolidine-2,4-dione as a potential multi-target antidiabetic agent
Shah, Muhammad; Jan, Muhammad Saeed; Sadiq, Abdul; Khan, Sara; Rashid, Umer
European Journal of Medicinal Chemistry 258 (2023115591 doi
 
Exploring novel anticancer pyrazole benzenesulfonamides featuring tail approach strategy as carbonic anhydrase inhibitors
Ahmed, Rehab F.; Mahmoud, Walaa R.; Abdelgawad, Nagwa M.; Fouad, Marwa A.; Said, Mona F.
European Journal of Medicinal Chemistry (2023115805 doi
 
Tetrahydrobenzo[h]quinoline derivatives as a novel chemotype for dual antileishmanial-antimalarial activity graced with antitubercular activity: Design, synthesis and biological evaluation
Ibrahim, Tamer M.; Abada, Ghada; Dammann, Marcel; Maklad, Raed M.; Eldehna, Wagdy M.; Salem, Rofaida; Abdelaziz, Marwa M.; El-domany, Ramadan A.; Bekhit, Adnan A.; Beockler, Frank M.
European Journal of Medicinal Chemistry 257 (2023115534 doi
 
Identification of 5-[5-cyano-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamido] thiazole-4-carboxylic acid as a promising dual inhibitor of urate transporter 1 and xanthine oxidase
Lin, Fengwei; Sun, Ming; Gao, Jun; Zhang, Bing; Mao, Qing; Bao, Ziyang; Shen, Chao; Li, Qiuhua; Wang, Han; Wang, Shaojie
European Journal of Medicinal Chemistry 257 (2023115532 doi
 
Discovery of novel benzofuran-based derivatives as acetylcholinesterase inhibitors for the treatment of Alzheimer's disease: Design, synthesis, biological evaluation, molecular docking and 3D-QSAR investigation
Abd El-Karim, Somaia S.; Anwar, Manal M.; Ahmed, Nesreen S.; Syam, Yasmin M.; Elseginy, Samia A.; Aly, Hanan F.; Younis, Eman A.; Khalil, Wagdy K. B.; Ahmed, Kawkab A.; Mohammed, Faten F.; Rizk, Maha
European Journal of Medicinal Chemistry (2023115766 doi
 
Lead generation from N-[benzyl(4-phenylbutyl)carbamoyl]amino acid as a novel LPA1 antagonist for the treatment of systemic sclerosis
Kobayashi, Yuki; Uneuchi, Fumito; Naruse, Takumi; Matsuda, Daisuke; Okumura-Kitajima, Lisa; Kajiyama, Hiromitsu; Wada, Reiko; Yonemoto, Yuki; Nakano, Koichiro; Toki, Hidetoh; Kamigaso, Shunsuke; Yamagishi, Jyunya; Tokura, Seiken; Kakinuma, Hiroyuki; Kuroda, Shoichi
European Journal of Medicinal Chemistry (2023115749 doi
 
Micafungin: A promising inhibitor of UBE2M in cancer cell growth suppression
Mamun, M. A. A.; Liu, Shuan; Zhao, Lijie; Zhao, Lijuan; Li, Zhong-Rui; Shen, Dandan; Zheng, Yu; Zheng, Yi-Chao; Liu, Hong-Min
European Journal of Medicinal Chemistry (2023115732 doi
 
Magic shotgun approach to anti-inflammatory pharmacotherapy: Synthesis of novel thienopyrimidine monomers/heterodimer as dual COX-2 and 15-LOX inhibitors endowed with potent antioxidant activity
Elsayed, Sara; Abdelkhalek, Ahmed S.; Rezq, Samar; Abu Kull, Mansour E.; Romero, Damian G.; Kothayer, Hend
European Journal of Medicinal Chemistry (2023115724 doi
 
Novel acridine-based LSD1 inhibitors enhance immune response in gastric cancer
Dai, Xing-Jie; Liu, Ying; Wang, Ning; Chen, He-Xiang; Wu, Jiang-Wan; Xiong, Xiao-Peng; Ji, Shi-Kun; Zhou, Ying; Shen, Liang; Wang, Shao-Peng; Liu, Hong-Min; Liu, Hui-Min; Zheng, Yi-Chao
European Journal of Medicinal Chemistry (2023115684 doi
 
Design, synthesis, and biological evaluation of 3, 5-disubsituted-1H-pyrazolo[3,4-b]pyridines as multiacting inhibitors against microtubule and kinases
Ning, Chengqing; Tao, Axiao; Xu, Jing
European Journal of Medicinal Chemistry (2023115687 doi
 
Cell-active, irreversible covalent inhibitors that selectively target the catalytic lysine of EGFR by using fluorosulfate-based SuFEx chemistry
Tang, Guanghui; Wang, Wei; Wang, Xuan; Ding, Ke; Ngan, SoFong Cam; Chen, Jiao-Yu; Sze, Siu Kwan; Gao, Liqian; Yuan, Peiyan; Lu, Xiaoyun; Yao, Shao Q.
European Journal of Medicinal Chemistry (2023115671 doi
 
Novel fused imidazotriazines acting as promising top. II inhibitors and apoptotic inducers with greater selectivity against head and neck tumors: Design, synthesis, and biological assessments
Al-Karmalawy, Ahmed A.; Rashed, Mahmoud; Sharaky, Marwa; Abulkhair, Hamada S.; Hammouda, Mohamed M.; Tawfik, Haytham O.; Shaldam, Moataz A.
European Journal of Medicinal Chemistry (2023115661 doi
 
Design, synthesis, and biological evaluation of a series of new anthraquinone derivatives as anti-ZIKV agents
Zhu, Yujia; Yu, Jianchen; Chen, Tao; Liu, Wenbin; Huang, Yun; Li, Junsen; Zhang, Bingzhi; Zhu, Ge; He, Zhenjian; Long, Yuhua; Yuan, Jie
European Journal of Medicinal Chemistry (2023115620 doi
 
Discovery of novel thymidylate synthase (TS) inhibitors that influence cancer angiogenesis and metabolic reprogramming in NSCLC cells
Dong, Gang; Li, Yu-heng; Guo, Jing-si; Lin, Qi-qi; Deng, Mei-yan; Xue, Wen-han; Li, Xin-yang; Meng, Fan-hao
European Journal of Medicinal Chemistry (2023115600 doi
 
Development of submicromolar 17β-HSD10 inhibitors and their in vitro and in vivo evaluation
Benek, Ondrej; Vaskova, Michaela; Miskerikova, Marketa; Schmidt, Monika; Andrys, Rudolf; Rotterova, Aneta; Skarka, Adam; Hatlapatkova, Jana; Karasova, Jana Zdarova; Medvecky, Matej; Hroch, Lukas; Vinklarova, Lucie; Fisar, Zdenek; Hroudova, Jana; Handl, Jiri; Capek, Jan; Rousar, Tomas; Kobrlova, Tereza; Dolezal, Rafael; Soukup, Ondrej; Aitken, Laura; Gunn-Moore, Frank; Musilek, Kamil
European Journal of Medicinal Chemistry (2023115593 doi
 
Discovery of 2,5-disubstituted furan derivatives featuring a benzamide motif for overcoming P-glycoprotein mediated multidrug resistance in MCF-7/ADR cell
Yang, Zhikun; Cai, Yue; Mao, Shen; Wu, Qihao; Zhu, Mengdi; Cao, Xiaoji; Wei, Bin; Tian, Jin-Miao; Bao, Xiaoze; Ye, Xinyi; Chen, Jianwei; Wang, Sijia; Yu, Yanlei; Zhang, Huawei; Sun, Xuanrong; Cui, Zining; Li, Yasheng; Wang, Hong
European Journal of Medicinal Chemistry (2023115462 doi
 
Synthesis of new multitarget-directed ligands containing thienopyrimidine nucleus for inhibition of 15-lipoxygenase, cyclooxygenases, and pro-inflammatory cytokines
Abdelkhalek, Ahmed S.; Kothayer, Hend; Rezq, Samar; Orabi, Khaled Y.; Romero, Damian G.; El-Sabbagh, Osama I.
European Journal of Medicinal Chemistry (2023115443 doi
 
Modulating leishmanial pteridine metabolism machinery via some new coumarin-1,2,3-triazoles: Design, synthesis and computational studies
Hassan, Nayera W.; Sabt, Ahmed; El-Attar, Maryam A. Z.; Ora, Mikko; Bekhit, Alaa El-Din A.; Amagase, Kikuko; Bekhit, Adnan A.; Belal, Ahmed S. F.; Elzahhar, Perihan A.
European Journal of Medicinal Chemistry 253 (2023115333 doi
 
Synthesis and evaluation of DAG-lactone derivatives with HIV-1 latency reversing activity
Ishii, Takahiro; Kobayakawa, Takuya; Matsuda, Kouki; Tsuji, Kohei; Ohashi, Nami; Nakahata, Shingo; Noborio, Airi; Yoshimura, Kazuhisa; Mitsuya, Hiroaki; Maeda, Kenji; Tamamura, Hirokazu
European Journal of Medicinal Chemistry (2023115449 doi
 
Bifunctional robots inducing targeted protein degradation
Sobhia, M. Elizabeth; Kumar, Harish; Kumari, Sonia
European Journal of Medicinal Chemistry (2023115384 doi
 
Potential RNA-dependent RNA polymerase (RdRp) inhibitors as prospective drug candidates for SARS-CoV-2
Bekheit, Mohamed S.; Panda, Siva S.; Girgis, Adel S.
European Journal of Medicinal Chemistry 252 (2023115292 doi
 
Recent advances in the development of methyltransferase (MTase) inhibitors against (re)emerging arboviruses diseases dengue and Zika
Delgado-Maldonado, Timoteo; Moreno-Herrera, Antonio; Pujadas, Gerard; Vázquez-Jiménez, Lenci K.; González-González, Alonzo; Rivera, Gildardo
European Journal of Medicinal Chemistry 252 (2023115290 doi
 
Repurposing 1,2,4-oxadiazoles as SARS-CoV-2 PLpro inhibitors and investigation of their possible viral entry blockade potential
Ayoup, Mohammed Salah; ElShafey, Mariam M.; Adbel-hamid, Hamida; Ghareeb, Doaa A.; Abu-Serie, Marwa M.; Heikal, Lamia A.; Teleb, Mohamed
European Journal of Medicinal Chemistry (2023115272 doi
 
Development of novel pyrazole, imidazo[1,2-b]pyrazole, and pyrazolo[1,5-a]pyrimidine derivatives as a new class of COX-2 inhibitors with immunomodulatory potential
Ayman, Radwa; Abusaif, Moustafa S.; Radwan, A. M.; Elmetwally, Amira M.; Ragab, Ahmed
European Journal of Medicinal Chemistry 249 (2023115138 doi
 
Development of novel pyrazole, imidazo[1,2-b]pyrazole, and pyrazolo[1,5-a]pyrimidine derivatives as a new class of COX-2 inhibitors with immunomodulatory potential
Ayman, Radwa; Abusaif, Moustafa S.; Radwan, A. M.; Elmetwally, Amira M.; Ragab, Ahmed
European Journal of Medicinal Chemistry 249 (2023115138 doi
 
Discovery of novel benzamide derivatives bearing benzamidophenyl and phenylacetamidophenyl scaffolds as potential antitumor agents via targeting PARP-1
Lu, Guoqing; Nie, Wenxing; Xin, Meixiu; Meng, Yingfen; Jiang, Jiayao; Gu, Jiayi; Cheng, Xinyi; Chan, Albert S. C.; Zou, Yong
European Journal of Medicinal Chemistry (2023115243 doi
 
Design, synthesis and evaluation of nitric oxide releasing derivatives of 2,4-diaminopyrimidine as novel FAK inhibitors for intervention of metastatic triple-negative breast cancer
Zhang, Jinlin; Xu, Kangping; Yang, Fei; Qiu, Yaoren; Li, Jiayi; Li, Jing; Wang, Wenxuan; Tan, Guishan; Zou, Zhenxing; Kang, Fenghua
European Journal of Medicinal Chemistry (2023115192 doi
 
Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators
Nain-Perez, Amalyn; Nilsson, Oscar; Lulla, Aleksei; Håversen, Liliana; Brear, Paul; Liljenberg, Sara; Hyvönen, Marko; Borén, Jan; Grøtli, Morten
European Journal of Medicinal Chemistry (2023115177 doi
 
1,2,4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation
Pecoraro, Camilla; De Franco, Michele; Carbone, Daniela; Bassani, Davide; Pavan, Matteo; Cascioferro, Stella; Parrino, Barbara; Cirrincione, Girolamo; Dall’Acqua, Stefano; Moro, Stefano; Gandin, Valentina; Diana, Patrizia
European Journal of Medicinal Chemistry (2023115134 doi
 
Design, synthesis, and biological evaluation of novel glutaminase 1 allosteric inhibitors with an alkane chain tail group
Chang, Xiujin; Wang, Min; Zhang, Di; Zhang, Yuqing; Wang, Jubo; Li, Zhiyu; Bian, Jinlei; Xu, Xi
European Journal of Medicinal Chemistry 246 (2023115014 doi
 
Structure based design and evaluation of benzoheterocycle derivatives as potential dual HIV-1 protease and reverse transcriptase inhibitors
Zhu, Mei; Shan, Qi; Ma, Ling; Dong, Biao; Wang, Juxian; Zhang, Guoning; Wang, Minghua; Zhou, Jinming; Cen, Shan; Wang, Yucheng
European Journal of Medicinal Chemistry 246 (2023114981 doi
 
Design, synthesis and anti-AD effects of dual inhibitor targeting glutaminyl cyclase/GSK-3β
Xie, Yazhou; Chen, Chen; Lin, Shujing; Yu, Xi; Ye, Shuixian; Chen, Xiaojie; Ouyang, Na; Xiong, Wei; Li, Chenyang; Xu, Chenshu; Song, Guoli; Wu, Haiqiang
European Journal of Medicinal Chemistry (2023115089 doi
 
Design, synthesis and biological evaluation of novel phenylfuran-bisamide derivatives as P-glycoprotein inhibitors against multidrug resistance in MCF-7/ADR cell
Yang, Zhikun; Yang, Xue; Li, Yasheng; Cai, Yue; Yu, Yanlei; Zhuang, Wenya; Sun, Xuanrong; Li, Qingyong; Bao, Xiaoze; Ye, Xinyi; Tian, Jinmiao; Wei, Bin; Chen, Jianwei; Wu, Qihao; Zhang, Huawei; Mou, Xiaozhou; Wang, Hong
European Journal of Medicinal Chemistry (2023115092 doi
 
Computational, in vitro and radiation-based in vivo studies on acetamide quinazolinone derivatives as new proposed purine nucleoside phosphorylase inhibitors for breast cancer
El-Gazzar, Mostafa G. M.; Ghorab, Mostafa M.; Amin, Mohamed A.; Korany, Mohamed; Khedr, Mohammed A.; El-Gazzar, Marwa G.; sakr, Tamer M.
European Journal of Medicinal Chemistry (2023115087 doi
 
Synthesis of new class of non-sulfonamide bis-benzimidazoles as antitumor agents by inhibiting carbonic anhydrase-IX enzyme
Khan, Shakeel Ahmad; Shah, Zarbad; Shah, Syed Raza; Khan, Majid; Halim, Sobia Ahsan; Khan, Ajmal; Hussain, Javid; Abdellattif, Magda H.; Ahmad, Bashir; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules (2023128259 doi
 
Triazolothiadiazoles and triazolothiadiazines as potent α-glucosidase inhibitors: Mechanistic insights from kinetics studies, molecular docking and dynamics simulations
Ullah, Saeed; Waqas, Muhammad; Halim, Sobia Ahsan; Khan, Imtiaz; Khalid, Asaad; Abdalla, Ashraf N.; Makeen, Hafiz A.; Ibrar, Aliya; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules (2023126227 doi
 
Aggregation induced nucleic acids recognition by homodimeric asymmetric monomethyne cyanine fluorochromes in mesenchymal stem cells
Ishkitiev, Nikolay; Miteva, Marina; Micheva, Maria; Stoyanova, Tanya; Lozanova, Vesela V.; Lozanov, Valentin S.; Mihaylova, Zornitsa; Cheshmedzhieva, Diana V.; Kandinska, Meglena; Rangelov, Miroslav; Todorova, Nadezhda; Ilieva, Sonia; Baluschev, Stanislav; Gargallo, Raimundo; Calenic, Bogdan; Constantinescu, Ileana; Landfester, Katharina; Vasilev, Aleksey A.
International Journal of Biological Macromolecules (2023126094 doi
 
Targeted vaccine development against Bilophila wadsworthia to curb colon diseases: A multiepitope approach based on reverse vaccinology and computational analysis
Khan, Sara; Aziz, Shahkaar; Waqas, Muhammad; Kakar, Muhammad Azam; Ahmad, Sohail
International Journal of Biological Macromolecules (2023126002 doi
 
Structure-based identification of potential substrate antagonists for isethionate sulfite-lyase enzyme of Bilophila Wadsworthia: Towards novel therapeutic intervention to curb gut-associated illness
Aziz, Shahkaar; Waqas, Muhammad; Iqbal, Aqib; Halim, Sobia Ahsan; Abdellattif, Magda H.; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules 240 (2023124428 doi
 
Covalently phenolated-β-lactoglobulin-pullulan as a green halochromic biosensor efficiency monitored Barramundi fish's spoilage
Khalifa, Ibrahim; Nilsuwan, Krisana; Prodpran, Thummanoon; Benjakul, Soottawat
International Journal of Biological Macromolecules (2023125189 doi
 
Bioinformatics and immunoinformatics approach to develop potent multi-peptide vaccine for coxsackievirus B3 capable of eliciting cellular and humoral immune response
Ullah, Atta; Waqas, Muhammad; Aziz, Shahkaar; Rahman, Sadeeq ur; Khan, Sara; Khalid, Asaad; Abdalla, Ashraf N.; Uddin, Jalal; Halim, Sobia Ahsan; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules 239 (2023124320 doi
 
Predicted structure of odorant-binding protein 12 from Monochamus alternatus (Hope) suggests a mechanism of flexible odorant-binding
Xiang, Daokun; Abdelnabby, Hazem; Wang, Man-Qun
International Journal of Biological Macromolecules (2023125152 doi
 
Inhibition of microtubule affinity regulating kinase 4 by an acetylcholinesterase inhibitor, Huperzine A: Computational and experimental approaches
Alrouji, Mohammed; DasGupta, Debarati; Ashraf, Ghulam Md; Bilgrami, Anwar L.; Alhumaydhi, Fahad A.; Al Abdulmonem, Waleed; Shahwan, Moyad; Alsayari, Abdulrhman; Atiya, Akhtar; Shamsi, Anas
International Journal of Biological Macromolecules 235 (2023123831 doi
 
Regioselective syntheses of 2-oxopyridine carbonitrile derivatives and evaluation for antihyperglycemic and antioxidant potential
Saleem, Faiza; Haider, Maham; Khan, Khalid Mohammed; Özil, Musa; Baltaş, Nimet; Ul-Haq, Zaheer; Qureshi, Urooj; Salar, Uzma; Taha, Muhammad; Hameed, Shehryar; Ullah, Nisar
International Journal of Biological Macromolecules (2023124589 doi
 
Advanced investigation of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1: Statistical physics modeling and molecular docking study
Ben Khemis, Ismahene; Noureddine, Olfa; Smati, Houda; Aouaini, Fatma; Ben Hadj Hassine, Siwar; Ben Lamine, Abdelmottaleb
International Journal of Biological Macromolecules 233 (2023123548 doi
 
Synthesis and characterization of biologically active flurbiprofen amide derivatives as selective prostaglandin-endoperoxide synthase II inhibitors: In vivo anti-inflammatory activity and molecular docking
Alam, Aftab; Ali, Mumtaz; Rehman, Najeeb Ur; Latif, Abdul; Shah, Abdul Jabbar; Wazir, Nadeem Ullah; Lodhi, Muhammad Arif; Kamal, Masroor; Ayaz, Muhammad; Al-Harrasi, Ahmed; Ahmad, Manzoor
International Journal of Biological Macromolecules 228 (2023659-670 doi
 
DORN1 and GORK regulate stomatal closure in Arabidopsis mediated by volatile organic compound ethyl vinyl ketone
Gong, Junqing; Wang, Zhaoyuan; Guo, Zhujuan; Yao, Lijuan; Zhao, Chuanfang; Lin, Sheng; Ma, Songling; Shen, Yingbai
International Journal of Biological Macromolecules (2023123503 doi
 
Enzymatically mediated Gleditsia sinensis galactomannan based hydrogel inspired by wound healing process
Yuyu, E.; Chang, Zeyu; Lu, Jiahao; Ju, Yunshan; Jiang, Jianxin; Duan, Wengui; Li, Pengfei; Lei, Fuhou; Yao, Xi; Wang, Kun
International Journal of Biological Macromolecules (2023123152 doi
 
Developing a new multi-featured chitosan-quinoline Schiff base with potent antibacterial, antioxidant, and antidiabetic activities: design and molecular modeling simulation
Abdel-Baky, Yasser M.; Omer, Ahmed M.; El-Fakharany, Esmail M.; Ammar, Yousry A.; Abusaif, Moustafa S.; Ragab, Ahmed
Scientific Reports 13 (1) (202322792 doi
 
Inhibition of Drp1 orchestrates the responsiveness of breast cancer cells to paclitaxel but insignificantly relieves paclitaxel-related ovarian damage in mice
Alalawy, Adel I.; Sakran, Mohamed; Alzuaibr, Fahad M.; Alotaibi, Maeidh A.; El-Hefnawy, Mohamed E.; Hazazi, Abdulelah Y.; El-Gendy, Saad M.; Aidy, Esraa A.; Abdelaziz, Heba E.; Ismail, Doha F.; Hessien, Mohamed
Scientific Reports 13 (1) (202322782 doi
 
Prenylated isoflavonoids from Fabaceae against the NorA efflux pump in Staphylococcus aureus
Ika Irianti, Marina; Vincken, Jean-Paul; van Dinteren, Sarah; ter Beest, Ellen; Pos, Klaas Martinus; Araya-Cloutier, Carla
Scientific Reports 13 (1) (202322548 doi
 
Chia seeds oil ameliorate chronic immobilization stress-induced neurodisturbance in rat brains via activation of the antioxidant/anti-inflammatory/antiapoptotic signaling pathways
Khalifa, Norhan E.; Noreldin, Ahmed E.; Khafaga, Asmaa F.; El-Beskawy, Mohamed; Khalifa, Eman; El-Far, Ali H.; Fayed, Abdel-Hasseb A.; Zakaria, Abdeldayem
Scientific Reports 13 (1) (202322409 doi
 
Novel 3-(pyrazol-4-yl)-2-(1H-indole-3-carbonyl)acrylonitrile derivatives induce intrinsic and extrinsic apoptotic death mediated P53 in HCT116 colon carcinoma
Mohamed, Magda F.; Ibrahim, Nada S.; Saddiq, Amna A.; Abdelhamid, Ismail A.
Scientific Reports 13 (1) (202322486 doi
 
Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations
Rafiq, Huma; Hu, Junjian; Hakami, Mohammed Ageeli; Hazazi, Ali; Alamri, Mubarak A.; Alkhatabi, Hind A.; Mahmood, Arif; Alotaibi, Bader S.; Wadood, Abdul; Huang, Xiaoyun
Scientific Reports 13 (1) (202320147 doi
 
Structure prediction, docking studies and molecular cloning of novel Pichia kudriavzevii YK46 metalloprotease (MetPr) for improvement of feather waste biodegradation
Abd El-Aziz, Nagwa M.; Khalil, Bigad E.; El-Gamal, Nora N.
Scientific Reports 13 (1) (202319989 doi
 
Optimization of oil yield of Pelargonium graveolens L'Hér using Box-Behnken design in relation to its antimicrobial activity and in silico study
Wafa, Sanagik Sabry Abu El; El-Ashmawy, Ahmed A.; Kassem, Hanaa A. H.; Eissa, Ibrahim H.; Abu-Elghait, Mohammed; Younis, Nermin A.; Younis, Inas Y.
Scientific Reports 13 (1) (202319887 doi
 
Eucalyptus torquata L. flowers: a comprehensive study reporting their metabolites profiling and anti-gouty arthritis potential
Ashour, Rehab M. S.; El-Shiekh, Riham A.; Sobeh, Mansour; Abdelfattah, Mohamed A. O.; Abdel-Aziz, Marwa M.; Okba, Mona M.
Scientific Reports 13 (1) (202318682 doi
 
Synthesis of novel coumarin-based thiosemicarbazones and their implications in diabetic management via in-vitro and in-silico approaches
Zahra, Syeda Bakhtawar; Ullah, Saeed; Halim, Sobia Ahsan; Waqas, Muhammad; Huda, Noor Ul; Khan, Ajmal; Binsaleh, Ammena Y.; El-kott, Attalla F.; Hussain, Javid; Al-Harrasi, Ahmed; Shafiq, Zahid
Scientific Reports 13 (1) (202318014 doi
 
Impact of trifluoromethyl and sulfonyl groups on the biological activity of novel aryl-urea derivatives: synthesis, in-vitro, in-silico and SAR studies
Sroor, Farid M.; Mahrous, Karima F.; El-Kader, Heba A. M. Abd; Othman, Abdelmageed M.; Ibrahim, Nada S.
Scientific Reports 13 (1) (202317560 doi
 
Biological investigations of Aspergillus ficuum via in vivo, in vitro and in silico analyses
Shah, Zafar Ali; Khan, Khalid; Shah, Tanzeel; Ahmad, Nasir; Muhammad, Akhtar; Rashid, Haroon ur
Scientific Reports 13 (1) (202317260 doi
 
Synthesis, spectroscopic, DFT calculations, biological activity, SAR, and molecular docking studies of novel bioactive pyridine derivatives
Anwer, Kurls E.; Hamza, Zeinab K.; Ramadan, Ramadan M.
Scientific Reports 13 (1) (202315598 doi
 
Novel iodoquinazolinones bearing sulfonamide moiety as potential antioxidants and neuroprotectors
Soliman, Aiten M.; Ghorab, Walid M.; Lotfy, Dina M.; Karam, Heba M.; Ghorab, Mostafa M.; Ramadan, Laila A.
Scientific Reports 13 (1) (202315546 doi
 
Synthesis and cytotoxicity evaluation of novel 1,8-acridinedione derivatives bearing phthalimide moiety as potential antitumor agents
Khatab, Hassan A.; Hammad, Sherif F.; El‐Fakharany, Esmail M.; Hashem, Ahmed I.; El-Helw, Eman A. E.
Scientific Reports 13 (1) (202315093 doi
 
Anti-proliferative activity, molecular genetics, docking analysis, and computational calculations of uracil cellulosic aldehyde derivatives
Fahim, Asmaa M.; Dacrory, Sawsan; Elsayed, Ghada H.
Scientific Reports 13 (1) (202314563 doi
 
Novel VEGFR2 inhibitors with thiazoloquinoxaline scaffold targeting hepatocellular carcinoma with lower cardiotoxic impact
El-Hazek, Reham M. M.; Zaher, Nashwa H.; El-Gazzar, Mostafa G. M.; Fadel, Noha A.; El-Sabbagh, Walaa A.
Scientific Reports 13 (1) (202313907 doi
 
Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants
Hollingsworth, Scott A.; Noland, Cameron L.; Vroom, Karin; Saha, Anasuya; Sam, Miranda; Gao, Qinshan; Zhou, Haihong; Grandy, David U.; Singh, Sujata; Wen, Zhiyun; Warren, Christopher; Ma, Xiaohong Shirley; Malashock, Daniel; Galli, Jennifer; Go, Gwenny; Eddins, Michael; Mayhood, Todd; Sathiyamoorthy, Karthik; Fridman, Arthur; Raoufi, Fahimeh; Gomez-Llorente, Yacob; Patridge, Andrea; Tang, Yinyan; Chen, Shi-Juan; Bailly, Marc; Ji, Chengjie; Kingsley, Laura J.; Cheng, Alan C.; Geierstanger, Bernhard H.; Gorman, Daniel M.; Zhang, Lan; Pande, Kalyan
Scientific Reports 13 (1) (202313668 doi
 
Molecular modelling and site-directed mutagenesis provide insight into saccharide pyruvylation by the Paenibacillus alvei CsaB enzyme
Stefanović, Cordula; Hager-Mair, Fiona F.; Breslmayr, Erik; López-Guzmán, Arturo; Lim, Charlie; Blaukopf, Markus; Kosma, Paul; Oostenbrink, Chris; Ludwig, Roland; Schäffer, Christina
Scientific Reports 13 (1) (202313394 doi
 
Developing multitarget coumarin based anti-breast cancer agents: synthesis and molecular modeling study
Takla, Fiby N.; Bayoumi, Waleed A.; El-Messery, Shahenda M.; Nasr, Magda N. A.
Scientific Reports 13 (1) (202313370 doi
 
Effect of nanostructure lipid carrier of methylene blue and monoterpenes as enzymes inhibitor for Culex pipiens
Radwan, Ibrahim Taha; Sayed-Ahmed, Mohamed Z.; Ghazawy, Nirvina AbdelRaouf; Alqahtani, Saad S.; Ahmad, Sarfaraz; Alam, Nawazish; Alkhaibari, Abeer Mousa; Ali, Md Sajid; Selim, Abdelfattah; AbdelFattah, Eman Alaaeldin
Scientific Reports 13 (1) (202312522 doi
 
Molecular modeling study of micro and nanocurcumin with in vitro and in vivo antibacterial validation
Othman, Amal S.; Shamekh, Israa M.; Abdalla, Mohnad; Eltayb, Wafa A.; Ahmed, Nashwa A.
Scientific Reports 13 (1) (202312224 doi
 
Araucaria heterophylla oleogum resin essential oil is a novel aldose reductase and butyryl choline esterase enzymes inhibitor: in vitro and in silico evidence
Soliman, Amal F.; Sabry, Mohamed A.; Abdelwahab, Gehad
Scientific Reports 13 (1) (202311446 doi
 
New proapoptotic chemotherapeutic agents based on the quinolone-3-carboxamide scaffold acting by VEGFR-2 inhibition
El-Fakharany, Zeinab S.; Nissan, Yassin M.; Sedky, Nada K.; Arafa, Reem K.; Abou-Seri, Sahar M.
Scientific Reports 13 (1) (202311346 doi
 
Making a new bromo-containing cellulosic dye with antibacterial properties for use on various fabrics using computational research
El-Shall, Fatma N.; Fahim, Asmaa M.; Dacrory, Sawsan
Scientific Reports 13 (1) (202310066 doi
 
Molecular basis for the recognition of 24-(S)-hydroxycholesterol by integrin αvβ3
Gc, Jeevan B.; Chen, Justin; Pokharel, Swechha M.; Mohanty, Indira; Mariasoosai, Charles; Obi, Peter; Panipinto, Paul; Bandyopadhyay, Smarajit; Bose, Santanu; Natesan, Senthil
Scientific Reports 13 (1) (20239166 doi
 
Breast cancer prevention with liquiritigenin from licorice through the inhibition of aromatase and protein biosynthesis in high-risk women’s breast tissue
Hajirahimkhan, Atieh; Howell, Caitlin; Bartom, Elizabeth T.; Dong, Huali; Lantvit, Daniel D.; Xuei, Xiaoling; Chen, Shao-Nong; Pauli, Guido F.; Bolton, Judy L.; Clare, Susan E.; Khan, Seema A.; Dietz, Birgit M.
Scientific Reports 13 (1) (20238734 doi
 
The difference in the cellular uptake of tocopherol and tocotrienol is influenced by their affinities to albumin
Nakatomi, Takashi; Itaya-Takahashi, Mayuko; Horikoshi, Yosuke; Shimizu, Naoki; Parida, Isabella Supardi; Jutanom, Mirinthorn; Eitsuka, Takahiro; Tanaka, Yoshikazu; Zingg, Jean-Marc; Matsura, Tatsuya; Nakagawa, Kiyotaka
Scientific Reports 13 (1) (20237392 doi
 
Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2
Ghamry, Heba I.; Belal, Amany; El-Ashrey, Mohamed Kandeel; Tawfik, Haytham O.; Alsantali, Reem I.; Obaidullah, Ahmad J.; El-Mansi, Ahmed A.; Abdelrahman, Doaa
Scientific Reports 13 (1) (20237357 doi
 
Synthesis of pyrido-annelated [1,2,4,5]tetrazines, [1,2,4]triazepine, and [1,2,4,5]tetrazepines for anticancer, DFT, and molecular docking studies
Hassan, Aisha Y.; Shabaan, Sara N.; El-Sebaey, Samiha A.; Abou-Amra, Eman S.
Scientific Reports 13 (1) (20235585 doi
 
Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
Shalaby, Mona A.; Fahim, Asmaa M.; Rizk, Sameh A.
Scientific Reports 13 (1) (20234999 doi
 
Increasing the melting temperature of VHH with the in silico free energy score
Tomimoto, Yusuke; Yamazaki, Rika; Shirai, Hiroki
Scientific Reports 13 (1) (20234922 doi
 
Revisiting the inhibitory potential of protein kinase inhibitors against NEK7 protein via comprehensive computational investigations
Ejaz, Syeda Abida; Aziz, Mubashir; Zafar, Zeenat; Akhtar, Naveed; Ogaly, Hanan A.
Scientific Reports 13 (1) (20234304 doi
 
Design and synthesis of novel cytotoxic fluoroquinolone analogs through topoisomerase inhibition, cell cycle arrest, and apoptosis
Elanany, Mohamed A.; Osman, Essam Eldin A.; Gedawy, Ehab Mohamed; Abou-Seri, Sahar M.
Scientific Reports 13 (1) (20234144 doi
 
Novel Bromo and methoxy substituted Schiff base complexes of Mn(II), Fe(III), and Cr(III) for anticancer, antimicrobial, docking, and ADMET studies
Abdel-Rahman, Laila H.; Abdelghani, Amani A.; AlObaid, Abeer A.; El-ezz, Doaa Abou; Warad, Ismail; Shehata, Mohamed R.; Abdalla, Ehab M.
Scientific Reports 13 (1) (20233199 doi
 
In silico and in vitro anti-inflammatory study of phenolic compounds isolated from Eucalyptus maculata resin
Ali, Dalia E.; Gedaily, Rania A. El; Ezzat, Shahira M.; Sawy, Maged A. El; Meselhy, Meselhy R.; Abdel-Sattar, Essam
Scientific Reports 13 (1) (20232093 doi
 
Synthesis of new diphenyl urea-clubbed imine analogs and its Implications in diabetic management through in vitro and in silico approaches
Pasha, Anam Rubbab; Khan, Ajmal; Ullah, Saeed; Halim, Sobia Ahsan; Hussain, Javid; Khalid, Muhammad; Naseer, Muhammad Moazzam; El-kott, Attalla F.; Negm, Sally; Al-Harrasi, Ahmed; Shafiq, Zahid
Scientific Reports 13 (1) (20231877 doi
 
Synthesis of a new sulfadimidine Schiff base and their nano complexes as potential anti-COVID-19 and anti-cancer activity
Hosny, Shimaa; Ragab, Mona S.; Abd El-Baki, Randa F.
Scientific Reports 13 (1) (20231502 doi
 
N-terminal domain of tyrosyl-DNA phosphodiesterase I regulates topoisomerase I-induced toxicity in cells
Brettrager, Evan J.; Cuya, Selma M.; Tibbs, Zachary E.; Zhang, Jun; Falany, Charles N.; Aller, Stephen G.; van Waardenburg, Robert C. A. M.
Scientific Reports 13 (1) (20231377 doi
 
Integrated network pharmacology and experimental validation to explore the mechanisms underlying naringenin treatment of chronic wounds
Sun, Rui; Liu, Chunyan; Liu, Jian; Yin, Siyuan; Song, Ru; Ma, Jiaxu; Cao, Guoqi; Lu, Yongpan; Zhang, Guang; Wu, Zhenjie; Chen, Aoyu; Wang, Yibing
Scientific Reports 13 (1) (2023132 doi
 
Design, synthesis and characterization of lead compounds as anti-inflammatory drugs targeting mPGES-1 via enzymelink screening
Lu, Renzhong; Akasaka, Hironori; Ruan, Ke-He
Future Medicinal Chemistry 15 (9) (2023757-767 doi
 
Recent advances in the development of HIPK2 inhibitors as anti-renal fibrosis agents
Hao, Chao; Cao, Meng; Ouyang, Hanyi; Chen, Zhuo; Hu, Gaoyun; Li, Qianbin
Future Medicinal Chemistry 15 (5) (2023453-465 doi
 
Carbenoxolone disodium suppresses the migration of gastric cancer by targeting HDAC6
Song, Zhiyu; Zhao, Chenglong; Yan, Jingjing; Jiang, Dandan; Jia, Gang
Future Medicinal Chemistry 15 (4) (2023333-344 doi
 
Synthetic piperidine-substituted chalcones as potential hits for α-amylase inhibitory and antioxidant activities
Haq, Israr ul; Ali, Irfan; Salar, Uzma; Chigurupati, Sridevi; Qureshi, Urooj; Almahmoud, Suliman A.; Hameed, Shehryar; Konanki, Sreenadh; Ahmad, Manzoor; Ali, Mohsin; Haq, Zaheer Ul; Khan, Khalid M.
Future Medicinal Chemistry (2023doi
 
Multicomponent diastereoselective synthesis of tetrahydropyridines as α-amylase and α-glucosidase enzymes inhibitors
Saleem, Faiza; Shamim, Fariha; Özil, Musa; Baltaş, Nimet; Salar, Uzma; Ashraf, Sajda; Ul-Haq, Zaheer; Taha, Muhammad; Solangi, Mehwish; Khan, Khalid Mohammed
Future Medicinal Chemistry (2023doi
 
Synthesis of hydrazinylthiazole carboxylates: a mechanistic approach for treatment of diabetes and its complications
Mehmood, Hasnain; Akhtar, Tashfeen; Haroon, Muhammad; Shah, Muhammad; Rashid, Umer; Woodward, Simon
Future Medicinal Chemistry (2023doi
 
Polyhydroquinoline derivatives for diabetic management: synthesis, in vitro and in silico approaches
Talab, Faiz; Zainab; Alam, Aftab; Ali, Mumtaz; Rehman, Najeeb Ur; Ullah, Saeed; Halim, Sobia Ahsan; Islam, Mohammad Shahidul; Khan, Ajmal; Latif, Abdul; Ayaz, Muhammad; Al-Ghafri, Ahmed; Al-Harrasi, Ahmed; Ahmad, Manzoor
Future Medicinal Chemistry (2023doi
 
Indole–pyridine carbonitriles: multicomponent reaction synthesis and bio-evaluation as potential hits against diabetes mellitus
Solangi, Mehwish; Khan, Khalid Mohammed; Ji, Xingyue; Özil, Musa; Baltaş, Nimet; Salar, Uzma; Khan, Alamgir; Haq, Zaheer Ul; Meghwar, Herchand; Taha, Muhammad
Future Medicinal Chemistry (2023doi
 
Design, synthesis and bio-evaluation of indolin-2-ones as potential antidiabetic agents
Asuquo, Itohowo Gabriel; Solangi, Mehwish; Khan, Khalid Mohammed; Chigurupati, Sridevi; Otuokere, Ifeanyi Edozie; Ekuma, Francis Kalu; Salar, Uzma; Felemban, Shatha Ghazi; Rehman, Ashfaq Ur; Wadood, Abdul; Taha, Muhammad
Future Medicinal Chemistry (2023doi
 
Design and synthesis of novel uracil-linked Schiff bases as dual histone deacetylase type II/topoisomerase type I inhibitors with apoptotic potential
El-Kalyoubi, Samar; Elbaramawi, Samar S.; Eissa, Ahmed G.; Al-Ageeli, Essam; Hobani, Yahya Hasan; El-Sharkawy, Aya Ali; Mohamed, Hossam Taha; Al-Karmalawy, Ahmed A.; Abulkhair, Hamada S.
Future Medicinal Chemistry (2023doi
 
Discovery of new thieno[2,3-d]pyrimidines as EGFR tyrosine kinase inhibitors for cancer treatment
Sobh, Eman A.; Dahab, Mohammed A.; Elkaeed, Eslam B.; Alsfouk, Aisha A.; Ibrahim, Ibrahim M.; Metwaly, Ahmed M.; Eissa, Ibrahim H.
Future Medicinal Chemistry (2023doi
 
Novel amodiaquine analogues to treat cervical cancer and microbial infection in the future
Islam, Shamsul; Shahzad, Sohail Anjum; Hassan Bin Asad, Muhammad Hassham; Mannan, Abdul
Future Medicinal Chemistry (2023doi
 
Design, synthesis and antitumor activity of novel pyran-functionalized uracil derivatives: docking studies
Shehta, Wael; Agili, Fatimah; Farag, Basant; Said, Said A.; Youssif, Shaker; Abdraboh, Mohamed E.; El-Kalyoubi, Samar
Future Medicinal Chemistry (2023doi
 
N-Pyrazinylhydroxybenzamides as biologically active compounds: a hit-expansion study and antimicrobial evaluation
Kerda, M.; Šlechta, P.; Jand'ourek, O.; Konečná, K.; Hatoková, P.; Paterová, P.; Zitko, J.
Future Medicinal Chemistry (2023doi
 
New theobromine derivatives inhibiting VEGFR-2: design, synthesis, antiproliferative, docking and molecular dynamics simulations
Mahdy, Hazem A.; Elkady, Hazem; Taghour, Mohammed S.; Elwan, Alaa; Dahab, Mohammed A.; Elkady, Mohamed A.; Elsakka, Elsayed G. E.; Elkaeed, Eslam B.; Alsfouk, Bshra A.; Ibrahim, Ibrahim M.; Eissa, Ibrahim H.; Metwaly, Ahmed M.
Future Medicinal Chemistry (2023doi
 
Synthesis and in vitro study of pyrimidine–phthalimide hybrids as VEGFR2 inhibitors with antiproliferative activity
Shehta, Wael; Agili, Fatimah; Farag, Basant; Youssif, Shaker; Almehmadi, Samar J.; Elfeky, Sherin M.; El-Kalyoubi, Samar
Future Medicinal Chemistry (2023doi
 
Design and synthesis of selective FLT3 inhibitors via exploration of back pocket II
Wang, Qing-Xin; Cao, Yu-Hao; Yang, Li-Jin; Ma, Yi-Yuan; Li, Nan; Wu, Shi-Han; Chen, Lu; Wu, Jia-Zhen; Tong, Zhen-Jiang; Wang, Xiao-Long; Xue, Xin; Ding, Ning; Leng, Xue-Jiao; Chang, Liang; Dai, Wei-Chen; Yu, Yan-Cheng; Sun, Shan-Liang; Yang, Ye; Li, Nian-Guang; Shi, Zhi-Hao
Future Medicinal Chemistry (2023doi
 
Aminopyridone-linked benzimidazoles: a fragment-based drug design for the development of CDK9 inhibitors
Husseiny, Ebtehal M.; Abulkhair, Hamada S.; El-Hddad, Sanadelaslam S. A.; Osama, Nada; El-Zoghbi, Mona S.
Future Medicinal Chemistry (2023doi
 
Quinazolinone derivatives as new potential CDK4/6 inhibitors, apoptosis inducers and radiosensitizers for breast cancer
El-Gazzar, Mostafa G. M.; El-Gazzar, Marwa G.; Ghorab, Mostafa M.
Future Medicinal Chemistry (2023doi
 
Synthetic benzofuran-linked chalcones with dual actions: a potential therapeutic approach to manage diabetes mellitus
Ali, Irfan; Rafique, Rafaila; Khan, Khalid Mohammed; Chigurupati, Sridevi; Ji, Xingyue; Wadood, Abdul; Salar, Uzma; Almahmoud, Suliman A.; Rehman, Ashfaq Ur; Felemban, Shatha Ghazi; Hameed, Shehryar; Perveen, Shahnaz
Future Medicinal Chemistry (2023doi
 
Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4
Yue, Dongxiao; Hirao, Hajime
Journal of Chemical Information and Modeling (2023doi
 
Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands
Queirós-Reis, Luís; Mesquita, João R.; Brancale, Andrea; Bassetto, Marcella
Journal of Chemical Information and Modeling (2023doi
 
Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα–DNA Complex
Almeida, Nuno M. S.; Bali, Semiha Kevser; James, Deepak; Wang, Cong; Wilson, Angela K.
Journal of Chemical Information and Modeling (2023doi
 
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity
Tang, Xuechen; Kokot, Janik; Waibl, Franz; Fernández-Quintero, Monica L.; Kamenik, Anna S.; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2023doi
 
PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability
Hoerschinger, Valentin J.; Waibl, Franz; Pomarici, Nancy D.; Loeffler, Johannes R.; Deane, Charlotte M.; Georges, Guy; Kettenberger, Hubert; Fernández-Quintero, Monica L.; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2023doi
 
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets
Wang, Zhe; Zhong, Haiyang; Zhang, Jintu; Pan, Peichen; Wang, Dong; Liu, Huanxiang; Yao, Xiaojun; Hou, Tingjun; Kang, Yu
Journal of Chemical Information and Modeling (2023doi
 
Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening
Gomez-Gutierrez, Patricia; Rubio-Martinez, Jaime; Perez, Juan J.
Journal of Chemical Information and Modeling (2023doi
 
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment
Seidel, Thomas; Permann, Christian; Wieder, Oliver; Kohlbacher, Stefan M.; Langer, Thierry
Journal of Chemical Information and Modeling (2023doi
 
Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O-Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses
Takebe, Katsuki; Suzuki, Mamoru; Kuwada-Kusunose, Takao; Shirai, Satoko; Fukuzawa, Kaori; Takamiya, Tomoko; Uzawa, Narikazu; Iijima, Hiroshi
Journal of Chemical Information and Modeling (2023doi
 
HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials
Li, Yan; Zhang, Zhe; Wang, Renxiao
Journal of Chemical Information and Modeling (2023doi
 
Activity Models of Key GPCR Families in the Central Nervous System: A Tool for Many Purposes
El-Atawneh, Shayma; Goldblum, Amiram
Journal of Chemical Information and Modeling (2023doi
 
MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test Case
Endres, Erik; Yuan Chen, Natalia; Sotriffer, Christoph
Journal of Chemical Information and Modeling (2023doi
 
Exploration of the Interaction of Cadmium and Aptamer by Molecular Simulation and Development of Sensitive Capillary Zone Electrophoresis-Based Aptasensor
Muhammad, Irfan; Murtaza, Ghulam; Zhao, Yi; Rizvi, Aysha Sarfraz; Fu, Shangnan; Su, Xin; Qu, Feng
Journal of Chemical Information and Modeling (2023doi
 
3D-Sensitive Encoding of Pharmacophore Features
Berenger, Francois; Tsuda, Koji
Journal of Chemical Information and Modeling (2023doi
 
The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking
Cavasotto, Claudio N.; Di Filippo, Juan I.
Journal of Chemical Information and Modeling (2023doi
 
Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from Penaeus monodon: An In Silico Study through MD Simulations
González-Fernández, Cristina; Öhlknecht, Christoph; Diem, Matthias; Escalona, Yerko; Bringas, Eugenio; Moncalián, Gabriel; Oostenbrink, Chris; Ortiz, Inmaculada
Journal of Chemical Information and Modeling (2023doi
 
Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data
Duan, Yan-Jing; Fu, Li; Zhang, Xiao-Chen; Long, Teng-Zhi; He, Yuan-Hang; Liu, Zhao-Qian; Lu, Ai-Ping; Deng, Ya-Feng; Hsieh, Chang-Yu; Hou, Ting-Jun; Cao, Dong-Sheng
Journal of Chemical Information and Modeling (2023doi
 
Using Machine Learning To Predict Partition Coefficient (Log P) and Distribution Coefficient (Log D) with Molecular Descriptors and Liquid Chromatography Retention Time
Win, Zaw-Myo; Cheong, Allen M. Y.; Hopkins, W. Scott
Journal of Chemical Information and Modeling (2023doi
 
Structural Insights into Pseudomonas aeruginosa Exotoxin A–Elongation Factor 2 Interactions: A Molecular Dynamics Study
Gholami, Asma; Minai-Tehrani, Dariush; Mahdizadeh, Sayyed Jalil; Saenz-Mendez, Patricia; Eriksson, Leif A.
Journal of Chemical Information and Modeling (2023doi
 
embryoTox: Using Graph-Based Signatures to Predict the Teratogenicity of Small Molecules
Aljarf, Raghad; Tang, Simon; Pires, Douglas E. V.; Ascher, David B.
Journal of Chemical Information and Modeling (2023doi
 
A comprehensive review of small molecules targeting PI3K pathway: Exploring the structural development for the treatment of breast cancer
Dubey, Rahul; Sharma, Anushka; Gupta, Shankar; Gupta, G. D.; Asati, Vivek
Bioorganic Chemistry (2023107077 doi
 
New 2-alkoxycyanopyridine derivatives as inhibitors of EGFR, HER2, and DHFR: Synthesis, anticancer evaluation, and molecular modeling studies
Hawas, Samia S.; El-Sayed, Selwan M.; Elzahhar, Perihan A.; Moustafa, Mohamed A.
Bioorganic Chemistry 141 (2023106874 doi
 
Design, synthesis, in vitro and in silico evaluation of novel substituted 1,2,4-triazole analogues as dual human VEGFR-2 and TB-InhA inhibitors
Zawal, Amira G.; Abdel-Aziz, Marwa M.; Elbatreek, Mahmoud H.; El-Shanawani, Abdalla A.; Abdel-Aziz, Lobna M.; Elbaramawi, Samar S.
Bioorganic Chemistry 141 (2023106883 doi
 
Discovery of a potent and selective PARP1 degrader promoting cell cycle arrest via intercepting CDC25C-CDK1 axis for treating triple-negative breast cancer
Wu, Yiquan; Wu, Mingfei; Zheng, Xiaoli; Yu, Hengyuan; Mao, Xinfei; Jin, Yuyuan; Wang, Yanhong; Pang, Ao; Zhang, Jingyu; Zeng, Shenxin; Xu, Tengfei; Chen, Yong; Zhang, Bo; Lin, Nengming; Dai, Haibin; Wang, Yuwei; Yao, Xiaojun; Dong, Xiaowu; Huang, Wenhai; Che, Jinxin
Bioorganic Chemistry (2023106952 doi
 
Discovery of novel tetrahydrobenzothiophene derivatives as MSBA inhibitors for antimicrobial agents
Lai, Lin; Sun, Wanlin; Lu, Zhaoyang; Su, Xiaoyan; Hao, Jielei; Liu, Yuheng; Wu, Wen; Guan, Shan; Pei, Shuchen
Bioorganic Chemistry (2023106932 doi
 
Piperazine-2-carboxylic acid derivatives as MTDLs anti-Alzheimer agents: Anticholinesterase activity, mechanistic aspect, and molecular modeling studies
Soliman, Aya M.; Abd El-wahab, Hend A. A.; Akincioglu, Hulya; Gülçin, İlhami; Omar, Farghaly A.
Bioorganic Chemistry (2023106916 doi
 
Rational design and synthesis of novel quinazolinone N-acetohydrazides as type II multi-kinase inhibitors and potential anticancer agents
Abd El-Karim, Somaia S.; Syam, Yasmin M.; El Kerdawy, Ahmed M.; Abdel-Mohsen, Heba T.
Bioorganic Chemistry (2023106920 doi
 
4-Phenylcoumarin derivatives as new HIV-1 NNRTIs: Design, synthesis, biological activities, and computational studies
Batran, Rasha Z.; Sabt, Ahmed; Khedr, Mohammed A.; Allayeh, Abdou K.; Pannecouque, Christophe; Kassem, Asmaa F.
Bioorganic Chemistry (2023106918 doi
 
Novel VEGFR-2 inhibitors as antiangiogenic and apoptotic agents via paracrine and autocrine cascades: Design, synthesis, and biological evaluation
Abdel Rahman, Doaa E.; Fouad, Marwa A.; Mohammed, Eman R.; El-Zoheiry, Haidy H.; Abdelrasheed Allam, Heba
Bioorganic Chemistry 139 (2023106678 doi
 
Anti-inflammatory effect of 3-fluorophenyl pyrimidinylimidazo[2,1-b]thiazole derivatives as p38α inhibitors
Al-Sanea, Mohammad M.; Abdel-Maksoud, Mohammed S.; El-Behairy, Mohammed Farrag; Hamdi, Abdelrahman; Ur Rahman, Hidayat; Parambi, Della G. T.; Elbargisy, Rehab M.; Mohamed, Ahmed A. B.
Bioorganic Chemistry 139 (2023106716 doi
 
Pyrimidine-morpholine hybrids as potent druggable therapeutics for Alzheimer’s disease: Synthesis, biochemical and in silico analyses
Zaib, Sumera; Younas, Muhammad Tayyab; Khan, Imtiaz; Ali, Hafiz Saqib; McAdam, John; White, Jonathan M.; Jaber, Fadi; Awwad, Nasser S.; Ibrahium, Hala A.
Bioorganic Chemistry (2023106868 doi
 
Discovery of (S)-flurbiprofen-based novel azine derivatives as prostaglandin endoperoxide synthase-II inhibitors: Synthesis, in-vivo analgesic, anti-inflammatory activities, and their molecular docking
Alam, Aftab; Ali, Mumtaz; Zainab; Latif, Abdul; Ur Rehman, Najeeb; Jabbar Shah, Abdul; Amir Khan, Irfan; Ayaz, Muhammad; Ur Rahman, Sajjad; Al-Harrasi, Ahmed; Ahmad, Manzoor
Bioorganic Chemistry (2023106847 doi
 
Design, synthesis and molecular docking study of new pyrimidine-based hydrazones with selective anti-proliferative activity against MCF-7 and MDA-MB-231 human breast cancer cell lines
Badawi, Waleed A.; Samir, Mohamed; Fathy, Hazem M.; Okda, Tarek M.; Noureldin, Mohamed H.; Atwa, Gamal M. K.; AboulWafa, Omaima M.
Bioorganic Chemistry 138 (2023106610 doi
 
Synthesis and Biological evaluation of carboxamide and quinoline derivatives as P2X7R antagonists
Shah, Qasim; Hussain, Zahid; Ahmad Khan, Bilal; Jacobson, Kenneth A.; Iqbal, Jamshed
Bioorganic Chemistry (2023106796 doi
 
Molecular overlay-guided design of new CDK2 inhibitor thiazepinopurines: Synthesis, anticancer, and mechanistic investigations
Husseiny, Ebtehal M.; Abulkhair, Hamada S.; Saleh, Asmaa; Altwaijry, Najla; Zidan, Riham A.; Abdulrahman, Fatma G.
Bioorganic Chemistry (2023106789 doi
 
Design, synthesis and biological evaluation of 4-arylamino-pyrimidine derivatives as focal adhesion kinase inhibitors
Long, Zhiwu; Zuo, Yaqing; Li, Rongrong; Le, Yi; Dong, Yawen; Yan, Longjia
Bioorganic Chemistry (2023106792 doi
 
Methanesulfonamide derivatives as gastric safe anti-inflammatory agents: Design, synthesis, selective COX-2 inhibitory activity, histopathological and histochemical studies
Abdelall, Eman K. A.; Aboelnaga, Lamees S.; Hassan, Randa M.; Lamie, Phoebe F.
Bioorganic Chemistry (2023106787 doi
 
Blocking the major inflammatory pathways by newly synthesized thiadiazine derivatives via in-vivo, in-vitro and in-silico mechanism
Habib Ullah, Syed; Khan, Ajmal; Ahsan Halim, Sobia; Khan, Rasool; Pan, Xian-Dao; Ullah, Rahim; Wadood, Abdul; Khalid, Asaad; Abdalla, Ashraf N.; Khogeer, Soud; Al-Harrasi, Ahmed
Bioorganic Chemistry (2023106760 doi
 
Screening, characterization and specific binding mechanism of aptamers against human plasminogen Kringle 5
Duan, Meijiao; Li, Kewei; Zhang, Ling; Zhou, Yaqi; Bian, Liujiao; Wang, Cuiling
Bioorganic Chemistry 137 (2023106579 doi
 
New benzothienopyran and benzothienopyranopyrimidine derivatives as topoisomerase I inhibitors: Design, synthesis, anticancer screening, apoptosis induction and molecular modeling studies
Khalil, Nadia A.; Ahmed, Eman M.; Zaher, Ashraf F.; Alhamaky, Shimaa M.; Osama, Nada; El-Zoghbi, Mona S.
Bioorganic Chemistry 137 (2023106638 doi
 
Development of certain aminoquinazoline scaffolds as potential multitarget anticancer agents with apoptotic and anti-proliferative effects: Design, synthesis and biological evaluation
Amin, Noha H.; El-Saadi, Mohammed T.; Abdel-Fattah, Maha M.; Mohammed, Asmaa A.; Said, Eman G.
Bioorganic Chemistry 135 (2023106496 doi
 
Design, synthesis, and biological evaluation of 6-(imidazo[1,2-a] pyridin-6-yl) quinazolin-4(3H)-one derivatives as potent anticancer agents by dual targeting Aurora kinase and ROR1
Fan, Yanhua; Zhang, Feng; Xiong, Liang; Su, Mingzhi; Luo, Fang; Li, Mei; Li, Qing; Zhong, Ting; Yuan, Meitao; Xu, Yongnan; Mu, Shuzhen; Yang, Huarong
Bioorganic Chemistry 135 (2023106484 doi
 
Design, Synthesis, and Biological Evaluation of Artemyrianolide H Derivatives as Potential Antihepatoma Agents
Li, Tian-Ze; Yang, Xiao-Tong; Ma, Wen-Jing; Ma, Yun-Bao; Li, Feng-Jiao; Wang, Yong-Cui; Chen, Ji-Jun
Bioorganic Chemistry (2023106617 doi
 
Benzoxazole-appended piperidine derivatives as novel anticancer candidates against breast cancer
AboulWafa, Omaima M.; Daabees, Hoda M. G.; El-Said, Ahmed H.
Bioorganic Chemistry 134 (2023106437 doi
 
Design, synthesis, antimicrobial screening and molecular modeling of novel 6,7 dimethylquinoxalin-2(1H)-one and thiazole derivatives targeting DNA gyrase enzyme
Alqurashi, Raghad M.; Farghaly, Thoraya A.; Sabour, Rehab; Shaabana, Mohamed R.
Bioorganic Chemistry 134 (2023106433 doi
 
Design and synthesis of uracil/thiouracil based quinoline scaffolds as topoisomerases I&II inhibitors for chemotherapy: A new hybrid navigator with DFT calculation
El-Kalyoubi, Samar; Elbaramawi, Samar S.; Zordok, Wael A.; Malebari, Azizah M.; Safo, Martin K.; Ibrahim, Tarek S.; Taher, Ehab S.
Bioorganic Chemistry (2023106560 doi
 
Design, Synthesis, Molecular docking, and biological evaluation of novel 2,3-diaryl-1,3-thiazolidine-4-one derivatives as potential anti-inflammatory and cytotoxic agents
Mekhlef, Yosra O.; AboulMagd, Asmaa M.; Gouda, Ahmed M.
Bioorganic Chemistry (2023106411 doi
 
Design, synthesis and structure-activity relationship of N-phenyl aromatic amide derivatives as novel xanthine oxidase inhibitors
Hu, Sen-sen; Zhang, Ting-jian; Wang, Zhao-ran; Xu, En-yu; Wang, Qiu-yin; Zhang, Xu; Guo, Shuai; Ge, Gong-hui; Wang, Jing; Meng, Fan-hao
Bioorganic Chemistry (2023106403 doi
 
Schiff bases as linker in the development of quinoline-sulfonamide hybrids as selective cancer-associated carbonic anhydrase isoforms IX/XII inhibitors: A new regioisomerism tactic
El-Malah, Afaf; Taher, Ehab S.; Angeli, Andrea; Elbaramawi, Samar S.; Mahmoud, Zeinab; Moustafa, Nour; Supuran, Claudiu T.; Ibrahim, Tarek S.
Bioorganic Chemistry 131 (2023106309 doi
 
Exploring the cytotoxic effect and CDK-9 inhibition potential of novel sulfaguanidine-based azopyrazolidine-3,5-diones and 3,5-diaminoazopyrazoles
Husseiny, Ebtehal M.; S. Abulkhair, Hamada; El-Dydamony, Nehad M.; Anwer, Kurls E.
Bioorganic Chemistry (2023106397 doi
 
Length and rigidity of the spacer impact on aldose reductase inhibition of the 5F-like ARIs in a dual-occupied mode
Zeng, Yancong; Zheng, Ziyou; Yin, Meili; Li, Jiahao; Xu, Jun; Tang, Yinying; Zhang, Kun; Liu, Zhijun; Chen, Shijian; Sun, Pinghua; Chen, Heru
Bioorganic Chemistry 131 (2023106300
 
Exploring the dual effect of novel 1,4-diarylpyranopyrazoles as antiviral and anti-inflammatory for the management of SARS-CoV-2 and associated inflammatory symptoms
Malebari, Azizah M.; E. A. Ahmed, Hany; Ihmaid, Saleh K.; Omar, Abdelsattar M.; Muhammad, Yosra A.; Althagfan, Sultan S.; Aljuhani, Naif; A. A. El-Sayed, Abdel-Aziz; Halawa, Ahmed H.; El-Tahir, Heba M.; Turkistani, Safaa A.; Almaghrabi, Mohammed; K. B. Aljohani, Ahmed; El-Agrody, Ahmed M.; Abulkhair, Hamada S.
Bioorganic Chemistry 130 (2023106255 doi
 
On the construction of LIECE models for the serotonin receptor 5-HTR
Shahraki, Aida; Selent, Jana; Kolb, Peter
Journal of Computer-Aided Molecular Design (2023doi
 
Structural mechanism of Fab domain dissociation as a measure of interface stability
Pomarici, Nancy D.; Waibl, Franz; Quoika, Patrick K.; Bujotzek, Alexander; Georges, Guy; Fernández-Quintero, Monica L.; Liedl, Klaus R.
Journal of Computer-Aided Molecular Design (2023doi
 
(R)-PFI-2 Analogues as Substrates and Inhibitors of Histone Lysine Methyltransferase SETD7
Porzberg, Miriam; Lenstra, Danny; Damen, Eddy; Blaauw, Richard; Rutjes, Floris; Wegert, Anita; Mecinovic, Jasmin
ChemMedChem n/a (n/a) (2023e202300457 doi
 
Optimization of ketobenzothiazole-based type II transmembrane serine protease inhibitors to block H1N1 influenza virus replication
Colombo, Éloïc; Désilets, Antoine; Hassanzadeh, Malihe; Lemieux, Gabriel; Marois, Isabelle; Cliche, Dominic; Delbrouck, Julien A.; Murza, Alexandre; Jean, François; Marsault, Eric; Richter, Martin V.; Leduc, Richard; Boudreault, Pierre-Luc
ChemMedChem n/a (n/a) (2023e202300458 doi
 
Structural Modification of the Natural Product Valerenic Acid Tunes RXR Homodimer Agonism
Zaienne, Daniel; Isigkeit, Laura; Marschner, Julian A.; Duensing-Kropp, Silke; Höfner, Georg; Merk, Daniel
ChemMedChem n/a (n/a) (2023e202300404 doi
 
[1,2,4]Triazolo[1,5-c]pyrimidines as Tools to Investigate A3 Adenosine Receptors in Cancer Cell Lines
Federico, Stephanie; Persico, Margherita; Trevisan, Letizia; Biasinutto, Chiara; Bolcato, Giovanni; Salmaso, Veronica; Da Ros, Tatiana; Gianferrara, Teresa; Prencipe, Filippo; Kachler, Sonja; Klotz, Karl-Norbert; Pacor, Sabrina; Moro, Stefano; Spalluto, Giampiero
ChemMedChem n/a (n/a) (2023e202300299 doi
 
Scouting in silico different chemo-types of PDE4 inhibitors to guide the design of new anti-inflammatory/antioxidant agents
Cichero, Elena; Rapetti, Federica; Lusardi, Matteo; Scarano, Naomi; Alfei, Silvana; Altieri, Paola; Garibaldi, Silvano; Ameri, Pietro; Signorello, Maria Grazia; Brullo, Chiara
ChemMedChem n/a (n/a) (2023e202300046 doi
 
Anticancer activities of tetra-substituted imidazole-pyrimidine-sulfonamide hybrids as inhibitors of EGFR mutants
Alghamdi, Eman M.; Alamshany, Zahra M.; El Hamd, Mohamed A.; Taher, Ehab S.; El-Behairy, Mohammed Farrag; Norcott, Philip L.; Marzouk, Adel A.
ChemMedChem n/a (n/a) (2023doi
 
Challenges Based on Antiplasmodial and Antiviral Activities of 7-Chloro-4-aminoquinoline Derivatives
Mizuta, Satoshi; Mosaddeque, Farhana; Tun, Mya Myat Ngwe; Teklemichael, Awet Alem; Taniguchi, Mayumi; Hosokawa, Masashi; Yamaguchi, Tomoko; Makau, Juliann; Huy, Nguyen Tien; Mizukami, Shusaku; Nishida, Noriyuki; Morita, Kouichi; Hirayama, Kenji
ChemMedChem n/a (n/a) (2023doi
 
SHP-1 tyrosine phosphatase binding to c-Src kinase phosphor-dependent conformations: A comparative structural framework
Gul, Mehreen; Navid, Ahmad; Fakhar, Muhammad; Rashid, Sajid
PLOS ONE 18 (1) (2023e0278448 doi
 
In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase
Ali, Majid; Malik, Khuram; Zaidi, Asma; Farooq, Umar; Bukhari, Syed Majid; Majeed, Zahid; Mahnashi, Mater H.; Nawazish, Shamyla; Abdulwahab, Alqahtani; Alshaibari, Khaled S.
PLOS ONE 18 (6) (2023e0286159 doi
 
Thymoquinone effect on the Dictyostelium discoideum model correlates with functional roles for glutathione S-transferases in eukaryotic proliferation, chemotaxis, and development
Alsaffar, Nida; Fang, Yayin; Walters, Eric
PLOS ONE 18 (3) (2023e0282399 doi
 
The indole motif is essential for the antitrypanosomal activity of N5-substituted paullones
Ihnatenko, Irina; Müller, Marco J.; Orban, Oliver C. F.; Lindhof, Jens C.; Benítez, Diego; Ortíz, Cecilia; Dibello, Estefanía; Seidl, Leonardo L.; Comini, Marcelo A.; Kunick, Conrad
PLOS ONE 18 (11) (2023e0292946 doi
 
How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level
Wang, Kai; Wu, Yizhou; Lai, Lizhu; Wang, Xin; Sun, Shuya
PLOS ONE 18 (8) (2023e0290176 doi
 
Indenyl-thiazole and indenyl-formazan derivatives: Synthesis, anticancer screening studies, molecular-docking, and pharmacokinetic/ molin-spiration properties
Alfaifi, Ghaidaa H.; Farghaly, Thoraya A.; Magda, H. Abdellattif
PLOS ONE 18 (3) (2023e0274459 doi
 
Metagenomic discovery of lipases with predicted structural similarity to Candida antarctica lipase B
Jaito, Nongluck; Kaewsawat, Nattha; Phetlum, Suthathip; Uengwetwanit, Tanaporn
PLOS ONE 18 (12) (2023e0295397 doi
 
Polyphenol Fingerprint, Biological Activities, and In Silico Studies of the Medicinal Plant Cistus parviflorus L. Extract
El-Shibani, Fatma A. A.; Sulaiman, Ghassan M.; Abouzied, Amr S.; Al Ali, Amer; Abdulkarim, Abdulnaser Kh; Alamami, Abdullah D.; Asiri, Mohammed; Mohammed, Hamdoon A.
ACS Omega (2023doi
 
Inhibition of Acetylcholinesterase with Novel 1, 3, 4, Oxadiazole Derivatives: A Kinetic, In Silico, and In Vitro Approach
Begum, Farida; Yousaf, Muhammad; Iqbal, Sajid; Ullah, Nazif; Hussain, Anwar; Khan, Momin; Khalid, Asaad; Algarni, Alanood S.; Abdalla, Ashraf N.; Khan, Ajmal; Lodhi, Muhammad Arif; Al-Harrasi, Ahmed
ACS Omega (2023doi
 
Sculpting Secondary Structure of a Cyclic Peptide: Conformational Analysis of a Cyclic Hexapeptide Containing a Combination of l-Leu, d-Leu, and Aib Residues
Ito, Takahito; Yokoo, Hidetomo; Kato, Takuma; Doi, Mitsunobu; Demizu, Yosuke
ACS Omega (2023doi
 
An Insight into Anion Extraction by Amphiphiles: Hydrophobic Microenvironments as a Requirement for the Extractant Selectivity
Salvadori, Karolína; Onali, Alessia; Mathez, Gregory; Eigner, Václav; Dendisová, Marcela; Matějka, Pavel; Mullerová, Monika; Brancale, Andrea; Cuřínová, Petra
ACS Omega (2023doi
 
Exploring Novel Vitamin K Derivatives with Anti-SARS-CoV-2 Activity
Homma, Taiki; Okamoto, Mika; Koharazawa, Ryohto; Hayakawa, Mayu; Fushimi, Taiki; Tode, Chisato; Hirota, Yoshihisa; Osakabe, Naomi; Baba, Masanori; Suhara, Yoshitomo
ACS Omega (2023doi
 
Novel Kinetic Resolution of Thiazolo-Benzimidazolines Using MAO Enzymes
Villamil, Valentina; Vairoletti, Franco; Tijman, Ariel; López, Gonzalo; Peixoto de Abreu Lima, Alejandro; Saiz, Cecilia; Iglesias, César; Mahler, Graciela
ACS Omega (2023doi
 
New Thiophenyl-pyrazolyl-thiazole Hybrids as DHFR Inhibitors: Design, Synthesis, Antimicrobial Evaluation, Molecular Modeling, and Biodistribution Studies
Dawood, Dina H.; Sayed, Manal M.; Tohamy, Sally T. K.; Nossier, Eman S.
ACS Omega (2023doi
 
DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design
Khan, Mohemmed Faraz; Kandwal, Shubhangi; Fayne, Darren
ACS Omega (2023doi
 
Synthesis and Biological Evaluation of Benzothiazolyl-pyridine Hybrids as New Antiviral Agents against H5N1 Bird Flu and SARS-COV-2 Viruses
Metwally, Nadia Hanafy; Elgemeie, Galal Hamza; Fahmy, Fatma Gomaa
ACS Omega (2023doi
 
Promising Experimental Anti-SARS-CoV-2 Agent “SLL-0197800”: The Prospective Universal Inhibitory Properties against the Coming Versions of the Coronavirus
Rabie, Amgad M.; Abdel-Dayem, Marwa A.; Abdalla, Mohnad
ACS Omega (2023doi
 
Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening
Mamada, Hideaki; Takahashi, Mari; Ogino, Mizuki; Nomura, Yukihiro; Uesawa, Yoshihiro
ACS Omega (2023doi
 
Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents
Al-Humaidi, Jehan Y.; Gomha, Sobhi M.; Riyadh, Sayed M.; Ibrahim, Mohamed S.; Zaki, Magdi E. A.; Abolibda, Tariq Z.; Jefri, Ohoud A.; Abouzied, Amr S.
ACS Omega (2023doi
 
Virtual Screening and Biological Evaluation of Potential PD-1/PD-L1 Immune Checkpoint Inhibitors as Anti-Hepatocellular Carcinoma Agents
Kamal, Monica A.; Badary, Hedy A.; Omran, Dalia; Shousha, Hend I.; Abdelaziz, Ashraf O.; El Tayebi, Hend M.; Mandour, Yasmine M.
ACS Omega (2023doi
 
Cytotoxic Activity of Phytoconstituents Isolated from Monotheca buxifolia against Hepatocellular Carcinoma Cell Line HepG2: In Vitro and Molecular Docking Studies
Hassan, Said; Ahmad, Bashir; Khan, Muhammad Waseem; Shah, Zafar Abbass; Ullah, Amin; Ullah, Sana; Khan, Dilfaraz; Rizwan, Muhammad; Ahmad, Ajaz; Ali, Qurban; Kaushik, Prashant; Yilmaz, Semih
ACS Omega (2023doi
 
Integrating Chemical Profiling, In Vivo Study, and Network Pharmacology to Explore the Anti-inflammatory Effect of Pterocarpus dalbergioides Fruits and Its Correlation with the Major Phytoconstituents
Alnusaire, Taghreed S.; Sabouni, Ibrahim Lahbib; Khojah, Hanan; Qasim, Sumera; Al-Sanea, Mohammad M.; Siddique, Sadaf; Mokhtar, Fatma Alzahraa; Ahmed, Shaimaa R.
ACS Omega (2023doi
 
Triazolothiadiazoles and Triazolothiadiazines as New and Potent Urease Inhibitors: Insights from In Vitro Assay, Kinetics Data, and In Silico Assessment
Uddin, Jalal; Ullah, Saeed; Halim, Sobia Ahsan; Waqas, Muhammad; Ibrar, Aliya; Khan, Imtiaz; Bin Muhsinah, Abdullatif; Khan, Ajmal; Al-Harrasi, Ahmed
ACS Omega (2023doi
 
Novel 2-Acetamido-2-ylidene-4-imidazole Derivatives (El-Saghier Reaction): Green Synthesis, Biological Assessment, and Molecular Docking
El-Saghier, Ahmed M.; Abdou, Aly; Mohamed, Mounir A. A.; Abd El-Lateef, Hany M.; Kadry, Asmaa M.
ACS Omega (2023doi
 
Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders
Karki, Reagon; Gadiya, Yojana; Gribbon, Philip; Zaliani, Andrea
ACS Omega (2023doi
 
Studies on the Nonalkaloidal Secondary Metabolites of Hippeastrum vittatum (L’Her.) Herb. Bulbs
Khalifa, Marwa Fathy; Fahim, John Refaat; Allam, Ahmed E.; Shoman, Mai E.; El Zawily, Amr; Kamel, Mohamed Salah; Shimizu, Kuniyoshi; Attia, Eman Zekry
ACS Omega (2023doi
 
6-Aminoflavone Activates Nrf2 to Inhibit the Phospho-JNK/TNF-α Signaling Pathway to Reduce Amyloid Burden in an Aging Mouse Model
Ahmad, Shakeel; Shah, Shahid Ali; Nishan, Umar; Khan, Naeem; Almutairi, Mikhlid H.; Fozia, Fozia; Jamila, Nargis; Almutairi, Bader O.; Ullah, Zia
ACS Omega (2023doi
 
Taming Food–Drug Interaction Risk: Potential Inhibitory Effects of Citrus Juices on Cytochrome Liver Enzymes Can Safeguard the Liver from Overdose Paracetamol-Induced Hepatotoxicity
Shalaby, Aya S.; Eid, Hanaa H.; El-Shiekh, Riham A.; Mohamed, Osama G.; Tripathi, Ashootosh; Al-Karmalawy, Ahmed A.; Sleem, Amany A.; Morsy, Fatma Adly; Ibrahim, Khaled M.; Tadros, Soad H.; Youssef, Fadia S.
ACS Omega (2023doi
 
Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)
Abd El-Lateef, Hany M.; Khalaf, Mai M.; Amer, Amer A.; Kandeel, Mahmoud; Abdelhamid, Antar A.; Abdou, Aly
ACS Omega (2023doi
 
Meldrum-Based-1H-1,2,3-Triazoles as Antidiabetic Agents: Synthesis, In Vitro α-Glucosidase Inhibition Activity, Molecular Docking Studies, and In Silico Approach
Avula, Satya Kumar; Ullah, Saeed; Halim, Sobia Ahsan; Khan, Ajmal; Anwar, Muhammad U.; Csuk, René; Al-Harrasi, Ahmed; Rostami, Ali
ACS Omega (2023doi
 
Molecular Representations in Machine-Learning-Based Prediction of PK Parameters for Insulin Analogs
Einarson, Kasper A.; Bendtsen, Kristian M.; Li, Kang; Thomsen, Maria; Kristensen, Niels R.; Winther, Ole; Fulle, Simone; Clemmensen, Line; Refsgaard, Hanne H. F.
ACS Omega (2023doi
 
AQDnet: Deep Neural Network for Protein–Ligand Docking Simulation
Shiota, Koji; Suma, Akira; Ogawa, Hiroyuki; Yamaguchi, Takuya; Iida, Akio; Hata, Takahiro; Matsushita, Mutsuyoshi; Akutsu, Tatsuya; Tateno, Masaru
ACS Omega (2023doi
 
Copper-Catalyzed Asymmetric Hydroboration Reaction of Novel Methylene Isoindolinone Compounds through Microwave Irradiation and Their Antileishmanial and Antitoxoplasma Activities
Jellali, Hamida; Amri, Nasser; Mukhrish, Yousef E.; Al Nasr, Ibrahim S.; Koko, Waleed S.; Khan, Tariq A.; Deniau, Eric; Sauthier, Mathieu; Ghalla, Houcine; Hamdi, Naceur
ACS Omega (2023doi
 
Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors
AbdulHameed, Mohamed Diwan M.; Liu, Ruifeng; Wallqvist, Anders
ACS Omega (2023doi
 
Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES
Kaneko, Hiromasa
ACS Omega (2023doi
 
Dihydropyrazole Derivatives Act as Potent α-Amylase Inhibitors and Free Radical Scavengers: Synthesis, Bioactivity Evaluation, Structure–Activity Relationship, ADMET, and Molecular Docking Studies
Ali, Arif; Shah, Muhammad Ishaq Ali; Fu, Chaoping; Hussain, Zubair; Qureshi, Muhammad Nasimullah; Farman, Saira; Parveen, Zahida; Zada, Amir; Nayab, Saira; Fazil, Perveen; Ateeq, Muhammad; Rehman, Gauhar; Naeem, Mohammad; Ibrahim, Mohammad; Khan, Momin; Khan, Waliullah
ACS Omega (2023doi
 
PEGylated Graphene Oxide as a Nanodrug Delivery Vehicle for Podophyllotoxin (GO/PEG/PTOX) and In Vitro α-Amylase/α-Glucosidase Inhibition Activities
Islam, Fawad; Khan, Farman Ali; Khan, Nasir Mehmood; Ahmad, Shujaat; Alsaiari, Ahad Amer; Almehmadi, Mazen; Ahmad, Nadeem; Ul-Haq, Zaheer; Jan, Abdul Khaliq; Allahyani, Mamdouh; Alsharif, Abdulaziz; Falade, Ebenezer Ola
ACS Omega (2023doi
 
Cyanopyridinone- and Cyanopyridine-Based Cancer Cell Pim-1 Inhibitors: Design, Synthesis, Radiolabeling, Biodistribution, and Molecular Modeling Simulation
Mansour, Basem; Salem, Yomna A.; Attallah, Khaled M.; El-kawy, O. A.; Ibrahim, Ismail T.; Abdel-Aziz, Naglaa I.
ACS Omega (2023doi
 
Novel Fluorescent Benzothiazolyl-Coumarin Hybrids as Anti-SARS-COVID-2 Agents Supported by Molecular Docking Studies: Design, Synthesis, X-ray Crystal Structures, DFT, and TD-DFT/PCM Calculations
Abdallah, Amira E. M.; Abdel-Latif, Samir A.; Elgemeie, Galal H.
ACS Omega (2023doi
 
A Structural Network Analysis of Neuronal ArhGAP21/23 Interactors by Computational Modeling
Kouchi, Zen; Kojima, Masaki
ACS Omega (2023doi
 
Design and Synthesis of 2-(4-Bromophenyl)Quinoline-4-Carbohydrazide Derivatives via Molecular Hybridization as Novel Microbial DNA-Gyrase Inhibitors
Abd El-Lateef, Hany M.; Elmaaty, Ayman Abo; Abdel Ghany, Lina M. A.; Abdel-Aziz, Mohamed S.; Zaki, Islam; Ryad, Noha
ACS Omega (2023doi
 
Computational Insights into the Formation and Structure of S–N Containing Cyclic Peptides
Karabulut, Sedat; Wijerathne, Dananjana V.; Gauld, James W.
ACS Omega (2023doi
 
Molecular Modeling and Synthesis of Indoline-2,3-dione-Based Benzene Sulfonamide Derivatives and Their Inhibitory Activity against α-Glucosidase and α-Amylase Enzymes
Rasheed, Liaqat; Rehman, Wajid; Rahim, Fazal; Ali, Zahid; Alanazi, Ashwag S.; Hussain, Rafaqat; Khan, Imran; Alanazi, Mohammed M.; Naseer, Muhammad; Abdellattif, Magda H.; Hussain, Riaz; Khan, Shoaib; Taha, Muhammad; Ali Shah, Syed Adnan
ACS Omega (2023doi
 
Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study
Du, Dang Xuan; Khang, Nguyen Huu Duy; Tri, Nguyen Huu; Nam, Pham Cam; Thong, Nguyen Minh
ACS Omega (2023doi
 
Effective Synthesis and Biological Evaluation of Dicoumarols: Preparation, Characterization, and Docking Studies
Mnasri, Aziza; Amri, Nasser; Ghalla, Houcine; Gatri, Rafik; Hamdi, Naceur
ACS Omega (2023doi
 
Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes
Al-Harazie, Anwer G.; Gomaa, Esam A.; Zaky, Rania R.; Abd El-Hady, Mahmoud N.
ACS Omega (2023doi
 
SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands
Song, Qi; Zeng, Lingyu; Zheng, Qiang; Liu, Sen
ACS Omega (2023doi
 
Terminators or Guardians? Design, Synthesis, and Cytotoxicity Profiling of Chalcone-Sulfonamide Hybrids
Aboukhatwa, Shaimaa M.; Sidhom, Peter A.; Angeli, Andrea; Supuran, Claudiu T.; Tawfik, Haytham O.
ACS Omega (2023doi
 
Antiamnesic Effects of Novel Phthalimide Derivatives in Scopolamine-Induced Memory Impairment in Mice: A Useful Therapy for Alzheimer’s Disease
Karim, Nasiara; Khan, Inbisat; Khan, Imran; Halim, Sobia Ahsan; Khalid, Asaad; Abdalla, Ashraf N.; Rehman, Najeeb Ur; Khan, Ajmal; Al-Harrasi, Ahmed
ACS Omega (2023doi
 
Acylpyrazoline-Based Third-Generation Selective Antichlamydial Compounds with Enhanced Potency
Lu, Bin; Qiao, Qi; Park, Elizabeth R.; Wang, Yuxuan; Gilleran, John A.; Pan, Matthew; Pilch, Daniel S.; Wu, Xiang; Roberge, Jacques Y.; Fan, Huizhou
ACS Omega (2023doi
 
Bio-Oriented Synthesis of Novel Polyhydroquinoline Derivatives as α-Glucosidase Inhibitor for Management of Diabetes
Talab, Faiz; Ullah, Saeed; Alam, Aftab; Halim, Sobia Ahsan; Rehman, Najeeb Ur; Zainab; Ali, Mumtaz; Latif, Abdul; Khan, Ajmal; Al-Harrasi, Ahmed; Ahmad, Manzoor
ACS Omega (2023doi
 
Novel Thiopyrano[2,3-d]thiazole-pyrazole Hybrids as Potential Nonsulfonamide Human Carbonic Anhydrase IX and XII Inhibitors: Design, Synthesis, and Biochemical Studies
Metwally, Nadia Hanafy; El-Desoky, Ebrahim Adel
ACS Omega (2023doi
 
MetaDOCK: A Combinatorial Molecular Docking Approach
Kamal, Izaz Monir; Chakrabarti, Saikat
ACS Omega (2023doi
 
Novel Investigational Anti-SARS-CoV-2 Agent Ensitrelvir “S-217622”: A Very Promising Potential Universal Broad-Spectrum Antiviral at the Therapeutic Frontline of Coronavirus Species
Eltayb, Wafa A.; Abdalla, Mohnad; Rabie, Amgad M.
ACS Omega (2023doi
 
Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro
Alhazmi, Farhi S.; Morad, Moataz; Abou-Melha, Khlood; El-Metwaly, Nashwa M.
ACS Omega (2023doi
 
Discovery of novel benzimidazole acyclic C-nucleoside DNA intercalators halting breast cancer growth
Abd Al Moaty, Mohamed N.; El Kilany, Yeldez; Awad, Laila Fathy; Ibrahim, Nihal Ahmed; Abu-Serie, Marwa M.; El-Yazbi, Amira; Teleb, Mohamed
Archiv der Pharmazie n/a (n/a) (2023e2300454 doi
 
Unveiling the chemistry of 1,3,4-oxadiazoles and thiadiazols: A comprehensive review
Gour, Vivek K.; Yahya, Shaikh; Shahar Yar, Mohammad
Archiv der Pharmazie n/a (n/a) (2023e2300328 doi
 
Exploration of 1,2,3-triazolo fused triterpenoids as inhibitors of human coronavirus 229E targeting the viral nsp15 protein
Wang, Rui; Stevaert, Annelies; Truong, Tien Nguyen; Li, Qifei; Krasniqi, Besir; Van Loy, Benjamin; Voet, Arnout; Naesens, Lieve; Dehaen, Wim
Archiv der Pharmazie n/a (n/a) (2023e2300442 doi
 
Synthesis and neuroprotective activity of 3-aryl-3-azetidinyl acetic acid methyl ester derivatives
Šachlevičiūtė, Urtė; Gonzalez, Gabriel; Kvasnicová, Marie; Štěpánková, Šárka; Kleizienė, Neringa; Bieliauskas, Aurimas; Zatloukal, Marek; Strnad, Miroslav; Sløk, Frank A.; Kvasnica, Miroslav; Šačkus, Algirdas; Žukauskaitė, Asta
Archiv der Pharmazie n/a (n/a) (2023e2300378 doi
 
Design, synthesis, docking study, cytotoxicity evaluation, and PI3K inhibitory activity of Novel di-thiazoles, and bis(di-thiazoles)
Salem, Mostafa E.; Samir, Mohamed; Elwahy, Ahmed H. M.; Farag, Ahmed M.; Selim, Abdelfattah M.; Alsaegh, Aiman A.; Sharaky, Marwa; Bagato, Noha; Radwan, Ibrahim Taha
Journal of Molecular Structure (2023137379 doi
 
Fluorinated thiazole–thiosemicarbazones hybrids as potential PPAR-γ agonist and α-amylase, α-glucosidase antagonists: Design, synthesis, in silico ADMET and docking studies and hypoglycemic evaluation
Fayed, Eman A.; thabet, Aya; El-Gilil, Shimaa M. Abd; Elsanhory, Heba M. A.; Ammar, Yousry A.
Journal of Molecular Structure (2023137374 doi
 
Synthesis, crystal structure, DFT study, Hirshfeld surface analysis, molecular docking and antitumor activity of a novel SHP2 inhibitor
Song, Wenting; Li, Li; Liao, Tianhui; Chen, Dongmei; Jia, Yihe; Zhao, Xin; Zheng, Zhaopeng; Zhou, Zhixu
Journal of Molecular Structure (2023137320 doi
 
Comparison on Biological Inspection, Optimization, Cyclic Voltammetry, and Molecular Docking Evaluation of Novel Bivalent Transition Metal Chelates of Schiff Base Pincer Ligand
Nageeb, Alaa S.; Morsi, Mohamed A.; Gomaa, Esam A.; Hammouda, Mohamed M.; Zaky, Rania R.
Journal of Molecular Structure (2023137281 doi
 
Advances in Chalcone Derivatives: Unravelling Their Anticancer Potential Through Structure-Activity Studies
Sheikh, Khursheed Ahmad; Gupta, Amisha; Umar, Mohammad; Ali, Ruhi; Shaquiquzzaman, M.; Akhter, Mymoona; Khan, Mohammad Ahmed; Kaleem, Mohammad; Ambast, Pranav Kumar; Charan, Shyama; Alam, M. Mumtaz
Journal of Molecular Structure (2023137154 doi
 
Synthesis, Characterization, DFT, Biological Activity Evaluation, and Molecular Docking Analysis of New 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes
Khalaf, Mai M.; El-Lateef, Hany M. Abd; Gouda, Mohamed; Amer, Amer A.; Abdelhamid, Antar A.; Taleb, Manal F. Abou; Alfarsi, Anas; Ibrahim, Tamer Mohamed Abdelghani; El-Shamy, Hemdan; Abdou, Aly
Journal of Molecular Structure (2023137175 doi
 
Synthesis, Biological Evaluation and Molecular Docking Study of Indazole based Schiff Base Analogues as new Anti-diabetic Inhibitors
Taha, Muhammad; Gilani, Sadaf Jamal; Kazmi, Imran; Rahim, Fazal; Adalat, Bushra; Ullah, Hayat; Nawaz, Faisal; Wadood, Abdul; Ali, Zarshad; Shah, Syed Adnan Ali; Khan, Khalid Mohammed
Journal of Molecular Structure (2023137189 doi
 
Reactions of Group VIB metal carbonyls with two novel rigid macrocyclic Schiff base ligands incorporating acridine inter-crossing group
Ali, Doha S.; Kozakiewicz-Piekarz, Anna; Mohamed, Hassan A.; Ramadan, Ramadan M.; Elantabli, Fatma M.
Journal of Molecular Structure 1292 (2023136113 doi
 
Design, synthesis and biological evaluation of newly triazolo-quinoxaline based potential immunomodulatory anticancer molecules
Ward, Maged Mohammed Saleh Al; Abdallah, Abdallah E.; Zayed, Mohamed F.; Ayyad, Rezk Rezk; El-Zahabi, Mohamed Ayman
Journal of Molecular Structure (2023137041 doi
 
Benzimidazole Based Hybrids as Privileged Candidates for TopoII Inhibition: Design, Synthesis and Molecular Modeling Studies
Nawareg, Nareman A.; Mostafa, Amany S.; El-Messery, Shahenda M.; Nasr, Magda N. A.
Journal of Molecular Structure (2023137020 doi
 
New 2-aminobenzothiazole derivatives: Design, synthesis, anti-inflammatory and ulcerogenicity evaluation
Awaad, Sara S.; Sarhan, Mona O.; Mahmoud, Walaa R.; Nasr, Tamer; George, Riham F.; Georgey, Hanan H.
Journal of Molecular Structure 1291 (2023136042 doi
 
Indole 3-heterocyclic derivative: A potential antioxidant, antidiabetic agent and their docking study on alpha amylase
Jagadeesan, S.; Karpagam, S.; Noor, Ayesha; Basu, Ritee
Journal of Molecular Structure 1291 (2023136027 doi
 
Activated cyanoacetamide in heterocyclic synthesis: Design, synthesis, antitumor activity and docking study of some new pyrimidine derivatives
Emam, Dalia R.; Soliman, Nanees N.; Fadda, Ahmed A.; Bayoumy, Nesma M.
Journal of Molecular Structure (2023137009 doi
 
Novel diphenyl ether-heterocycles hybrids: Synthesis via Hantzsch and Biginelli reactions, molecular docking simulation, and antimicrobial activities
El-Gabry, Yassmen A.; Salem, Mostafa E.; Ibrahim, Nada S.; Elwahy, Ahmed H. M.; Abdelhamid, Ismail A.; Diab, Hadeer M.
Journal of Molecular Structure (2023136857 doi
 
Design, synthesis, in vitro urease inhibitory potentials and in silico molecular docking study of benzimidazole bearing thiosemicarbazides/sulfonamide Analogues
Alzahrani, Abdullah Yahya Abdullah; Adalat, Bushra; Ullah, Hayat; Taha, Muhammad; Othman, Mohamed S.; Fareid, Mohamed A.; Khaled, Azza M.; Rahim, Fazal
Journal of Molecular Structure (2023136850 doi
 
Pyrano-Coumarin Hybrids as Potential antimicrobial agents against MRSA Strains: Design, Synthesis, ADMET, Molecular Docking Studies, as DNA Gyrase Inhibitors
Fayed, Eman A.; Ebrahim, Maha A.; Fathy, Usama; Elawady, Alaa; Khalaf, Wafaa S.; Ramsis, Triveena M.
Journal of Molecular Structure (2023136663 doi
 
Synthesis and biological evaluation of novel isatin-hydrazide conjugates as potential antidiabetic agents
Alharthy, Rima D.; Zahra, Syeda Bakhtawar; Fatima, Noor; Tabassum, Arooma; Ullah, Saeed; Halim, Sobia Ahsan; Khan, Ajmal; Hussain, Javid; Al-Harrasi, Ahmed; Shafiq, Zahid
Journal of Molecular Structure 1288 (2023135783 doi
 
In vitro/in vivo effects of some new 2,5-disubstituted 1,3,4-oxadiazole and hydrazone analogues targeting Parkinson's disease
Karabelyov, Valentin; Angelova, Violina T.; Sharkov, Martin; Mihaylova, Rositsa; Popov, Georgi; Pencheva, Tania; Manov, Vasil; Dangalov, Miroslav; Todorova, Nadezhda; Kondeva-Burdina, Magdalena
Journal of Molecular Structure 1288 (2023135755 doi
 
Five new diorganotin complexes containing arylformylhydrazone ligands as anticancer agents
Jiang, Wu-Jiu; Tan, Yu-Xing; Fu, Yang; Peng, Yi-Yuan
Journal of Molecular Structure (2023136569 doi
 
Novel bis pyrimidine-pyrazolone and pyridinyl-4,5-dihydropyrimido[2,1[1]-c] [1,2,4]triazepine utilized Ultrasonic energy, anti-proliferative activity, docking simulation, and theoretical investigations
Aboelnaga, Asmaa; Soror, Sahar; Nassar, Ekhlass; Elabbady, Samia; Fahim, Asmaa M.
Journal of Molecular Structure (2023136517 doi
 
Design, synthesis and evaluation the bioactivities of novel 8-methoxy-1-azacoumarin-3-carboxamide derivatives as anti-diabetic agents
Behery, Mohammed El; El-Deen, Ibrahim M.; El-Zend, Manar A.; Barakat, Lamiaa A. A.
Journal of Molecular Structure (2023136486 doi
 
Synthesis, crystal and molecular structure, vibrational properties, DFT and Hirshfeld surface analyses of ethyl 1-isobutyl-3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate
Zhang, Jiayan; Ye, Wenjun; Wang, Sisi; Yao, Lihong; Song, Wenting; Qiu, Xiaosha; Zhou, Zhixu
Journal of Molecular Structure 1286 (2023135644 doi
 
Novel Pyridine-Thiazolidinone-Triazole Hybrid Glycosides Targeting EGFR and CDK-2: Design, Synthesis, Anticancer Evaluation, and Molecular Docking Simulation
Kassem, Asmaa F.; Omar, Mohamed A.; Nossier, Eman S.; Awad, Hanem M.; El-Sayed, Wael A.
Journal of Molecular Structure (2023136358 doi
 
Novel indole derivatives of dihydropyrimidinone: Synthesis, characterization, molecular docking and antimicrobial activity
Bhat, Mashooq A.; Naglah, Ahmed M.; Bakheit, Ahmed Hassan; Al-Omar, Mohamed A.; Ansari, Siddique Akber; Alkahtani, Hamad M.; Aleanizy, Fadilah Sfouq; Eltayb, Esra Kamal; Alqahtani, Fulwah Y.
Journal of Molecular Structure (2023136091 doi
 
Antimicrobial, antioxidant, and in silco studies of divalent metal complexes of novel aminopyrimidine Schiff base chelators
Chioma, Festus; Okpareke, Obinna; N, Sunday Okafor; Ezugwu, Chizoba I.
Journal of Molecular Structure (2023136070 doi
 
New Poly Heterocyclic Compounds Based on Pyrimidine-2-Thiones: Synthesis, Evaluation of Putative Antiviral Agents, DFT Calculation, and Molecular Modeling
Mohamed, Salwa F.; Abd-Elghaffar, Heba S.; Amr, Abd El-Galil E.; Elnaggar, Dina H.; Abou-Amra, Eman S.; Hosny, Hanaa M.; Mohamed, Ashraf M.; El-Shafy, Dina N. Abd
Journal of Molecular Structure (2023136083 doi
 
An efficient synthesis of bis-Schiff's bases of polyhydroquinoline derivatives via multistep reactions, anti-bacterial activities and DFT approach
Ismail, Muhammad; Ahmad, Rashid; Latif, Abdul; Khan, Adnan Ali; Ahmad, Manzoor; Khan, Ajmal; Al-Harrasi, Ahmed; Ali, Mumtaz
Journal of Molecular Structure (2023136059 doi
 
A Green Synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety
Abdallah, Abanoub Mosaad; Gomha, Sobhi M.; Zaki, Magdi E. A.; Abolibda, Tariq Z.; Kheder, Nabila A.
Journal of Molecular Structure (2023136044 doi
 
New thieno[2,3-b]pyridine-fused pyrimidin-4(3H)-ones as potential thymidylate synthase inhibitors: Synthesis, SAR, in vitro and in silico study
Sanad, Sherif M. H.; Mekky, Ahmed E. M.
Journal of Molecular Structure 1282 (2023135236 doi
 
Novel thioxoimidazolidinone derivatives as dual EGFR and CDK2 inhibitors: Design, synthesis, anticancer evaluation with in silico study
Hassan, Aisha Y.; Deeb, Moshira A. El; Elzoghbi, Mona S.; El-Sebaey, Samiha A.; Mohamed, Nada M.
Journal of Molecular Structure (2023136022 doi
 
N'-(3,4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide derivatives: Synthesis, Quantum Chemical Method, in silico ADMET, Molecular docking and Molecular dynamic simulations
Lorin, Solo; Anthony, L. Athishu; Jaganathan, R.; Kumaradhas, P.; Rajaraman, D.; Raja, K.
Journal of Molecular Structure (2023135933 doi
 
Synthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine
Adimudo, Hillary Chijioke; Agu, Chidike Justus; Okenyeka, Obinna U.; Eddy, Nnabuk O.; Dim, Ebubechukwu Nnamdi; Dege, Necmi; Bonardd, Sebastian; Vanka, Kumar; Ibezim, Akachukwu; Idika, Digbo Iku; Díaz, David Díaz; Obasi, Nnamdi Lawrence
Journal of Molecular Structure (2023135928 doi
 
Synthesis and molecular docking of new indeno[1,2-d]imidazole, indeno[1,2-e]triazine, indeno[1,2-c]pyrazole, and indeno[1,2-b]pyrrole polycyclic compounds as antibacterial and antioxidant agents
Saeed, Ali; Soliman, Ahbarah M.; Al-Taisan, Khulud M.; Abdel-Latif, Ehab; Ahmed, Abdullah A. A.; Alaizeri, ZabnAllah M.; Alhadlaq, Hisham A.
Journal of Molecular Structure (2023135763 doi
 
Synthesis, biological evaluation and molecular docking studies of a new magnesium (II) porphyrin complex
Ezzayani, Khaireddine; Alanazi, Amal N.; Khelifa, Arbia Ben; Mansour, Anissa; Alanazi, Rim; Hussein, Ishraga Eltoom Abdalla; Hajlaoui, Khaoula; Salih, Magdah Abdelbasit Nory
Journal of Molecular Structure (2023135702 doi
 
Exploring thiazole-based Schiff base analogs as potent α-glucosidase and α-amylase inhibitor: their synthesis and in-silico study
Taha, Muhammad; Hayat, Shawkat; Rahim, Fazal; Uddin, Nizam; Wadood, Abdul; Nawaz, Muhammad; Gollapalli, Mohammed; Rehman, Ashfaq Ur; Khan, Khalid Mohammed; Farooq, Rai Khalid
Journal of Molecular Structure (2023135672 doi
 
Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study
Mohamed, Hazem Ali; Ammar, Yousry A.; Elhagali, Gameel A. M.; Eyada, Hassan A.; Aboul-Magd, Dina S.; Ragab, Ahmed
Journal of Molecular Structure (2023135671 doi
 
Thermal kinetics and molecular modeling studies of ZnII-poly (vinyl alcohol-nicotinic acid) complexes
Ali, Ibraheem O.; Elhenawy, Ahmed A.; Elhadad, Ahmed; Ibrahim, Islam; Bakr, Mostafa F.; Salama, Tarek M.
Journal of Molecular Structure (2023135534 doi
 
Synthesis, DNA-Binding, Molecular Docking, and Cytotoxic Activity of a New 4-Amino-N-(5-selenocyanatothiazol-2-yl) benzenesulfonamide
Owidha, Zeid; Alansari, Rayan M.; Gouda, Moustafa A.; Hussein, Belal H. M.
Journal of Molecular Structure (2023135608 doi
 
Molecular interactions, binding stability, and synergistic inhibition on Acetylcholinesterase activity of Safranin O in combination with Quercetin and Gallic acid: in vitro and in silico study
Kadi, Imededdine; Eltayb, Wafa Ali; Boufissiou, Ahmed; Benaceur, Farouk; Bouchareb, Abderrazek; Soltan, Wissem Ben; Baladehi, Mohammadhadi Heidari; Kheniche, Abdelhakim; Abdalla, Mohnad
Journal of Molecular Structure (2023135562 doi
 
Novel 1,2,3,4-Tetrahydroisoquinoline-based Schiff Bases as Laccase Inhibitors: Synthesis and Biological Activity, 3D-QSAR, and Molecular Docking Studies
Xu, Huan; Lu, Xingxing; Sun, Tengda; He, Qi; Qi, Yue; Lin, Yufan; Yang, Xinling; Zhang, Li; Ling, Yun; Zhang, Xiaoming
Journal of Molecular Structure (2023135526 doi
 
Synthesis and Spectroscopic Characterization of Fluorescent 3-Acetyl-4-Hydroxy Coumarin for Biomedical and Latent Fingerprint Applications
Fouad, R.; Saif, M.; Mashaly, Mahmoud M.; Zekrallah, M.
Journal of Molecular Structure (2023135421 doi
 
Synthesis and biological evaluation of 2-nitrocinnamaldehyde derived thiosemicarbazones as urease inhibitors
Islam, Muhammad; Khan, Ajmal; Khan, Majid; Halim, Sobia Ahsan; Ullah, Saeed; Hussain, Javid; Al-Harrasi, Ahmed; Shafiq, Zahid; Tasleem, Mussarat; El-Gokha, Ahmed
Journal of Molecular Structure (2023135387 doi
 
Synthesis, Characterization, Crystal Structure, Hirshfeld Surface Analysis and DFT of 1,2-benzothiazine Metal (II) Complexes
Zainab, Shahana; Siddiqui, Waseeq Ahmad; Raza, Muhammad Asam; Ashraf, Adnan; Pervaiz, Muhammad; Ali, Faisal; Younas, Umer; Saleem, Aimon; Ashfaq, Muhammad; Tahir, Muhammad Nawaz
Journal of Molecular Structure (2023135316 doi
 
Synthesis, biological activities, molecular docking, theoretical calculations of some 1,3,4-oxadiazoles, 1,2,4-triazoles, and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines derivatives
Tolan, Hala E. M.; Fahim, Asmaa M.; Ismael, Eman H. I.
Journal of Molecular Structure (2023135238 doi
 
Synthesis, Biochemical Characterization and Molecular Modeling Studies of 5-(substituted benzylidene) pyrimidine-2,4,6-trione: Potential Inhibitors of Alkaline Phosphatase
Ejaz, Syeda Abida; Zain-ul-Abideen, Muhammad; Channar, Pervaiz Ali; Saeed, Aamer; Ahmed, Aftab; Katubi, Mohammad saleh; Alsaiari, Norah Salem; Abbas, Qamar; Dahlous, Kholood A.; Raza, Hussain; Kim, Song Ja; Mustafa, Muhammad Naeem
Journal of Molecular Structure (2023135225 doi
 
Triazole-tethered boswellic acid derivatives against breast cancer: synthesis, in vitro, and in-silico studies
Avula, Satya Kumar; Rehman, Najeeb Ur; Khan, Faizullah; Ullah, Obaid; Halim, Sobia Ahsan; Khan, Ajmal; Anwar, Muhammad U.; Rahman, Shaikh Mizanoor; Csuk, René; Al-Harrasi, Ahmed
Journal of Molecular Structure (2023135181 doi
 
Synthesis, antioxidant activity, docking simulation, and computational investigation of novel heterocyclic compounds and Schiff Bases from picric acid
Bayrak, Hacer; Fahim, Asmaa M.; Yaylaci Karahalil, Fatma; Azafad, Imane; Boyraci, Gülsüm Merve; Taflan, Ebru
Journal of Molecular Structure (2023135184 doi
 
Design, synthesis, and antiproliferative properties of new 1,2,3-triazole-carboximidamide derivatives as dual EGFR/VEGFR-2 inhibitors
Mahmoud, Mohamed A.; Mohammed, Anber F.; Salem, Ola I. A.; Rabea, Safwat M.; Youssif, Bahaa G. M.
Journal of Molecular Structure (2023135165 doi
 
Design, Synthesis, and Antibacterial Activity of a New Series of Ciprofloxacin-Thiadiazole Hybrid
Osman, Eman O.; Attia, Heba; Samir, Reham; Mahmoud, Zeinab
Journal of Molecular Structure (2023135135 doi
 
Discovery and biological evaluation of 2-((3-phenylisoxazol-5-yl) methoxy) benzamide derivatives as potent nucleocapsid inhibitors
Xie, Ziyue; Liang, Zhengcheng; Huang, Yunhou; Shi, Kaichuang; Zang, Ning; Wang, Mian; Liang, Taoyuan; Wei, Wanxing
Journal of Molecular Structure 1272 (2023134103 doi
 
Urease inhibitory activity on 1,2,3-triazoles-linked indomethacin derivatives; In vitro and in silico studies
Mbachu, Kingsley Adibe; E-Farwa, Umm; Khan, Maria Aqeel; Hameed, Shehryar; Lateef, Mehreen; Atta, Lubna; Ul-Haq, Zaheer; Khan, Khalid Mohammed; Ekundayo, Olusegun
Journal of Molecular Structure (2023134945 doi
 
Design and Synthesis of New Series of Chiral Pyrimidine and Purine analogs as COX-2 Inhibitors: Anticancer Screening, Molecular Modelling, and In Silico Studies
Hassan, Aisha Y.; Abou-Amra, Eman S.; El-Sebaey, Samiha A.
Journal of Molecular Structure (2023134930 doi
 
Design, Synthesis, DFT, Molecular Docking, and Biological Evalution of Pyrazole Derivatives as Potent Acetyl Cholinestrease Inhibitors
Abdelwahab, Huda E.; Ibrahim, Hesham Z.; Omar, Alaa Z.
Journal of Molecular Structure 1271 (2023134137 doi
 
Design, synthesis, in vitro anti-oxidant evaluation, a-amylase inhibition assay, and molecular docking analysis of 2-(2-benzylidenehydrazinyl)-4,4-diphenyl-1H-imidazol-5(4H)-ones
Aziz, Hamid; Saeed, Aamer; Jabeen, Farukh; Khan, Muhammad Aslam; Ur Rehman, Ashfaq; Khan, Muhammad Qasim; Saleem, Muhammad
Journal of Molecular Structure (2023134924 doi
 
Synthesis, antiproliferative and enzymatic inhibition activities of quinazolines incorporating benzenesulfonamide: cell cycle analysis and molecular modeling study
El-Azab, Adel S.; Alkahtani, Hamad M.; AlSaif, Nawaf A.; Al-Suwaidan, Ibrahim A.; Obaidullah, Ahmad J.; Alanazi, Mohammed M.; Al-Obaid, Abdulrahman M.; Al-Agamy, Mohamed H. M.; Abdel-Aziz, Alaa A. M.
Journal of Molecular Structure (2023134928 doi
 
Synthesis, biological evaluation and computational investigations of S-benzyl dithiocarbamates as the cholinesterase and monoamine oxidase inhibitors
Khan, Bilal Ahmad; Hamdani, Syeda Shamila; Alsfouk, Bshra A.; Ejaz, Syeda Abida; Aziz, Mubashir; Channar, Pervaiz Ali; Deniz, F. Sezer Senol; Orhan, Ilkay Erdogan; Hameed, Shahid; Saeed, Aamer; Jalil, Saquib; Iqbal, Jamshed
Journal of Molecular Structure 1271 (2023134138 doi
 
Design, Synthesis, Molecular Dynamic Simulation Studies, and Antibacterial Evaluation of New Spirocyclic Aminopyrimidines
Ragab, Sherif S.; Abdelraof, Mohamed; Elrashedy, Ahmed A.; Sweed, Ayman M. K.
Journal of Molecular Structure (2023134912 doi
 
Design, synthesis and molecular docking simulation of oxindole-based derivatives with dual VEGFR-2 and cholinesterase inhibitory activities
Srour, Aladdin M.; Dawood, Dina H.; Nossier, Eman S.; El-Shiekh, Riham A.; Mahmoud, Abeer E.; Hussien, Amal G.; Omran, Mervat M.; Ali, Mamdouh M.
Journal of Molecular Structure 1271 (2023134130 doi
 
Synthesis, anticancer, and docking of new thiadiazolyl-triazole analogues hybridized with thiazolidinone/thiophene
Al-Anazi, Menier
Journal of Molecular Structure (2023134864 doi
 
Discovery of pyrimidoindol and benzylpyrrolyl inhibitors targeting SARS-CoV-2 main protease (Mpro) through pharmacophore modelling, covalent docking, and biological evaluation
Mahgoub, Radwa E.; Mohamed, Feda E.; Ali, Bassam R.; Ferreira, Juliana; Rabeh, Wael M.; Atatreh, Noor; Ghattas, Mohammad A.
Journal of Molecular Graphics and Modelling (2023108672 doi
 
Understanding the contagiousness of Covid-19 strains: A Geometric approach
Vottero, Paola; Olivetti, Elena Carlotta; D'Agostino, Lucia Chiara; Di Grazia, Luca; Vezzetti, Enrico; Aminpour, Maral; Tuszynski, Jacek Adam; Marcolin, Federica
Journal of Molecular Graphics and Modelling (2023108670 doi
 
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery
Chen, Saian; Wulamu, Aziguli; Zou, Qiping; Zheng, Han; Wen, Li; Guo, Xi; Chen, Han; Zhang, Taohong; Zhang, Ying
Journal of Molecular Graphics and Modelling 123 (2023108506 doi
 
Application of computational methods for class A GPCR Ligand discovery
Szwabowski, Gregory L.; Baker, Daniel L.; Parrill, Abby L.
Journal of Molecular Graphics and Modelling (2023108434 doi
 
Binding and selectivity studies of phosphatidylinositol 3-kinase (PI3K) inhibitors
Al Hasan, Mohammad; Sabirianov, Matthew; Brown, Grace; Goettsch, Kaitlin; Yang, Stephen X.; Zhong, Haizhen A.
Journal of Molecular Graphics and Modelling (2023108433 doi
 
Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation
Szwabowski, Gregory L.; Cole, Judith A.; Baker, Daniel L.; Parrill, Abby L.
Journal of Molecular Graphics and Modelling (2023108429 doi
 
In vitro and in silico cholinesterase inhibitory potential of metabolites from Laurencia snackeyi (Weber-van Bosse) M. Masuda
Palaniveloo, Kishneth; Ong, Kuan Hung; Satriawan, Herland; Abdul Razak, Shariza; Suciati, Suciati; Hung, Hsin-Yi; Hirayama, Shin; Rizman-Idid, Mohammed; Tan, Jen Kit; Yong, Yoong Soon; Phang, Siew-Moi
3 Biotech 13 (10) (2023337 doi
 
Identification of potential inhibitors against Alzheimer-related proteins in Cordyceps militaris ethanol extract: experimental evidence and computational analyses
Thai, Nguyen Minh; Dat, Ton That Huu; Hai, Nguyen Thi Thanh; Bui, Thanh Q.; Phu, Nguyen Vinh; Quy, Phan Tu; Triet, Nguyen Thanh; Pham, Duy Toan; De Tran, Van; Nhung, Nguyen Thi Ai
3 Biotech 13 (9) (2023292 doi
 
Improvement of binding pose prediction of the MR1 covalent ligands by inclusion of simple pharmacophore constraints and structural waters in the docking process
Shamsara, Jamal; Schüürmann, Gerrit
3 Biotech 13 (8) (2023279 doi
 
Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations
DasGupta, Debarati; Mehrani, Ramin; Carlson, Heather A.; Sharma, Sumit
ACS Applied Bio Materials (2023doi
 
The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism
Arutyunova, Elena; Belovodskiy, Alexandr; Chen, Pu; Khan, Muhammad Bashir; Joyce, Michael; Saffran, Holly; Lu, Jimmy; Turner, Zoe; Bai, Bing; Lamer, Tess; Young, Howard S.; Vederas, John C.; Tyrrell, D. Lorne; Lemieux, M. Joanne; Nieman, James A.
ACS Bio & Med Chem Au (2023doi
 
Engineering of a Reductive Aminase to Enable the Synthesis of a Key Intermediate to a CDK 2/4/6 Inhibitor
Steflik, Jeremy; Gilio, Amelia; Burns, Michael; Grogan, Gideon; Kumar, Rajesh; Lewis, Russell; Martinez, Carlos
ACS Catalysis (202310065-10075 doi
 
Ancestral Sequence Reconstruction Enhances Gene Mining Efforts for Industrial Ene Reductases by Expanding Enzyme Panels with Thermostable Catalysts
Livada, Jovan; Vargas, Ariana M.; Martinez, Carlos A.; Lewis, Russell D.
ACS Catalysis (20232576-2585 doi
 
A Turn-On Fluorescent Amino Acid Sensor Reveals Chloroquine’s Effect on Cellular Amino Acids via Inhibiting Cathepsin L
Smith, Michael R.; Zhang, Le; Jin, Yizhen; Yang, Min; Bade, Anusha; Gillis, Kevin D.; Jana, Sadhan; Bypaneni, Ramesh Naidu; Glass, Timothy E.; Lin, Hening
ACS Central Science (2023doi
 
Probing RNA–Small Molecule Interactions Using Biophysical and Computational Approaches
Shino, Amiu; Otsu, Maina; Imai, Koji; Fukuzawa, Kaori; Morishita, Ella Czarina
ACS Chemical Biology (2023doi
 
Characterization of (R)- and (S)-[18F]OF-NB1 in Rodents as Positron Emission Tomography Probes for Imaging GluN2B Subunit-Containing N-Methyl-d-Aspartate Receptors
Ahmed, Hazem; Wallimann, Rahel; Gisler, Livio; Elghazawy, Nehal H.; Gruber, Stefan; Keller, Claudia; Liang, Steven H.; Sippl, Wolfgang; Haider, Ahmed; Ametamey, Simon M.
ACS Chemical Neuroscience (2023doi
 
Telaprevir Improves Memory and Cognition in Mice Suffering Ischemic Stroke via Targeting MALT1-Mediated Calcium Overload and Necroptosis
Zhang, Yi-Yue; Peng, Jing-Jie; Chen, Di; Liu, Hui-Qi; Yao, Bi-Feng; Peng, Jun; Luo, Xiu-Ju
ACS Chemical Neuroscience (2023doi
 
Small Molecule Decoys of Aggregation for Elimination of Aβ-Peptide Toxicity
Oasa, Sho; Kouznetsova, Valentina L.; Tiiman, Ann; Vukojević, Vladana; Tsigelny, Igor F.; Terenius, Lars
ACS Chemical Neuroscience (2023doi
 
DegraderTCM: A Computationally Sparing Approach for Predicting Ternary Degradation Complexes
Rossetti, Paolo; Apprato, Giulia; Caron, Giulia; Ermondi, Giuseppe; Rossi Sebastiano, Matteo
ACS Medicinal Chemistry Letters (2023doi
 
Nanomolar Benzothiazole-Based Inhibitors of 17β-HSD10 with Cellular Bioactivity
Hanzlova, Michaela; Miskerikova, Marketa Sedlacek; Rotterova, Aneta; Chalupova, Katarina; Jurkova, Katarina; Hamsikova, Marie; Andrys, Rudolf; Haleckova, Annamaria; Svobodova, Jana; Schmidt, Monika; Benek, Ondrej; Musilek, Kamil
ACS Medicinal Chemistry Letters (2023doi
 
Covalent S-Adenosylhomocysteine-Based DNA Methyltransferase 2 Inhibitors with a New Type of Aryl Warhead
Schwickert, Marvin; Zimmermann, Robert A.; Habeck, Tanja; Hoba, Sabrina N.; Nidoieva, Zarina; Fischer, Tim R.; Stark, Martin M.; Kersten, Christian; Lermyte, Frederik; Helm, Mark; Schirmeister, Tanja
ACS Medicinal Chemistry Letters (2023doi
 
An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries
Dekker, Tom; Janssen, Mathilde A. C. H.; Sutherland, Christina; Aben, Rene W. M.; Scheeren, Hans W.; Blanco-Ania, Daniel; Rutjes, Floris P. J. T.; Wijtmans, Maikel; de Esch, Iwan J. P.
ACS Medicinal Chemistry Letters (2023doi
 
Incorporation of an Isohexide Subunit Improves the Drug-like Properties of Bioactive Compounds
Sidduri, Achyutharao; Dresel, Mark J.; Knapp, Spencer
ACS Medicinal Chemistry Letters (2023doi
 
Unraveling an Alternative Mechanism in Polymer Self-Assemblies: An Order–Order Transition with Unusual Molecular Interactions between Hydrophilic and Hydrophobic Polymer Blocks
Hahn, Lukas; Zorn, Theresa; Kehrein, Josef; Kielholz, Tobias; Ziegler, Anna-Lena; Forster, Stefan; Sochor, Benedikt; Lisitsyna, Ekaterina S.; Durandin, Nikita A.; Laaksonen, Timo; Aseyev, Vladimir; Sotriffer, Christoph; Saalwächter, Kay; Windbergs, Maike; Pöppler, Ann-Christin; Luxenhofer, Robert
ACS Nano (2023doi
 
Thiophene-Extended Fluorescent Nucleosides as Molecular Rotor-Type Fluorogenic Sensors for Biomolecular Interactions
Kumagai, Tomotaka; Kinoshita, Ban; Hirashima, Shingo; Sugiyama, Hiroshi; Park, Soyoung
ACS Sensors (2023doi
 
Molecularly Imprinted Polymer Real-Time Gas Sensor for Ambient Methanol Vapor Analysis Developed Using Principles of Sustainable Chemistry
Cowen, Todd; Cheffena, Michael
ACS Sustainable Chemistry & Engineering (2023doi
 
Mussel-Inspired Electro-oxidation-Modified Three-Dimensional Printed Carriers for a Versatile Enzyme Immobilization Approach
Yang, Guanjia; Wang, Jialing; Shao, Wenming; Wang, Shimeng; Wu, Bin; Gao, Bingbing; He, Bingfang
ACS Sustainable Chemistry & Engineering (2023doi
 
Interception of Epoxide ring to quorum sensing system in Enterococcus faecalis and Staphylococcus aureus
Refai, Mohammed Y.; Elazzazy, Ahmed M.; Desouky, Said E.; Abu-Elghait, Mohammed; Fayed, Eman A.; Alajel, Sulaiman M.; Alajlan, Abdullah A.; Albureikan, Mona O.; Nakayama, Jiro
AMB Express 13 (1) (2023126 doi
 
Antimicrobial, antiproliferative activities and molecular docking of metabolites from Alternaria alternata
Khazaal, Heba T.; Khazaal, Mohamed T.; Abdel-Razek, Ahmed S.; Hamed, Ahmed A.; Ebrahim, Hassan Y.; Ibrahim, Reham R.; Bishr, Mokhtar; Mansour, Yara E.; El Dib, Rabab A.; Soliman, Hesham S. M.
AMB Express 13 (1) (202368 doi
 
Identification of novel organic polar materials: A machine learning study with importance sampling
Ghosh, Ayana; Trujillo, Dennis P.; Hazarika, Subhashis; Schiesser, Elizabeth; Swamynathan, M. J.; Ghosh, Saurabh; Zhu, Jian-Xin; Nakhmanson, Serge
APL Machine Learning 1 (4) (2023046115 doi
 
Structural insight into an anti-BRIL Fab as a G-protein-coupled receptor crystallization chaperone
Miyagi, Hikaru; Suzuki, Michihiko; Yasunaga, Mai; Asada, Hidetsugu; Iwata, So; Saito, Jun-ichi
Acta Crystallographica Section D 79 (5) (2023doi
 
Crystal structure of a covalently linked Aurora-A-MYCN complex
Diebold, Mathias; Schonemann, Lars; Eilers, Martin; Sotriffer, Christoph; Schindelin, Hermann
Acta Crystallographica Section D 79 (1) (2023doi
 
Computational strategies for PROTAC drug discovery
Wu, Jia; Wang, Wanhe; Leung, Chung-Hang
Acta Materia Medica 2 (2023  42-53 doi
 
Identification and optimization of peptide inhibitors to block VISTA/PSGL-1 interaction for cancer immunotherapy
Niu, Xiaoshuang; Wu, Menghan; Li, Guodong; Zhou, Xiuman; Cao, Wenpeng; Zhai, Wenjie; Wu, Aijun; Zhou, Xiaowen; Jin, Shengzhe; Chen, Guanyu; Li, Yanying; Du, Jiangfeng; Wu, Yahong; Qiu, Lu; Zhao, Wenshan; Gao, Yanfeng
Acta Pharmaceutica Sinica B (2023doi
 
Pharmacological inhibition of BAP1 recruits HERC2 to competitively dissociate BRCA1–BARD1, suppresses DNA repair and sensitizes CRC to radiotherapy
Yue, Xin; Liu, Tingyu; Wang, Xuecen; Wu, Weijian; Wen, Gesi; Yi, Yang; Wu, Jiaxin; Wang, Ziyang; Zhan, Weixiang; Wu, Ruirui; Meng, Yuan; Cao, Zhirui; Le, Liyuan; Qiu, Wenyan; Zhang, Xiaoyue; Li, Zhenyu; Chen, Yong; Wan, Guohui; Bu, Xianzhang; Peng, Zhenwei; Liu, Ran-yi
Acta Pharmaceutica Sinica B (2023doi
 
Zonisamide attenuates pressure overload-induced myocardial hypertrophy in mice through proteasome inhibition
Wu, Qian; Liu, Wan-jie; Ma, Xin-yu; Chang, Ji-shuo; Zhao, Xiao-ya; Liu, Ying-hua; Yu, Xi-yong
Acta Pharmacologica Sinica (2023doi
 
A Dendrimer Peptide (KK2DP7) Delivery System with Dual Functions of Lymph Node Targeting and Immune Adjuvants as a General Strategy for Cancer Immunotherapy
Zhang, Rui; Tang, Lin; Wang, Yusi; Tian, Yaomei; Wu, Siwen; Zhou, Bailing; Dong, Chunyan; Zhao, Binyan; Yang, Yuling; Xie, Daoyuan; Yang, Li
Advanced Science n/a (n/a) (20232300116 doi
 
Bridging the Binding Sites: Dualsteric Ligands for the Cannabinoid 2 Receptor (CB2R)
Tutov, Anna; Steinmüller, Sophie A. M.; Ramírez, Yesid A.; Jack, Christine E.; Soacha, Diego A. Rodríguez; Sotriffer, Christoph A.; Hislop, James N.; Decker, Michael
Advanced Therapeutics n/a (n/a) (20232200260 doi
 
Strong Dual Antipolymerase/Antiexonuclease Actions of Some Aminothiadiazole Antioxidants: A Promising In-Silico/In-Vitro Repurposing Research Study against the COVID-19 Omicron Virus (B.1.1.529.3 Lineage)
Rabie, Amgad M.; Eltayb, Wafa A.
Advances in Redox Research (2023100064 doi
 
Targeting EB3-IP3R3 Interface with Cognate Peptide Protects from Acute Respiratory Distress Syndrome
Kwok, Man Long; Geyer, Melissa; Chan, Wan Ching; Zhao, Shuangping; Gu, Lianzhi; Huang, Fei; Vogel, Steven M.; Petukhov, Pavel A.; Komarova, Yulia
American Journal of Respiratory Cell and Molecular Biology (2023doi
 
Biopanning of specific peptide for SARS-CoV-2 nucleocapsid protein and enzyme-linked immunosorbent assay-based antigen assay
Ma, Pengxin; Liu, Junchong; Pang, Shuang; Zhou, Wenhao; Yu, Haipeng; Wang, Mingyang; Dong, Tao; Wang, Yanbo; Wang, Qiqin; Liu, Aihua
Analytica Chimica Acta (2023341300 doi
 
A light-up fluorescence probe for wash-free analysis of Mu-opioid receptor and ligand-binding events
Jia, Yan; Xu, Lili; Wang, Lancheng; Yan, Kun; Chen, Jieru; Xu, Pengcheng; Di, Bin; Yan, Fang; Hu, Chi
Analytica Chimica Acta (2023341220 doi
 
Highly sensitive and label-free detection of influenza H5N1 viral proteins using affinity peptide and porous BSA/MXene nanocomposite electrode
Kim, Ji Hong; Cho, Chae Hwan; Shin, Jae Hwan; Yang, Jin Chul; Park, Tae Jung; Park, Jinyoung; Park, Jong Pil
Analytica Chimica Acta (2023341018 doi
 
Uncovering the molecular mechanisms of Fructus Choerospondiatis against coronary heart disease using network pharmacology analysis and experimental pharmacology
Gao, Xun; Zhang, Yue; Li, Tingting; Li, Jioajiao; Su, Yingying; Wang, Hongsen; Yan, Zhankuan; Qin, Kunming
Analytical Biochemistry (2023115214 doi
 
Innovative Highly Specific Nucleic Acid Isothermal Detection Assay Based on the Polymerization-Coupled Endonuclease Activity of Prokaryotic DNA Polymerase I
Li, Pintao; Lin, Qiuyuan; Xiong, Huiwen; Kong, Jilie; Ye, Xin; Fang, Xueen
Analytical Chemistry (2023doi
 
Nanoscale Carbonate Ion-Selective Amperometric/Voltammetric Probes Based on Ion–Ionophore Recognition at the Organic/Water Interface: Hidden Pieces of the Puzzle in the Nanoscale Phase
Elangovan, Subhashini; Puri, Surendra Raj; Madawala, Hiranya; Pantano, Justin; Pellock, Brett; Kiesewetter, Matthew K.; Kim, Jiyeon
Analytical Chemistry (2023doi
 
Diversification of a Novel α-Galactosyl Ceramide Hotspot Boosts the Adjuvant Properties in Parenteral and Mucosal Vaccines
Méndez, Yanira; Vasco, Aldrin V.; Ebensen, Thomas; Schulze, Kai; Yousefi, Mohammad; Davari, Mehdi; Wessjohann, Ludger A.; Guzmán, Carlos A.; Rivera, Daniel García; Westermann, Bernhard
Angewandte Chemie International Edition n/a (n/a) (2023e202310983 doi
 
Configuration-Induced Multichromism of Phenanthridine Derivatives: A Type of Versatile Fluorescent Probe for Microenvironmental Monitoring
Huang, Wei; Feng, Shiyu; Liu, Jie; Liang, Baoshuai; Zhou, Ya; Yu, Mengya; Liang, Jiayuan; Huang, Jiaguo; Lü, Xujie; Huang, Weiguo
Angewandte Chemie International Edition n/a (n/a) (2023doi
 
Amyposomes, a nanotechnological chaperone with anti-amyloidogenic activity
Re, Francesca; Giorgetti, Sofia; Biondi, Barbara; Scapin, Stefano; Mantegazza, Francesco; Cassina, Valeria; Sesana, Silvia Maria; Rizzi, Laura; Eberini, Ivano; Palazzolo, Luca; Beeg, Marten; Gobbi, Marco; Sardina, Marco; Masserini, Massimo
Annals of Medicine 55 (1) (20232205659 doi
 
Next generation of multispecific antibody engineering
Keri, Daniel; Walker, Matt; Singh, Isha; Nishikawa, Kyle; Garces, Fernando
Antibody Therapeutics (2023tbad027 doi
 
A phenothiazine urea derivative broadly inhibits coronavirus replication via viral protease inhibition
Forrestall, Katrina; Pringle, Eric S.; Sands, Dane; Duguay, Brett A.; Farewell, Brett; Woldemariam, Tekeleselassie; Falzarano, Darryl; Pottie, Ian; McCormick, Craig; Darvesh, Sultan
Antiviral Research 220 (2023105758 doi
 
Design and cytotoxic evaluation via apoptotic and antiproliferative activity for novel 11(4-aminophenylamino)neocryptolepine on hepatocellular and colorectal cancer cells
Nagy, Esraa Tariq; Ahmed, Abdullah A. S.; Elmongy, Elshaymaa I.; El-Gendy, Saad M.; Elmadbouh, Ibrahim; El Sayed, Ibrahim El Tantawy; Abd Eldaim, Mabrouk Attia; El-Gokha, Ahmed A.
Apoptosis (2023doi
 
Exploring Novel 1-Hydroxynaphthalene-2-Carboxanilides Based Inhibitors Against C-Jun N-Terminal Kinases Through Molecular Dynamic Simulation and WaterSwap Analysis
Jamal, Syed Babar; Ismail, Saba; Yousaf, Rimsha; Qazi, Asma Saleem; Iftikhar, Saba; Abbasi, Sumra Wajid
Applied Biochemistry and Biotechnology (2023doi
 
Inhibitory potential of rutin and rutin nano-crystals against Helicobacter pylori, colon cancer, hemolysis and Butyrylcholinesterase in vitro and in silico
Qanash, Husam; Al-Rajhi, Aisha M. H.; Almashjary, Majed N.; Basabrain, Ammar A.; Hazzazi, Mohannad S.; Abdelghany, Tarek M.
Applied Biological Chemistry 66 (1) (202379 doi
 
In vitro repress of breast cancer by bio-product of edible Pleurotus ostreatus loaded with chitosan nanoparticles
Al-Rajhi, Aisha M. H.; Ghany, Tarek M. Abdel
Applied Biological Chemistry 66 (1) (202333 doi
 
Drug repositioning: doxazosin attenuates the virulence factors and biofilm formation in Gram-negative bacteria
Elfaky, Mahmoud A.; Elbaramawi, Samar S.; Eissa, Ahmed G.; Ibrahim, Tarek S.; Khafagy, El-Sayed; Ali, Mohamed A. M.; Hegazy, Wael A. H.
Applied Microbiology and Biotechnology (2023doi
 
A mutant R70V/E166A of short manganese peroxidase showing Mn2+-independent dye decolorization
Wang, Junli; Yang, Jun; Huang, Wenhan; Huang, Wenting; Jia, Rong
Applied Microbiology and Biotechnology (2023doi
 
Photocatalytic activity of co-doped NPs based on ZnO as a new class of anti-microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation
Basseem, Mohga; Emam, Abeer A.; Kamal, Fatma H.; Gamal, Azaa M.; Abo Faraha, Samia A.
Applied Organometallic Chemistry n/a (n/a) (2023e7238 doi
 
Copper (II) complexes of a hydrazone ligand bearing quinoline moiety: Preparation, spectral, antitumor, and molecular docking studies
El-Inany, Gaber A.; Seleem, Hussein S.; El-Shetary, Basheir A.; El-Shafiy, Hoda F.; Nabeel, Asmaa I.; Madyan, Aml; Shebl, Magdy
Applied Organometallic Chemistry n/a (n/a) (2023e7233 doi
 
Synthesis, structural characterization, and in vitro biological activity studies of ternary metal complexes of 1,10-phenanthroline and the anti-inflammatory bromhexine drug
Mahmoud, Nessma F.; Omar, Norhan R. S.; Mohamed, Gehad G.; Sayed, Fatma N.
Applied Organometallic Chemistry n/a (n/a) (2023e7213 doi
 
Structural and biological studies of mononuclear metal (II) complexes containing hetero ligand based on 3-acetylpyridine thiosemicarbazone
BenGuzzi, Salima A.; S. Abubakr, Amrajaa; Hassan, Safaa S.
Applied Organometallic Chemistry n/a (n/a) (2023e7203 doi
 
Synthesis of a new Cd (II) complex as ionophores and its application in construction of a highly selective and sensitive cadmium (II) sensor in petroleum water samples
Mohammed, Mahdi A.; Fetoh, Ahmed; Youssef, Magdy M.; Abu El-Reash, Gaber M.; El-Reash, Y. G. Abou; Ali, Tamer Awad
Applied Organometallic Chemistry n/a (n/a) (2023e7186 doi
 
Synthesis, characterization, X-ray structure, DNA binding, antioxidant and docking study of new organotin(IV) complexes
Ramzan, Shaista; Rahim, Shahnaz; Hussain, Syed Tasleem; Holt, Katherine B.; Cockcroft, Jeremy Karl; Muhammad, Niaz; Ur-Rehman, Zia; Nawaz, Asif; Shujah, Shaukat
Applied Organometallic Chemistry n/a (n/a) (2023e7161 doi
 
Synthesis, Biological Activity, and the Effect of Ionization Radiation on the Spectral, XRD, and TGA Analysis of Cu(I), Cu(II), Zn(II), and Cd(II) Complexes
Aly, Samar A.; Hassan, Safaa S.; El-Boraey, Hanaa A.; Eldourghamy, Ayman; Abdalla, Ehab M.; Alminderej, Fahad M.; Elganzory, Hussein H.
Arabian Journal for Science and Engineering (2023doi
 
Pharmacological and Computational Evaluation of an Isoxazolone Derivative for Mitigating Cisplatin-Induced Neuropathic Pain
Nasir, Abdul; Waheed Khan, Abdul; Rafiq Khattak, Hamid; Samad, Abdul; Ullah, Sami; Khan, Haroon; Faheem, Muhammad; Bai, Qian
Arabian Journal of Chemistry (2023105454 doi
 
Design, synthesis, cytotoxic evaluation and molecular docking of novel 1, 3, 4-thiadiazole sulfonamides with azene and coumarin moieties as carbonic anhydrase inhibitors
Bondock, Samir; Albarqi, Tallah; Nasr, Tamer; Mohamed, Nada M.; Abdou, Moaz M.
Arabian Journal of Chemistry (2023104956 doi
 
Synthesis, Structural Characterization, DNA/HSA Binding, Molecular Docking and Anticancer Studies of Some D-Luciferin Complexes
Alshaikh, Nouf E.; Zaki, Mehvash; Sharfalddin, Abeer A.; Al-Radadi, Najlaa S.; Hussien, Mostafa A.
Arabian Journal of Chemistry (2023104845 doi
 
Phytochemical and biological activity profiles of Thymbra linearifolia: An exclusively native species of Libyan Green Mountains
Elshibani, Fatma A.; Mohammed, Hamdoon A.; Abouzied, Amr S.; Kh. Abdulkarim, Abdulnasir; Khan, Riaz A.; Almahmoud, Suliman A.; Huwaimel, Bader; Alamami, Abdullah J.
Arabian Journal of Chemistry (2023104775 doi
 
QSAR modeling, molecular docking and Molecular Dynamic Simulation of phosphorus-substituted quinoline derivatives as topoisomerase I inhibitors
Lahyaoui, M.; El-Idrissi, H.; Saffaj, T.; Ihssane, B.; Saffaj, N.; Mamouni, R.; Kandri Rodi, Y.
Arabian Journal of Chemistry (2023104783 doi
 
Discovery of novel indene-based hybrids as breast cancer inhibitors targeting Hsp90: Synthesis, bio-evaluation and molecular docking study
Alosaimy, Amal M.; Abouzied, Amr S.; M. R. Alsaedi, Amani; Alafnan, Ahmed; Alamri, Abdulwahab; Alamri, Mubarak A.; Khaled Bin Break, Mohammed; Sabour, Rehab; Farghaly, Thoraya A.
Arabian Journal of Chemistry (2023104569 doi
 
Do they make a good match? Molecular dynamics studies on CALB-catalyzed esterification of 3-phenylpropionic and cinnamic acids
Zieniuk, Bartłomiej; Stępniewski, Tomasz Maciej; Fabiszewska, Agata
Archives of Biochemistry and Biophysics (2023109807 doi
 
Altering Escherichia coli envelope integrity by mimicking the lipoprotein RcsF
TagElDein, Moustafa A.; Mohamed, Noha G.; Shahein, Yasser E.; Ziko, Laila; Hussein, Nahla A.
Archives of Microbiology 206 (1) (202312 doi
 
Leveraging molecular docking to understand Congo red degradation by Staphylococcus caprae MB400
Basharat, Zarrin; Asghar, Sehrish; Yasmin, Azra
Archives of Microbiology 205 (6) (2023250 doi
 
Machine Learning Models to Predict Ligand Binding Affinity for the Orexin 1 Receptor
Zhang, Vanessa Y.; O’Connor, Shayna L.; Welsh, William J.; James, Morgan H.
Artificial Intelligence Chemistry (2023100040 doi
 
Evaluating Point-Prediction Uncertainties in Neural Networks for Protein-ligand Binding Prediction
Fan, Ya Ju; Allen, Jonathan E.; McLoughlin, Kevin S.; Shi, Da; Bennion, Brian J.; Zhang, Xiaohua; Lightstone, Felice C.
Artificial Intelligence Chemistry (2023100004 doi
 
Preparation, purification, and biochemical of fat-degrading bacterial enzymes from pig carcass compost and its application
Duan, Xinran; Zhai, Wei; Li, Xintian; Wu, Sicheng; Wang, Ye; Wang, Lixia; Basang, Wangdui; Zhu, Yanbin; Gao, Yunhang
BMC Biotechnology 23 (1) (202348 doi
 
Design, spectral, molecular modeling, antimitotic, analytical and mechanism studies of phenyl isothiocyanate Girard's T derived metal complexes
Akl, Magda A.; El Mahdy, Nora A.; Elbadrawy, Zizi; El-Zeny, Abdelrahman S.; Mostafa, Mohsen M.
BMC Chemistry 17 (1) (2023153 doi
 
[1, 8]-Naphthyridine derivatives as dual inhibitor of alkaline phosphatase and carbonic anhydrase
Alrokayan, Salman; Hussain, Tajamul; Alamery, Salman; Mohammed, Arif Ahmed; Mahmood, Abid; Ejaz, Syeda Abida; Langer, Peter; Iqbal, Jamshed
BMC Chemistry 17 (1) (2023142 doi
 
Fragment merging approach for design, synthesis, and biological assessment of urea/acetyl hydrazide clubbed thienopyrimidine derivatives as GSK-3β inhibitors
Saleh, Joseph S.; Abd El Hadi, Soha R.; Ibrahim, Hany S.; Elrazaz, Eman Z.; Abouzid, Khaled A. M.
BMC Chemistry 17 (1) (2023127 doi
 
Chalcone/1,3,4-Oxadiazole/Benzimidazole hybrids as novel anti-proliferative agents inducing apoptosis and inhibiting EGFR & BRAFV600E
Hagar, Fatma Fouad; Abbas, Samar H.; Gomaa, Hesham A. M.; Youssif, Bahaa G. M.; Sayed, Ahmed M.; Abdelhamid, Dalia; Abdel-Aziz, Mohamed
BMC Chemistry 17 (1) (2023116 doi
 
Chromatographic reversed HPLC and TLC-densitometry methods for simultaneous determination of serdexmethylphenidate and dexmethylphenidate in presence of their degradation products—with computational assessment
Kelani, Khadiga M.; Nassar, Ahmed M. W.; Omran, Gamal A.; Morshedy, Samir; Elsonbaty, Ahmed; Talaat, Wael
BMC Chemistry 17 (1) (202376 doi
 
Assessment of binding interaction to salmon sperm DNA of two antiviral agents and ecofriendly nanoparticles: comprehensive spectroscopic study
Abdel Hakiem, Ahmed Faried; El-Sagheir, Ahmed Mohsen Kamal; Draz, Mohammed E.; Mohamed, Niveen A.; Aboraia, Ahmed Safwat
BMC Chemistry 17 (1) (202339 doi
 
Insights on the in-vitro binding interaction between donepezil and bovine serum albumin
El Gammal, Reem N.; Elmansi, Heba; El-Emam, Ali A.; Belal, Fathalla; Elzahhar, Perihan A.; Belal, Ahmed S. F.; Hammouda, Mohammed E. A.
BMC Chemistry 17 (1) (202331 doi
 
Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column
Saleh, Ola Ahmed; Badawey, Amr Mohamed; Aboul-Enein, Hassan Y.; Fouad, Marwa Ahmed
BMC Chemistry 17 (1) (202322 doi
 
Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives
Metwally, Heba M.; Khalaf, Norhan A.; Abdel-Latif, Ehab; Ismail, Mohamed A.
BMC Chemistry 17 (1) (20236 doi
 
Mechanism underlying the effect of Pulsatilla decoction in hepatocellular carcinoma treatment: a network pharmacology and in vitro analysis
Liu, Kuijie; Cao, Zhenyu; Huang, Siqi; Kong, Fanhua
BMC Complementary Medicine and Therapies 23 (1) (2023405 doi
 
Afzelin induces immunogenic cell death against lung cancer by targeting NQO2
Xia, Lei; Xu, Xiaoqing; Li, Meijun; Zhang, Xinyue; Cao, Fang
BMC Complementary Medicine and Therapies 23 (1) (2023381 doi
 
Anti-atherosclerotic effects of naringenin and quercetin from Folium Artemisiae argyi by attenuating Interleukin-1 beta (IL-1β)/ matrix metalloproteinase 9 (MMP9): network pharmacology-based analysis and validation
Zhang, Lei; Yang, Zhihui; Li, Xinyi; Hua, Yunqing; Fan, Guanwei; He, Feng
BMC Complementary Medicine and Therapies 23 (1) (2023378 doi
 
Hepatocellular Carcinoma cells: activity of Amygdalin and Sorafenib in Targeting AMPK /mTOR and BCL-2 for anti-angiogenesis and apoptosis cell death
El-Sewedy, Tarek; Salama, Afrah Fatthi; Mohamed, Amro E.; Elbaioumy, Nashwa M.; El-Far, Ali H.; Albalawi, Aisha Nawaf; Elmetwalli, Alaa
BMC Complementary Medicine and Therapies 23 (1) (2023329 doi
 
Cytotoxic flavone-C-glycosides from the leaves of Dypsis pembana (H.E.Moore) Beentje & J.Dransf., Arecaceae: in vitro and molecular docking studies
Abdelrahim, Mohamed S.; Abdel-Baky, Afaf M.; Bayoumi, Soad A. L.; Mohamed, Shaymaa M.; Abdel-Mageed, Wael M.; Backheet, Enaam Y.
BMC Complementary Medicine and Therapies 23 (1) (2023214 doi
 
Network pharmacology and molecular docking study for biological pathway detection of cytotoxicity of the yellow jasmine flowers
El-Hawary, Seham S.; Albalawi, Marzough A.; Montasser, Ayat O. S.; Ahmed, Shaimaa R.; Qasim, Sumera; Shati, Ali A.; Alfaifi, Mohammad Y.; Elbehairi, Serag Eldin I.; Hassan, Omnia F.; Sadakah, Abdelfattah A.; Mokhtar, Fatma A.
BMC Complementary Medicine and Therapies 23 (1) (2023164 doi
 
Synergistic antiviral activity of Lactobacillus acidophilus and Glycyrrhiza glabra against Herpes Simplex-1 Virus (HSV-1) and Vesicular Stomatitis Virus (VSV): experimental and In Silico insights
Elebeedy, Dalia; Ghanem, Aml; Aly, Shaza H.; Ali, Mohamed A.; Faraag, Ahmed H. I.; El-Ashrey, Mohamed K.; salem, Aya M.; Hassab, Mahmoud A. El; Maksoud, Ahmed I. Abd El
BMC Microbiology 23 (1) (2023173 doi
 
Antibacterial, antibiofilm, and anti-quorum sensing activities of pyocyanin against methicillin-resistant Staphylococcus aureus: in vitro and in vivo study
Kamer, Amal M. Abo; Abdelaziz, Ahmed A.; Al-Monofy, Khaled B.; Al-Madboly, Lamiaa A.
BMC Microbiology 23 (1) (2023116 doi
 
In-silico and in-vitro screening of Asiatic acid and Asiaticoside A against Cathepsin S enzyme
Ajani, Temitope Akinwumi; Obikeze, Kenechukwu; Magwebu, Zandisiwe E.; Egieyeh, Samuel; Chauke, Chesa G.
BMC Pharmacology and Toxicology 24 (1) (202367 doi
 
The plant organellar primase-helicase directs template recognition and primosome assembly via its zinc finger domain
Peralta-Castro, Antolin; Cordoba-Andrade, Francisco; Díaz-Quezada, Corina; Sotelo-Mundo, Rogerio; Winkler, Robert; Brieba, Luis G.
BMC Plant Biology 23 (1) (2023467 doi
 
In Silico Method for the Screening of Phytochemicals against Methicillin-Resistant Staphylococcus Aureus
Tabassum, Riaz; Kousar, Sumaira; Mustafa, Ghulam; Jamil, Amer; Attique, Syed Awais
BioMed Research International 2023 (20235100400 doi
 
Identification of anti-cyanobacterial leads targeting carbonic anhydrase from phytochemical database using in silico approach
Padhiary, Archana; Mir, Showkat A.; Tete, Sheary S.; Baitharu, Iswar; Nayak, Binata
BioTechnologia 104 (2) (2023121-136 doi
 
Cancer-associated somatic mutations in human phosphofructokinase-1 reveal a critical electrostatic interaction for allosteric regulation of enzyme activity
Voronkova, Maria A.; Hansen, Heather L.; Cooper, Madison P.; Miller, Jacob; Sukumar, Narayanasami; Geldenhuys, Werner J.; Robart, Aaron; Webb, Bradley
Biochemical Journal (2023BCJ20230207 doi
 
Identification of cytochrome P450 2C18 and 2C76 in tree shrews: P450 2C18 effectively oxidizes typical human P450 2C9/2C19 chiral substrates warfarin and omeprazole with less stereoselectivity
Uno, Yasuhiro; Minami, Yuhki; Tsukiyama-Kohara, Kyoko; Murayama, Norie; Yamazaki, Hiroshi
Biochemical Pharmacology (2023115990 doi
 
Identification of α-Tocopherol succinate as an RFFL-substrate interaction inhibitor inducing peripheral CFTR stabilization and apoptosis
Taniguchi, Sachiho; Ono, Yuji; Doi, Yukako; Taniguchi, Shogo; Matsuura, Yuta; Iwasaki, Ayuka; Hirata, Noriaki; Fukuda, Ryosuke; Inoue, Keitaro; Yamaguchi, Miho; Tashiro, Anju; Egami, Daichi; Aoki, Shunsuke; Kondoh, Yasumitsu; Honda, Kaori; Osada, Hiroyuki; Kumeta, Hiroyuki; Saio, Tomohide; Okiyoneda, Tsukasa
Biochemical Pharmacology 215 (2023115730 doi
 
Activation of transient receptor potential channels is involved in reactive oxygen species (ROS)-dependent regulation of blood flow by (-)-epicatechin tetramer cinnamtannin A2
Fushimi, Taiki; Hirahata, Chie; Hiroki, Kento; Fujii, Yasuyuki; Calabrese, Vittorio; Suhara, Yoshitomo; Osakabe, Naomi
Biochemical Pharmacology 214 (2023115682 doi
 
Identification of a novel small-molecule inhibitor targeting TIM-3 for cancer immunotherapy
Wu, Menghan; Wu, Aijun; Zhang, Xiangrui; Li, Yang; Li, Beibei; Jin, Shengzhe; Dong, Qingyu; Niu, Xiaoshuang; Zhang, Lihan; Zhou, Xiaowen; Du, Jiangfeng; Wu, Yahong; Zhai, Wenjie; Zhou, Xiuman; Qiu, Lu; Gao, Yanfeng; Zhao, Wenshan
Biochemical Pharmacology 212 (2023115583 doi
 
Allosteric targeting resolves limitations of earlier LFA-1 directed modalities
Mancuso, Riccardo V.; Schneider, Gisbert; Hürzeler, Marianne; Gut, Martin; Zurflüh, Jonas; Breitenstein, Werner; Bouitbir, Jamal; Reisen, Felix; Atz, Kenneth; Ehrhardt, Claus; Duthaler, Urs; Gygax, Daniel; Schmidt, Albrecht G.; Krähenbühl, Stephan; Weitz-Schmidt, Gabriele
Biochemical Pharmacology (2023115504 doi
 
Crystal structure of Arabidopsis thaliana sulfotransferase SOT16 involved in glucosinolate biosynthesis
Iwamoto, Yuka; Saito, Seira; Teramoto, Takamasa; Maruyama-Nakashita, Akiko; Kakuta, Yoshimitsu
Biochemical and Biophysical Research Communications 677 (2023149-154 doi
 
The novel amylase function of the carboxyl terminal domain of Amy63
Sun, Yufan; Liu, Ge; Liu, Guangfeng; Tang, Haixu; Sun, Chaomin; Zhang, Wen; Chen, Li
Biochemical and Biophysical Research Communications (2023doi
 
Curcarticletiumin tautomerization in the mechanism of pentameric amyloid- β42 oligomers disassembly
Matsui, Atsuya; Bellier, Jean-Pierre; Hayashi, Daiki; Ishibe, Takafumi; Nakamura, Yoshiaki; Taguchi, Hiroyasu; Naruse, Nobuyasu; Mera, Yutaka
Biochemical and Biophysical Research Communications (2023doi
 
Biochemical and cellular effects of a novel missense mutation of the AGXT gene associated with Primary Hyperoxaluria Type 1
Gatticchi, Leonardo; Dindo, Mirco; Pampalone, Gioena; Conter, Carolina; Cellini, Barbara; Takayama, Tatsuya
Biochemical and Biophysical Research Communications (2023doi
 
Catalytic Site Constraints in the P450s Mediating Loganic Acid (7DLH) and Secologanic Acid Synthesis (SLAS) in Camptotheca
Rao, Priya; Yaroslavsky, Mark A.; Miller, Justin C.; Schuler, Mary A.
Biochemistry (2023doi
 
Activation of Munc13-1 by Diacylglycerol (DAG)-Lactones
Das, Joydip; You, Youngki; Mathukumalli, Kavya; Ann, Jihyae; Lee, Jeewoo; Marquez, Victor E.
Biochemistry (2023doi
 
Elucidation of a Thermodynamical Feature Attributed to Substrate Binding to the Prokaryotic H+/Oligopeptide Cotransporter YdgR with Calorimetric Analysis: The Substrate Binding Driven by the Change in Entropy Implies the Release of Bound Water Molecules from the Binding Pocket
Omori, Akiko; Sasaki, Shotaro; Kikukawa, Takashi; Shimono, Kazumi; Miyauchi, Seiji
Biochemistry (2023doi
 
Peptidase Activation by a Leader Peptide-Bound RiPP Recognition Element
Kretsch, Ashley M.; Gadgil, Mayuresh G.; DiCaprio, Adam J.; Barrett, Susanna E.; Kille, Bryce L.; Si, Yuanyuan; Zhu, Lingyang; Mitchell, Douglas A.
Biochemistry (2023doi
 
Repurposing dye ligands as antivirals via a docking approach on viral membrane and globular proteins – SARS-CoV-2 and HPV-16
Chen, Yi-Ming; Lu, Ching-Tai; Wang, Chia-Wen; Fischer, Wolfgang B.
Biochimica et Biophysica Acta (BBA) (2023184220 doi
 
Beyond rule-of-five: Permeability assessment of semi-PEPTIDIC macrocycles
L'Exact, Marion; Comeau, Christian; Bourhis, Alix; Boisvert, Olivier; Fröhlich, Ulrike; Létourneau, Danny; Marsault, Éric; Lavigne, Pierre; Grandbois, Michel; Boudreault, Pierre-Luc
Biochimica et Biophysica Acta (BBA) (2023184196 doi
 
Factor VIII A3 domain residues 1793–1795 represent a factor IXa-interactive site in the tenase complex
Takeyama, Masahiro; Furukawa, Shoko; Sasai, Kana; Horiuchi, Kaoru; Nogami, Keiji
Biochimica et Biophysica Acta (BBA) (2023130381 doi
 
TAF1 bromodomain inhibition as a candidate epigenetic driver of congenital heart disease
Leigh, Robert S.; Välimäki, Mika J.; Kaynak, Bogac L.; Ruskoaho, Heikki J.
Biochimica et Biophysica Acta (BBA) (2023166689 doi
 
Structural Optimization of Decoy Oligonucleotide-Based PROTAC That Degrades the Estrogen Receptor
Naganuma, Miyako; Ohoka, Nobumichi; Tsuji, Genichiro; Inoue, Takao; Naito, Mikihiko; Demizu, Yosuke
Bioconjugate Chemistry (2023doi
 
Pocket to Concavity: A Tool for the Refinement of Protein-Ligand Binding Site Shape from Alpha Spheres
Kudo, Genki; Hirao, Takumi; Yoshino, Ryunosuke; Shigeta, Yasuteru; Hirokawa, Takatsugu
Bioinformatics (2023btad212 doi
 
Metal Chelates of Sulfafurazole Azo Dye Derivative: Synthesis, Structure Affirmation, Antimicrobial, Antitumor, DNA Binding, and Molecular Docking Simulation
El-Ghamry, Hoda A.; Al-Ziyadi, Rajaa O.; Alkhatib, Fatmah M.; Takroni, Khadiga M.; Khedr, Abdalla M.
Bioinorganic Chemistry and Applications 2023 (20232239976 doi
 
Moxifloxacin Metal Complexes: Synthesis, Characterisation, Antimicrobial and Antidiabetic Activities with Docking Studies
Ali, Sajjad; Zheng, Huaiji; Zaidi, Asma; Ahmed Khan, Farhan; Majid Bukhari, Syed; Riaz, Muhammad; Mumtaz Khan, Muhammad; Sammi, Shehla; u-llah, Inham; Amin, Ammad; Jahangir, Muhammad
Bioinorganic Chemistry and Applications 2023 (20233754561 doi
 
Characterization of the active site in the thiocyanate-forming protein from Thlaspi arvense (TaTFP) using EPR spectroscopy
Hashemi Haeri, Haleh; Schneegans, Nicola; Eisenschmidt-Bönn, Daniela; Brandt, Wolfgang; Wittstock, Ute; Hinderberger, Dariush
Biological Chemistry (2023doi
 
Plasma and hepatic exposures of celecoxib and diclofenac prescribed alone in patients with cytochrome P450 2C9*3 modeled after virtual oral administrations and likely associated with adverse drug events reported in a Japanese database
Adachi, Koichiro; Ohyama, Katsuhiro; Tanaka, Yoichi; Nakano, Hina; Sato, Tasuku; Murayama, Norie; Shimizu, Makiko; Saito, Yoshiro; Yamazaki, Hiroshi
Biological and Pharmaceutical Bulletin advpub (2023doi
 
Synergistic Mutations Create Bacillus Subtilisin Variants with Enhanced Poly-l-Lactic Acid Depolymerization Activity
Cannon, Jordan A.; Reynolds, Todd B.
Biomacromolecules (2023doi
 
Rational engineering of glycosaminoglycan-based Dickkopf-1 scavengers to improve bone regeneration
Ruiz-Gómez, Gloria; Salbach-Hirsch, Juliane; Dürig, Jan-Niklas; Köhler, Linda; Balamurugan, Kanagasabai; Rother, Sandra; Heidig, Sophie-Luise; Moeller, Stephanie; Schnabelrauch, Matthias; Furesi, Giulia; Pählig, Sophie; Guillem-Gloria, Pedro M.; Hofbauer, Christine; Hintze, Vera; Pisabarro, M. Teresa; Rademann, Jörg; Hofbauer, Lorenz C.
Biomaterials (2023122105 doi
 
A polymeric nanocarrier that eradicates breast cancer stem cells and delivers chemotherapeutic drugs
Lv, Li; Shi, Yonghui; Deng, Zhicheng; Xu, Jiajia; Ye, Zicong; He, Jianxiong; Chen, Guanghui; Yu, Xiaoxia; Wu, Junyan; Huang, Xingzhen; Li, Guocheng
Biomaterials Research 27 (1) (2023133 doi
 
Mechanical communication within the microtubule through network-based analysis of tubulin dynamics
Cannariato, Marco; Zizzi, Eric A.; Pallante, Lorenzo; Miceli, Marcello; Deriu, Marco A.
Biomechanics and Modeling in Mechanobiology (2023doi
 
Integrated metabolomics, network pharmacology and molecular docking to reveal the mechanisms of Isodon excisoides against drug induced liver injury
Jia, Xinming; Sun, Shilin; Yang, Mengxin; Zhang, Qian; Wang, Nan; Jin, Yiran; Du, Yingfeng
Biomedical Chromatography n/a (n/a) (2023e5682 doi
 
In vitro testing of host-targeting small molecule antiviral matriptase/TMPRSS2 inhibitors in 2D and 3D cell-based assays
van Eijk, Nicholas; Schmacke, Luna C.; Steinmetzer, Torsten; Pilgram, Oliver; Poór, Miklós; Pászti-Gere, Erzsébet
Biomedicine & Pharmacotherapy 168 (2023115761 doi
 
Folium crataegi boosts skin regeneration for burn injury in rats through multiple ways
Deng, Zhihong; Zhao, Lifeng; Li, Xiuxue; Wang, Chang-Yun; Zhou, Yue; Li, Mengfei; Li, Yingfei; Fu, Xianjun
Biomedicine & Pharmacotherapy 167 (2023115457 doi
 
Ligustilide covalently binds to Cys129 of HMGCS1 to ameliorate dyslipidemia
Zhang, Kaixue; Shen, Fukui; Lei, Wei; Han, Yanqi; Ma, Xiaoyao; Lu, Yujie; Hou, Yuanyuan; Liu, Wenjuan; Jiang, Min; Zhang, Tiejun; Bai, Gang
Biomedicine & Pharmacotherapy 166 (2023115323 doi
 
Nicorandil/ morphine crosstalk accounts for antinociception and hepatoprotection in hepatic fibrosis in rats: Distinct roles of opioid/cGMP and NO/KATP pathways
Bedair, Asser F.; Wahid, Ahmed; El-Mezayen, Nesrine S.; El-Yazbi, Amira F.; Khalil, Hadeel A.; Hassan, Nayera W.; Afify, Elham A.
Biomedicine & Pharmacotherapy 165 (2023115068 doi
 
In-vivo anti-diabetic and anti-hyperlipidemic effects of natural metabolites from resin of Commiphora mukul and their in-silico to in-vitro target fishing
Islam, Waseem Ul; Khan, Faizullah; Waqas, Muhammad; Ullah, Saeed; Halim, Sobia Ahsan; Rehman, Najeeb Ur; Khan, Hanif; Mahmoud, Mohamed H.; Batiha, Gaber El-Saber; Khan, Ajmal; Al-Harrasi, Ahmed
Biomedicine & Pharmacotherapy 165 (2023115214 doi
 
Polyphenol-enriched Desmodium elegans DC. ameliorate scopolamine-induced amnesia in animal model of Alzheimer’s disease: In Vitro, In Vivo and In Silico approaches
Mahnashi, Mater H.; Ashraf, Muhammad; Alhasaniah, Abdulaziz Hassan; Ullah, Hammad; Zeb, Alam; Ghufran, Mehreen; Fahad, Shah; Ayaz, Muhammad; Daglia, Maria
Biomedicine & Pharmacotherapy 165 (2023115144 doi
 
Betanin improves motor function and alleviates experimental Parkinsonism via downregulation of TLR4/MyD88/NF-κB pathway: Molecular docking and biological investigations
ElSayed, Mohamed H.; Atif, Huda M.; Eladl, Mohamed Ahmed; Elaidy, Samah M.; Helaly, Ahmed M. N.; Hisham, Fatma Azzahraa; Farag, Noha E.; Osman, Noura M. S.; Ibrahiem, Afaf T.; Khella, Heba W. Z.; Bilasy, Shymaa E.; Albalawi, Marzough Aziz; Helal, Mohamed A.; Alzlaiq, Wafa Ali; Zaitone, Sawsan A.
Biomedicine & Pharmacotherapy 164 (2023114917 doi
 
An extensive pharmacological evaluation of novel anti-nociceptive and IL-6 targeted anti-inflammatory guaiane-type sesquiterpenoids from Cinnamomum migao H. W. Li through in-depth in-vitro, ADMET, and molecular docking studies
Muhammad, Ishaq; Hassan, Syed Shams ul; Xu, Wen-Jing; Tu, Guo-Li; Yu, Hua-Jun; Xiao, Xue; Yan, Shi-Kai; Jin, Hui-Zi; Bungau, Simona
Biomedicine & Pharmacotherapy 164 (2023114946 doi
 
Discovery of drug targets and therapeutic agents based on drug repositioning to treat lung adenocarcinoma
Graves, Occam Kelly; Kim, Woonghee; Özcan, Mehmet; Ashraf, Sajda; Turkez, Hasan; Yuan, Meng; Zhang, Cheng; Mardinoglu, Adil; Li, Xiangyu
Biomedicine & Pharmacotherapy 161 (2023114486 doi
 
A novel GRK2 inhibitor alleviates experimental arthritis trough restraining Th17 cell differentiation
Tao, Juan; Jiang, Chunru; Guo, Paipai; Chen, Huijuan; Zhu, Zhenduo; Su, Tiantian; Zhou, Weijie; Tai, Yu; Han, Chenchen; Ma, Yang; Chen, Jingyu; Sun, Wuyi; Wang, Yuanyuan; Wei, Wei; Wang, Qingtong
Biomedicine & Pharmacotherapy 157 (2023113997 doi
 
Design, synthesis and biological evaluation of EGFR kinase inhibitors that spans the orthosteric and allosteric sites
Fan, Mengmeng; Hu, Liping; Shi, Shengmin; Song, Xiaomeng; He, Huan; Qi, Baohui
Bioorganic & Medicinal Chemistry 96 (2023117534 doi
 
Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor
Imai, Yudai; Suzuki, Ryo; Wakasugi, Daisuke; Matsuda, Daisuke; Tanaka-Yamamoto, Nozomi; Ohki, Yuta; Mima, Masashi; Endo, Mayumi; Tabata, Ryotaro; Matsuzawa, Hitomi; Hasegawa, Yoshitaka; Kato, Sota; Sugisaki, Mami; Miyagawa, Hiroh; Fujimoto, Natsuko; Fukunaga, Takuya; Kato, Sayaka; Takahashi, Teisuke; Kakinuma, Hiroyuki
Bioorganic & Medicinal Chemistry (2023117460 doi
 
Scaffold hopping derived novel benzoxazepinone RIPK1 inhibitors as anti-necroptosis agents
Tang, Jiaqin; Wu, Yanran; Zhao, Wenli; Qu, Zhuo; Yu, Jianqiang; Wang, Zhizhong; Shi, Ying
Bioorganic & Medicinal Chemistry 91 (2023117385 doi
 
Synthesis and Characterization of the N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase (DapE) Alternate Substrate Analog N,N-Dimethyl-L,L-SDAP
Liveris, Zachary J.; Kelley, Emma H.; Simmons, Emma; Konczak, Katherine; Lutz, Marlon R.; Jr; Ballicora, Miguel; Olsen, Kenneth W.; Becker, Daniel P.
Bioorganic & Medicinal Chemistry (2023117415 doi
 
CRBN ligand expansion for hematopoietic prostaglandin D2 synthase (H-PGDS) targeting PROTAC design and their in vitro ADME profiles
Osawa, Hinata; Kurohara, Takashi; Ito, Takahito; Shibata, Norihito; Demizu, Yosuke
Bioorganic & Medicinal Chemistry 84 (2023117259 doi
 
Palbociclib and Michael-acceptor hybrid compounds as CDK4/6 covalent inhibitors: improved potency, broad anticancer spectrum and overcoming drug resistance
Fang, Lei; Chu, Mengqi; Yan, Changhang; Liu, Yilin; Zhao, Zimeng
Bioorganic & Medicinal Chemistry (2023117263 doi
 
In silico optimization of peptides that inhibit Wnt/β-catenin signaling
Fujita, Minami; Tsuchiya, Keisuke; Kurohara, Takashi; Fukuhara, Kiyoshi; Misawa, Takashi; Demizu, Yosuke
Bioorganic & Medicinal Chemistry (2023117264 doi
 
Novel thienocycloalkylpyridazinones as useful scaffolds for acetylcholinesterase inhibition and serotonin 5-HT6 receptor interaction
Asproni, Battistina; Catto, Marco; Loriga, Giovanni; Murineddu, Gabriele; Corona, Paola; Purgatorio, Rosa; Cichero, Elena; Fossa, Paola; Scarano, Naomi; Martínez, Antón L.; Brea, José; Pinna, Gérard A.
Bioorganic & Medicinal Chemistry (2023117256 doi
 
Dual functional antioxidant and butyrylcholinesterase inhibitors for the treatment of Alzheimer’s disease: Design, synthesis and evaluation of novel melatonin-alkylbenzylamine hybrids
Liu, Peng; Cheng, Maojun; Guo, Jie; Cao, Duanyuan; Luo, Jinchong; Wan, Yang; Fang, Yuanying; Jin, Yi; Xie, Sai-Sai; Liu, Jing
Bioorganic & Medicinal Chemistry 78 (2023117146 doi
 
Discovery and characterisation of quinazolines and 8-Azaquinazolines as NLRP3 agonists with oral bioavailability in mice
O' Donovan, Daniel H.; Baker, David; Ciotta, Giovanni; Degorce, Sébastien L.; Demanze, Sylvain; Dockerill, Milly; Escudero-Ibarz, Leire; Ireland, Lucy; Mao, Yumeng; Packer, Martin J.; Robinson, James; Scarfe, Graeme; Tang, Haoran; Valge-Archer, Viia
Bioorganic & Medicinal Chemistry Letters 96 (2023129518 doi
 
Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation
Nishikawa-Shimono, Rie; Kuwabara, Motoi; Fujisaki, Sho; Matsuda, Daisuke; Endo, Mayumi; Kamitani, Masafumi; Futamura, Aya; Nomura, Yusaku; Yamaguchi-Sasaki, Toru; Yabuuchi, Tetsuya; Yamaguchi, Chitose; Tanaka-Yamamoto, Nozomi; Satake, Shunya; Abe-Sato, Kumi; Funayama, Kosuke; Sakata, Mayumi; Takahashi, Shinji; Hirano, Koga; Fukunaga, Takuya; Uozumi, Yoriko; Kato, Sayaka; Tamura, Yunoshin; Nakamori, Tomoaki; Mima, Masashi; Mishima-Tsumagari, Chiemi; Nozawa, Dai; Imai, Yudai; Asami, Taiji
Bioorganic & Medicinal Chemistry Letters (2023129541 doi
 
Hydrazinecarbonyl-thiazol-2-acetamides with pronounced apoptotic behavior: synthesis, in vitro/in vivo anti-proliferative activity and molecular modeling simulations
Elsayed, Reham W.; Bayoumi, Said M.; El-Subbagh, Hussein I.; El-Sayed, Selwan M.
Bioorganic & Medicinal Chemistry Letters 87 (2023129285 doi
 
Discovery of non-Boronic acid Arginase 1 Inhibitors through Virtual Screening and Biophysical Methods
Gathiaka, Symon; Palte, Rachel L.; So, Sung-Sau; Chai, Xiaomei; Richard Miller, J.; Kuvelkar, Reshma; Wen, Jane; Cifelli, Steven; Kreamer, Anthony; Liaw, Andy; McLaren, David G.; Fischer, Christian
Bioorganic & Medicinal Chemistry Letters (2023129193 doi
 
Multiscale simulations reveal TDP-43 molecular level interactions driving condensation
Ingólfsson, Helgi I.; Rizuan, Azamat; Liu, Xikun; Mohanty, Priyesh; Souza, Paulo C. T.; Marrink, Siewert J.; Bowers, Michael T.; Mittal, Jeetain; Berry, Joel
Biophysical Journal (2023doi
 
General anesthetic binding mode via hydration with weak affinity and molecular discrimination: General anesthetic dissolution in interfacial water of the common binding site of GABAA receptor
Seto, Tomoyoshi
Biophysics and Physicobiology advpub (2023doi
 
Competitive inhibition of a non-natural cofactor dependent formaldehyde dehydrogenase by imidazole
Wang, Junting; Wan, Li; Guo, Xiaojia; Wang, Xueying; Zhao, Zongbao K.
Biotechnology Letters (2023doi
 
High throughput screening for rapid and reliable prediction of monovalent antibody binding behavior in flowthrough mode
Lorek, Julius Klemens; Karkov, Hanne Sophie; Matthiesen, Finn; Dainiak, Maria
Biotechnology and Bioengineering n/a (n/a) (2023doi
 
Investigating the potential of natural compounds as novel inhibitors of SARS-CoV-2 RdRP using computational approaches
Bagabir, Sali Abubaker
Biotechnology and Genetic Engineering Reviews (20231-21 doi
 
Genetic interactions between polycystin-1 and Wwtr1 in osteoblasts define a novel mechanosensing mechanism regulating bone formation in mice
Xiao, Zhousheng; Cao, Li; Smith, Micholas Dean; Li, Hanxuan; Li, Wei; Smith, Jeremy C.; Quarles, Leigh Darryl
Bone Research 11 (1) (202357 doi
 
Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?
Ji, Kai-Yue; Liu, Chong; Liu, Zhao-Qian; Deng, Ya-Feng; Hou, Ting-Jun; Cao, Dong-Sheng
Briefings in Bioinformatics (2023bbad014 doi
 
Resveratrol, a novel inhibitor of FABP5, inhibits cervical cancer metastasis by suppressing fatty acid transport into nucleus and downstream pathways
Chen, Xiao; Tian, Jing; Zhao, Chunyuan; Wu, Yanhui; Li, Jiahuang; Ji, Zehan; Lian, Danchen; Jia, Zhibo; Chen, Xingyu; Zhou, Zixin; Zhu, Bo; Hua, Zichun
British Journal of Pharmacology n/a (n/a) (2023doi
 
Development of a therapeutic monoclonal antibody against circulating adipocyte fatty acid binding protein to treat ischemic stroke
Liao, Boya; Yang, Shilun; Geng, Leiluo; Zong, Jiuyu; Zhang, Zixuan; Jiang, Mengxue; Jiang, Xue; Li, Simeng; Xu, Aimin; Chang, Junlei; Hoo, Ruby Lai Chong
British Journal of Pharmacology n/a (n/a) (2023doi
 
Binding Mode of Actin–aplyronine A–tubulin Heterotrimeric Complex Revealed by Molecular Dynamics Simulation
Utomo, Didik Huswo; Kita, Masaki
Bulletin of the Chemical Society of Japan (2023doi
 
Development of an Acrylamide Biosensor using Guanine and Adenine as Biomarkers at Boron-doped Diamond Electrodes: An Integrated Molecular Docking and the Experimental Studies
Anggraini, Listya Eka; Rahmawati, Isnaini; Nasution, Mochammad Arfin Fardiansyah; Jiwanti, Prastika Krisma; Einaga, Yasuaki; Ivandini, Tribidasari Anggraningrum
Bulletin of the Chemical Society of Japan (2023doi
 
Details Matter in Structure-based Drug Design: SCS Senior Industrial Science Award 2022
Kuhn, Bernd; Peters, Jens-Uwe; Rudolph, Markus G.; Mohr, Peter; Stahl, Martin; Tosstorff, Andreas
CHIMIA 77 (7/8) (2023489 doi
 
Digital health: trends, opportunities and challenges in medical devices, pharma and bio-technology
Kasoju, Naresh; Remya, N. S.; Sasi, Renjith; Sujesh, S.; Soman, Biju; Kesavadas, C.; Muraleedharan, C. V.; Varma, P. R. Harikrishna; Behari, Sanjay
CSI Transactions on ICT (2023doi
 
Synthesis, anticancer evaluation and molecular docking study of some Arylidenehydrazono analogues
Soliman, mohamed H. A.; mahmoud, nashwa mohamed; Mohamed, Aml B.; khaled, Howayda E.
Canadian Journal of Chemistry (2023doi
 
Cooperative CAR targeting to selectively eliminate AML and minimize escape
Haubner, Sascha; Mansilla-Soto, Jorge; Nataraj, Sarah; Kogel, Friederike; Chang, Qing; de Stanchina, Elisa; Lopez, Michael; Ng, Mei Rosa; Fraser, Kathryn; Subklewe, Marion; Park, Jae H.; Wang, Xiuyan; Rivière, Isabelle; Sadelain, Michel
Cancer Cell (2023doi
 
RALDH1 inhibition shows immunotherapeutic efficacy in hepatocellular carcinoma
Yu, Pengfei; Cao, Shuwen; Yang, Shyh-Ming; Rai, Ganesha; Martinez, Natalia J.; Yasgar, Adam; Zakharov, Alexey V.; Simeonov, Anton; Molina-Arocho, William A.; Lobel, Graham P.; Mohei, Hesham; Scott, Alexis L.; Zhai, Li; Furth, Emma E.; Simon, M. Celeste; Haldar, Malay
Cancer Immunology Research (2023doi
 
SEM1 promotes tumor progression of glioblastoma via activating the akt signaling pathway
Li, Chuntao; Chen, Bo; Zhang, Junxia; Yang, Jingxuan; Guo, Muzi; Ren, Yu; Zhou, Zhijun; Fung, Kar-Ming; Li, Min; Zhang, Liyang; Liu, Zhixiong
Cancer Letters (2023216368 doi
 
Effect of Shan Zha (Hawthorn or Crataegus) on gastrointestinal cancer: A network pharmacology and molecular docking study
Yang, Jing; Gu, Jialin; Shen, Ying; Cao, Ling; Zhou, Hong; Zhu, Wei
Cancer Pathogenesis and Therapy (2023doi
 
Hypoxia-responsive lncRNA AC115619 encodes a micropeptide that suppresses m6A modifications and hepatocellular carcinoma progression
Zhang, Qiangnu; Wei, Teng; Yan, Lesen; Zhu, Siqi; Jin, Wen; Bai, Yu; Zeng, Yuandi; Zhang, Xiaofei; Yin, Zexin; Yang, Jilin; Zhang, Wenjian; Wu, Meilong; Zhang, Yusen; Liu, Liping
Cancer Research (2023CAN-23-0337 doi
 
PICH activates Cyclin A1 transcription to drive S-phase progression and chemoresistance in gastric cancer
Ye, Huili; Shi, Wengui; Yang, Jing; Wang, Long; Jiang, Xiangyan; Zhao, Huiming; Qin, Long; Qin, Juejie; Li, Lianshun; Cai, Weiwen; Guan, Junhong; Yang, Hanteng; Zhou, Huinian; Yu, Zeyuan; Sun, Hui; Jiao, Zuoyi
Cancer Research (2023doi
 
Therapeutic potential of SHCBP1 inhibitor AZD5582 in pancreatic cancer treatment
Ma, Zhijian; Gu, Qianlin; Dai, Yiwei; Wang, Qiaoyan; Shi, Wengui; Jiao, Zuoyi
Cancer Science n/a (n/a) (2023doi
 
Recent advances in synthetic strategies and SAR of thiazolidin-4-one containing molecules in cancer therapeutics
Sharma, Archana; Sharma, Diksha; Saini, Neha; Sharma, Sunil V.; Thakur, Vijay Kumar; Goyal, Ramesh K.; Sharma, Prabodh Chander
Cancer and Metastasis Reviews (2023doi
 
Insights in inulin binding and inulin oligosaccharide formation by novel multi domain endo-inulinases from Botrytis cinerea
Versluys, Maxime; Porras-Domínguez, Jaime Ricardo; Voet, Arnout; Struyf, Tom; Van den Ende, Wim
Carbohydrate Polymers (2023121690 doi
 
The diverse role of heparan sulfate and other GAGs in SARS-CoV-2 infections and therapeutics
Eilts, Friederike; Bauer, Sarah; Fraser, Keith; Dordick, Jonathan S.; Wolff, Michael W.; Linhardt, Robert J.; Zhang, Fuming
Carbohydrate Polymers 299 (2023120167 doi
 
Novel hybrid triazoline
Alsaeedy, Mohammed; Al-Adhreai, Arwa; Alrabie, Ali; Al-Qadsy, Inas; Khamees, Hussien Ahmed; Alaizeri, Zabn Allah M.; Alhadlaq, Hisham; Hasan, Ahmed; Farooqui, Mazahar
Carbohydrate Research (2023108877 doi
 
Ginkgolide B Blocks Vascular Remodeling after Vascular Injury via Regulating Tgfβ1/Smad Signaling Pathway
Wang, Quan; Ni, Shuai; Ling, Li; Wang, Siqi; Xie, Hanbin; Ren, Zhanhong
Cardiovascular Therapeutics 2023 (20238848808 doi
 
Small molecule targeting of transcription-replication conflict for selective chemotherapy
Gu, Long; Li, Min; Li, Caroline M.; Haratipour, Pouya; Lingeman, Robert; Jossart, Jennifer; Gutova, Margarita; Flores, Linda; Hyde, Caitlyn; Kenjić, Nikola; Li, Haiqing; Chung, Vincent; Li, Hongzhi; Lomenick, Brett; Von Hoff, Daniel D.; Synold, Timothy W.; Aboody, Karen S.; Liu, Yilun; Horne, David; Hickey, Robert J.; Perry, J. Jefferson P.; Malkas, Linda H.
Cell Chemical Biology (2023doi
 
A machine learning and live-cell imaging tool kit uncovers small molecules induced phospholipidosis
Hu, Huabin; Tjaden, Amelie; Knapp, Stefan; Antolin, Albert A.; Müller, Susanne
Cell Chemical Biology (2023doi
 
Therapeutic targeting of the TPX2/TTK network in colorectal cancer
Shaath, Hibah; Vishnubalaji, Radhakrishnan; Elango, Ramesh; Velayutham, Dinesh; Jithesh, Puthen Veettil; Alajez, Nehad M.
Cell Communication and Signaling 21 (1) (2023265 doi
 
RACK1 facilitates breast cancer progression by competitively inhibiting the binding of β-catenin to PSMD2 and enhancing the stability of β-catenin
Tian, Ruinan; Tian, Jianfei; Zuo, Xiaoyan; Ren, Sixin; Zhang, He; Liu, Hui; Wang, Zhiyong; Cui, Yanfen; Niu, Ruifang; Zhang, Fei
Cell Death & Disease 14 (10) (2023685 doi
 
Honokiol suppresses the aberrant interactions between renal resident macrophages and tubular epithelial cells in lupus nephritis through the NLRP3/IL-33/ST2 axis
Ma, Qing; Xu, Mengyang; Jing, Xin; Qiu, Jiang; Huang, Shuo; Yan, Honghao; Yin, Lu; Lou, Jiang; Zhao, Lisha; Fan, Yongsheng; Qiu, Ping
Cell Death & Disease 14 (3) (2023174 doi
 
A small molecule iCDM-34 identified by in silico screening suppresses HBV DNA through activation of aryl hydrocarbon receptor
Furutani, Yutaka; Hirano, Yoshinori; Toguchi, Mariko; Higuchi, Shoko; Qin, Xian-Yang; Yanaka, Kaori; Sato-Shiozaki, Yumi; Takahashi, Nobuaki; Sakai, Marina; Kongpracha, Pornparn; Suzuki, Takehiro; Dohmae, Naoshi; Kukimoto-Niino, Mutsuko; Shirouzu, Mikako; Nagamori, Shushi; Suzuki, Harukazu; Kobayashi, Kaoru; Masaki, Takahiro; Koyama, Hiroo; Sekiba, Kazuma; Otsuka, Motoyuki; Koike, Kazuhiko; Kohara, Michinori; Kojima, Soichi; Kakeya, Hideaki; Matsuura, Tomokazu
Cell Death Discovery 9 (1) (2023467 doi
 
PHF14 enhances DNA methylation of SMAD7 gene to promote TGF-β-driven lung adenocarcinoma metastasis
Tian, Han; Liu, Chenying; Yu, Jianchen; Han, Jian; Du, Jianan; Liang, Shujun; Wang, Wenting; Liu, Qin; Lian, Rong; Zhu, Ting; Wu, Shanshan; Tao, Tianyu; Ye, Yaokai; Zhao, Jingjing; Yang, Yi; Zhu, Xun; Cai, Junchao; Wu, Jueheng; Li, Mengfeng
Cell Discovery 9 (1) (202341 doi
 
Multivalent human antibody-centyrin fusion protein to prevent and treat Staphylococcus aureus infections
Buckley, Peter T.; Chan, Rita; Fernandez, Jeffrey; Luo, Jinquan; Lacey, Keenan A.; DuMont, Ashley L.; O’Malley, Aidan; Brezski, Randall J.; Zheng, Songmao; Malia, Thomas; Whitaker, Brian; Zwolak, Adam; Payne, Angela; Clark, Desmond; Sigg, Martin; Lacy, Eilyn R.; Kornilova, Anna; Kwok, Debra; McCarthy, Steve; Wu, Bingyuan; Morrow, Brian; Nemeth-Seay, Jennifer; Petley, Ted; Wu, Sam; Strohl, William R.; Lynch, Anthony Simon; Torres, Victor J.
Cell Host & Microbe (2023doi
 
Regulation of STING activity in DNA sensing by ISG15 modification
Lin, Chaohui; Kuffour, Edmund Osei; Fuchs, Nina V.; Gertzen, Christoph G. W.; Kaiser, Jesko; Hirschenberger, Maximilian; Tang, Xiao; Xu, Haifeng C.; Michel, Oliver; Tao, Ronny; Haase, Alexandra; Martin, Ulrich; Kurz, Thomas; Drexler, Ingo; Görg, Boris; Lang, Philipp A.; Luedde, Tom; Sparrer, Konstantin M. J.; Gohlke, Holger; König, Renate; Münk, Carsten
Cell Reports 42 (11) (2023113277 doi
 
Modification of histidine repeat proteins by inorganic polyphosphate
Neville, Nolan; Lehotsky, Kirsten; Yang, Zhiyun; Klupt, Kody A.; Denoncourt, Alix; Downey, Michael; Jia, Zongchao
Cell Reports 42 (9) (2023113082 doi
 
A At-labelled mGluR1 inhibitor induces cancer senescence to elicit long-lasting anti-tumor efficacy
Xie, Lin; Zhang, Lulu; Hu, Kuan; Hanyu, Masayuki; Zhang, Yiding; Fujinaga, Masayuki; Minegishi, Katsuyuki; Ohkubo, Takayuki; Nagatsu, Kotaro; Jiang, Cuiping; Shimokawa, Takashi; Ashisuke, Kazuma; Okonogi, Noriyuki; Yamada, Shigeru; Wang, Feng; Wang, Rui; Zhang, Ming-Rong
Cell Reports Medicine (2023doi
 
End binding-3 inhibitor activates regenerative program in age-related macular degeneration
Lee, Quinn; Chan, Wan Ching; Qu, Xinyan; Sun, Ying; Abdelkarim, Hazem; Le, Jonathan; Saqib, Uzma; Sun, Mitchell Y.; Kruse, Kevin; Banerjee, Avik; Hitchinson, Ben; Geyer, Melissa; Huang, Fei; Guaiquil, Victor; Mutso, Amelia A.; Sanders, Martin; Rosenblatt, Mark I.; Maienschein-Cline, Mark; Lawrence, Matthew S.; Gaponenko, Vadim; Malik, Asrar B.; Komarova, Yulia A.
Cell Reports Medicine (2023doi
 
Potential Contribution of Cell Adhesion Molecule 1 to the Binding of SARS-CoV-2 Spike Protein to Mouse Nasal Mucosa
Takeuchi, Fuka; Sugano, Aki; Yoneshige, Azusa; Hagiyama, Man; Inoue, Takao; Wada, Akihiro; Takaoka, Yutaka; Ito, Akihiko
Cells Tissues Organs (20231-1 doi
 
Potential Contribution of Cell Adhesion Molecule 1 to the Binding of SARS-CoV-2 Spike Protein to Mouse Nasal Mucosa
Takeuchi, Fuka; Sugano, Aki; Yoneshige, Azusa; Hagiyama, Man; Inoue, Takao; Wada, Akihiro; Takaoka, Yutaka; Ito, Akihiko
Cells Tissues Organs (20231-12 doi
 
Bioinformatics analysis of CMTM family in pan-cancer and preliminary exploration of CMTM6 in bladder cancer
Xu, Yan; Li, Qianlong; Lin, Hualong
Cellular Signalling (2023111012 doi
 
Disulfiram suppresses epithelial-mesenchymal transition (EMT), migration and invasion in cervical cancer through the HSP90A/NDRG1 pathway
Zheng, Peng; Wu, Yaoqin; Wang, Yuqiong; Hu, Fan
Cellular Signalling 109 (2023110771 doi
 
SARS-CoV-2 vaccine breakthrough infections (VBI) by Omicron variant (B.1.1.529) and consequences in structural and functional impact
Abduljaleel, Zainularifeen; Melebari, Sami; Athar, Mohammed; Dehlawi, Saied; Udhaya Kumar, S.; Aziz, Syed A.; Dannoun, Anas Ibrahim; Malik, Shaheer M.; Thasleem, Jasheela; George Priya Doss, C.
Cellular Signalling (2023110798 doi
 
Chitosan Schiff base electrospun fabrication and molecular docking assessment for nonleaching antibacterial nanocomposite production
Ali, Eman AboBakr; Abo-Salem, Heba M.; Arafa, Amany A.; Nada, Ahmed A.
Cellulose (2023doi
 
Characterization of two pathological gating-charge substitutions in Cav1.4 L-type calcium channels
Heigl, Thomas; Netzer, Michael A.; Zanetti, Lucia; Ganglberger, Matthias; Fernández-Quintero, Monica L.; Koschak, Alexandra
Channels 17 (1) (20232192360 doi
 
Novel approach toward industrial aromatic nitriles via biocatalysis: From rational enzyme design to sustainable, energy-saving technology platform
Hinzmann, Michael; Yavuzer, Hilmi; Bittmann, Maike; Gröger, Harald
Chem Catalysis (2023doi
 
Chemoenzymatic Synthesis of a New Germacrene Derivative named Germacrene F
Struwe, Henry; Droste, Jörn; Kirschning, Andreas; Davari, Mehdi D.; Dhar, Dipendu
ChemBioChem n/a (n/a) (2023e202300599 doi
 
Surface Display and Engineering of Laccase CotA for Increased Growth of Pseudomonas putida on Lignin
Gesing, Katrin; Lenz, Florian; Schreiber, Sebastian; Kasimir, Matthias; Humpf, Hans-Ulrich; Jose, Joachim
ChemCatChem n/a (n/a) (2023e202301055 doi
 
A novel alpha-amylase inhibitor-based spirooxindole-pyrrolidine-clubbed thiochromene-pyrzaole pharmacophores: Unveiling the [3+2] cycloaddition reaction by molecular electron density theory
Islam, Mohammad Shahidul; Al-Majid, Abdullah Mohammed; Haukka, Matti; Parveen, Zahida; Ravaiz, Nabeela; Wadood, Abdul; Rehman, Ashfaq Ur; Ríos-Gutiérrez, Mar; Domingo, Luis R.; Barakat, Assem
Chemical Biology & Drug Design n/a (n/a) (2023doi
 
Design, synthesis, in vitro urease inhibitory potential and in silico molecular docking study of substituted thiazole bearing thiourea hybrid analogues
Ullah, Hayat; Nawaz, Aisha Rab; Nabi, Muhammad; Nawaz, Ayesha; Rahim, Fazal; Khan, Fahad; Hussain, Amjad
Chemical Data Collections (2023101086 doi
 
Synthesis, molecular docking, and bioactivity Study of bis-indole-sulfonamide analogues as acetylcholinesterase and butyrylcholinesterase Inhibitors
Ullah, Hayat; Khan, Nida Nasir; Ullah, Shaheed; Rahim, Fazal; Hussain, Amjad
Chemical Data Collections (2023101063 doi
 
Synthesis, in vitro α-glucosidase, α-amylase inhibitory potential and molecular docking study of thiadiazole-sulfonamide hybrid analogues
Ullah, Hayat; Nadeem, Nadia; Rahim, Fazal; Nawaz, Ayesha; Hussain, Amjad
Chemical Data Collections (2023101047 doi
 
Molecular Docking/Dynamics Simulations, MEP analysis, and Pharmacokinetics prediction of some Withangulatin A derivatives as Allosteric Glutaminase C Inhibitors in Breast Cancer
Saghiri, Khadijah; Daoud, Ismail; Melkemi, Nadjib; Mesli, Fouzia
Chemical Data Collections (2023101044 doi
 
Synthesis, in vitro α-glucosidase, α-amylase activities and molecular docking study of hybrid thiazole-sulfonohydrazide analogues
Ullah, Hayat; Maqsood, Saman; Rahim, Fazal; Alzahrani, Abdullah Yahya Abdullah; Wadood, Abdul
Chemical Data Collections (2023101043 doi
 
Synthesis, in vitro α-glucosidase and α-amylase activities, and an in silico molecular docking study of triazinoindole-thiazolidinone hybrid derivatives
Khan, Aftab Ahmad; Ullah, Hayat; Rahim, Fazal; Taha, Muhammad; Khan, Fahad; Rehman, Wajid; Wadood, Abdul; Khan, Khalid Mohammed
Chemical Data Collections (2023101035 doi
 
Synthesis, in vitro acetylcholinesterase, butyrylcholinesterase activities and in silico molecular docking study of thiazole-thiourea hybrid derivatives
Ullah, Hayat; Rahim, Fazal; Taha, Muhammad; Khan, Fahad; Mehran; Alotaibi, Bader S.; Zulfat, Maryam; Wadood, Abdul
Chemical Data Collections (2023101025 doi
 
Synthesis, in vitro β-Glucuronidase Inhibitory Potential and Molecular Docking Study of Benzimidazole Analogues
Ullah, Hayat; Nawaz, Ayesha; Rahim, Fazal; Uddin, Imad; Hussain, Amjad; Hayat, Shawkat; Zada, Hussan; Khan, Misbah Ullah; Khan, Muhammad Saleem; Ajmal, Amar; Wadood, Abdul
Chemical Data Collections (2023100996 doi
 
Synthesis, acetylcholinesterase and butyrylcholinesterase inhibitory potential and molecular docking study of thiazole bearing thiourea analogues
Ullah, Hayat; Jabeen, Mehvish; Rahim, Fazal; Hussain, Amjad; Khan, Fahad; Perviaz, Muhammad; Sajid, Muhammad; Uddin, Imad; Khan, Muhammad Usman; Nabi, Muhammad
Chemical Data Collections (2023100988 doi
 
Constructing core@self-shell structured energetic nanomaterials by autologous surface molecular reconfiguration: The DATNBI case
Wang, Ying; Zhou, Xiaoqing; Jiao, Fangbao; Zhang, Zhenqi; Gong, Junbo; Han, Dandan; Li, Hongzhen; Zhang, Qi
Chemical Engineering Journal 471 (2023144415 doi
 
QSPR models for complexation performance of α-cyclodextrin and β-cyclodextrin complexes by norm indices
Niu, Haoren; Wang, Jianzheng; Jia, Qingzhu; Wang, Qiang; Zhao, Jin; Yan, Fangyou
Chemical Engineering Science (2023119484 doi
 
Potential role of hydrazinyl 1,2,4-triazoles derivatives as acetylcholinesterase inhibitors: synthesis, biological evaluation, kinetics mechanism and molecular docking and simulation studies
Mahesar, Parvez Ali; Channar, Pervaiz Ali; Ejaz, Syeda Abida; Saeed, Aamer; Alharbi, F. F.; Shamim, Tahira; Aziz, Mubashir; Ujan, Rabail; Kandhro, Ghulam Abbas; Channar, Sajid Ali; Abbas, Qamar; Hussain, Mumtaz
Chemical Papers (2023doi
 
New arylidene-linked chromane-2,4-dione analogs as potential leads for diabetic management; syntheses, α-amylase inhibitory, and radical scavenging activities
Haq, Israr ul; Ali, Irfan; Khan, Khalid Mohammed; Chigurupati, Sridevi; Habib, Atiya; Salar, Uzma; Ahmad, Manzoor; Konanki, Sreenath; Felemban, Shatha Ghazi; Taha, Muhammad; Haq, Zaheer Ul
Chemical Papers (2023doi
 
Base-Displaced Intercalated Structure of the 3-(2-Deoxy-β-D-erythropentofuranosyl)-pyrimido[1,2-f]purine-6,10(3H,5H)-dione (6-oxo-M1dG) Lesion in DNA
Fu, Yizhi; Christov, Plamen P.; Kingsley, Philip J.; Richie-Jannetta, Robyn M.; Marnett, Lawrence J.; Stone, Michael P.
Chemical Research in Toxicology (2023doi
 
Design, Synthesis, and Biological Studies of Flavone-Based Esters and Acids as Potential P450 2A6 Inhibitors
Goyal, Navneet; Do, Camilla; Sridhar, Jayalakshmi; Shaik, Shahensha; Thompson, Anthony; Perry, Timothy; Carter, Loren; Foroozesh, Maryam
Chemical Research in Toxicology (2023doi
 
Oxidation of Naringenin, Apigenin, and Genistein by Human Family 1 Cytochrome P450 Enzymes and Comparison of Interaction of Apigenin with Human P450 1B1.1 and Scutellaria P450 82D.1
Nagayoshi, Haruna; Murayama, Norie; Kim, Vitchan; Kim, Donghak; Takenaka, Shigeo; Yamazaki, Hiroshi; Guengerich, F. Peter; Shimada, Tsutomu
Chemical Research in Toxicology (2023doi
 
Unraveling a Combined Inactivation Mechanism of Cytochrome P450s by Genipin, the Major Reactive Aglycone Derived from Gardeniae Fructus
Huang, Haoyan; Zhao, Yulin; Huang, Chunyan; Lv, Ning; Zhao, Jie; Sun, Shanliang; Guo, Chaorui; Zhao, Di; Chen, Xijing; Zhang, Yongjie
Chemical Research in Toxicology (2023doi
 
Probing the Interactions of Perfluorocarboxylic Acids of Various Chain Lengths with Human Serum Albumin: Calorimetric and Spectroscopic Investigations
Crisalli, Alicia M.; Cai, Ang; Cho, Bongsup P.
Chemical Research in Toxicology (2023doi
 
Dissecting the Enantioselective Neurotoxicity of Isocarbophos: Chiral Insight from Cellular, Molecular, and Computational Investigations
Wang, Jia-Qi; He, Zhi-Cong; Peng, Wei; Han, Tian-Hao; Mei, Qiong; Wang, Qi-Zhao; Ding, Fei
Chemical Research in Toxicology (2023doi
 
Aptamer–Protein Interactions: From Regulation to Biomolecular Detection
Ji, Cailing; Wei, Junyuan; Zhang, Lei; Hou, Xinru; Tan, Jie; Yuan, Quan; Tan, Weihong
Chemical Reviews (2023doi
 
Design, Synthesis and Structure–Activity Relationship Studies of Protein Kinase CK2 Inhibitors Containing a Purine Scaffold
Nishiwaki, Keiji; Nakamura, Shinya; Yoshioka, Kenji; Nakagawa, Eri; Nakatani, Shiori; Tsuyuguchi, Masato; Kinoshita, Takayoshi; Nakanishi, Isao
Chemical and Pharmaceutical Bulletin 71 (7) (2023558-565 doi
 
In vivo and In silico evidence of the protective properties of carvacrol against experimentally induced gastric ulcer: Implication of antioxidant, anti-inflammatory, and antiapoptotic mechanisms
Badr, Amira M.; El-Orabi, Naglaa F.; Mahran, Yasmen; Badr, Amul M.; Bayoumy, Nervana Mustafa; Hagar, Hanan; Elmongy, Elshaymaa I.; Atawia, Reem T.
Chemico-Biological Interactions (2023110649 doi
 
Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agents
Vieira, Leandro A.; Almeida, Joyce S. F. D.; De Koning, Martijn C.; LaPlante, Steven R.; Borges, Itamar; França, Tanos C. C.
Chemico-Biological Interactions (2023110622 doi
 
Identification and evaluation of a novel PARP1 inhibitor for the treatment of triple-negative breast cancer
Gong, Rong; Ma, ZhongYe; He, LinHao; Jiang, ShiLong; Cao, DongSheng; Cheng, Yan
Chemico-Biological Interactions (2023110567 doi
 
The prognostic gene CRABP2 affects drug sensitivity by regulating docetaxel-induced apoptosis in breast invasive carcinoma: A pan-cancer analysis
Zeng, Shuangshuang; Xu, Zhijie; Liang, Qiuju; Thakur, Abhimanyu; Liu, Yuanhong; Zhou, Shangjun; Yan, Yuanliang
Chemico-Biological Interactions 373 (2023110372 doi
 
Computational Exploration of Fluorocyclopentenyl-purines and –pyrimidines Derivatives as Potential Inhibitors of Epidermal Growth Factor Receptor (EGFR) for the Treatment of Breast Cancer
Ejaz, Syeda Abida; bilal, M. sajjad; Aziz, Mubashir; Wani, Tanveer A.; Zargar, Seema; Fayyaz, Ammara; Hassan, Sidra; Ahmed, Aftab; Al Kahtani, Hammad M.; Siddique, Farhan
Chemistry & Biodiversity n/a (n/a) (2023e202301190 doi
 
Integration of LC-MS, NMR and molecular docking for profiling of bioactive diterpenes from Euphorbia mauritanica L. with in-vitro anti-SARS-CoV-2 activity
Essa, Ahmed F.; El-Hawary, Seham S.; Kubacy, Tahia M.; El-Khrisy, Ezz El-Din A. M.; El-Desoky, Ahmed H.; Elshamy, Abdelsamed; Younis, Inas Y.
Chemistry & Biodiversity n/a (n/a) (2023doi
 
Puckering of 4-Fluoro-L-Proline Isomers and 4,4-Difluoro-L-Proline Influencing Conformation of Ornithine-Free Gramicidin S
Asano, Akiko; Sakata, Mizuki; Kato, Takuma; Doi, Mitsunobu
Chemistry Letters (2023doi
 
Theoretical Study on the Regulating Mechanism of the Transition Between the Open-closed State of hCtBP2: A Combined Molecular Dynamics and Quantum Mechanical Interaction Analysis
Yamamoto, Yuta; Shigeta, Yasuteru
Chemistry Letters (2023doi
 
Static Binding and Dynamic Transporting-Based Design of Specific Ring-Chain-Ring Acetylcholinesterase Inhibitor: From Galantamine to Natural Product
Zhang, Zhiyang; Lv, Jianwu; Wang, Yu; Yu, Hongli; Guo, Baolin; Zhai, Jihang; Wang, Chaojie; Zhao, Yuan; Fan, Fangfang; Luo, Wen
Chemistry – A European Journal n/a (n/a) (2023e202203363 doi
 
Evaluation by Experimentation and Simulation of a FRET Pair Comprising Fluorescent Nucleobase Analogs in Nucleosomes
Hirashima, Shingo; Park, Soyoung; Sugiyama, Hiroshi
Chemistry – A European Journal n/a (n/a) (2023doi
 
Interface-Guided Computational Protein Design Reveals Bebtelovimab-Resistance Mutations in SARS-CoV-2 RBD: Correlation with Global Viral Genomes and Bebtelovimab-Escape Mutations
Maurya, Shweata; Kumar, Shivank; Padhi, Aditya K.
ChemistrySelect 8 (46) (2023e202302906 doi
 
Characterization of Secondary Metabolites Identified in Lentinula edodes and Determination of Their Biological Activities by in-silico Antioxidant Screening
Amin, Zeemal Seemab; Afzal, Muhammad; Riaz, Tanzeela
ChemistrySelect 8 (36) (2023e202300139 doi
 
Computer-Assisted Identification of Inhibitor with Novel Pharmacophore Targeting First Kringle Domain of Hepatocyte Growth Factor
Taira, Junichi; Yamaguchi, Miho; Tashiro, Anju; Kida, Asuka; Suzuki, Ko; Sakai, Katsuya; Matsumoto, Kunio; Aoki, Shunsuke
ChemistrySelect 8 (36) (2023e202301577 doi
 
Novel Class of Fluorinated Pyrazolo[1,5-a]pyrimidines as CDK5 and Bcl2 Inhibitors: Design, Synthesis, Biological Evaluation, Molecular Docking and ADME Studies
Said Mohamed, Mona; Atwa Saad, Zinab; Hanafy Metwally, Nadia
ChemistrySelect 8 (34) (2023e202301286 doi
 
Design, Synthesis, and Antiproliferative Activities of 1,3-Disubstituted 2-Thioxoimidazolidin-4-one Derivatives against HepG2 and MCF-7 Cells
Khirallah, Salma M.; Ramadan, Heba M. M.; El-Deen, Ibrahim M.; El rayess, Ranza A.
ChemistrySelect 8 (32) (2023e202301098 doi
 
Multitarget Mechanisms of 5-hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study
Thong, Nguyen Minh; Van Bay, Mai; Vo, Quan V.; Duc Manh, Tran; Cam Nam, Pham
ChemistrySelect 8 (31) (2023e202301437 doi
 
Synthesis of Pyrazole, Pyridine, and Pyrimidine Derivatives Incorporating Glucaminoid Moiety and Their Antioxidant, Antitumor Activities and Docking Study
Al-Rooqi, Munirah M.; Awad, Radwa S.; Obaid, Rami J.; Jassas, Rabab S.; Fadda, Ahmed A.; Ahmed, Saleh A.
ChemistrySelect 8 (29) (2023e202300972 doi
 
Development of Tyrosine Phosphatase 1B Inhibitors Based on Molecular Docking, Kinetics, and Toxicity Studies
Téllez-Valencia, Alfredo; Hernández-Ortiz, Irving; Guadalupe López Lujano, Paola; Luis Vique-Sánchez, José
ChemistrySelect 8 (23) (2023e202300549 doi
 
Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals against Target TNIK Receptors in Colorectal Cancer
Bagabir, Sali Abubaker
ChemistrySelect 8 (21) (2023e202300646 doi
 
Compounds Interacting with Cholecystokinin as Potential Drugs Against Excessive Weight Gain and Obesity
Vique-Sánchez, José Luis; López Lujano, Paola Guadalupe; Rodríguez Fonseca, Karla Alejandra; Benítez-Cardoza, Claudia Guadalupe
ChemistrySelect 8 (16) (2023e202300196 doi
 
A New Strategy for the Synthesis of Porphyrin and Expanded Porphyrin Derivatives from Di- and Tripyrromethanes: Antioxidant, Cytotoxic Activity, and Molecular Docking Evaluation
Abdel-Wahed, Hend M.; Fadda, Ahmed A.
ChemistrySelect 8 (15) (2023e202300107 doi
 
In silico and in vitro Identification of Compounds with Dual Pharmacological Activity against Metionyl-tRNA Synthetase and Isoleucyl-tRNA Synthetase of Staphylococcus aureus
Takeuchi, Masamune; Teshima, Mio; Okubo, Saya; Aoki, Shunsuke
ChemistrySelect 8 (13) (2023e202300460 doi
 
Mechanistic insights into pyridine exposure induced toxicity in model Eisenia fetida species: Evidence from whole-animal, cellular, and molecular-based perspectives
He, Falin; Qi, Tianyu; Guo, Shuqi; Wang, Hao; Zhang, Zhuo; Liu, Rutao; Zong, Wansong
Chemosphere 335 (2023139139 doi
 
Treatment of atrazine-containing wastewater by algae-bacteria consortia: Signal transmission and metabolic mechanism
Xu, Fei; Liu, Mengyu; Zhang, Siju; Chen, Tao; Sun, Jingyao; Wu, Wenjie; Zhao, Zheng; Zhang, Huanxin; Gong, Yanyan; Jiang, Jinpeng; Wang, Hao; Kong, Qiang
Chemosphere (2023139207 doi
 
Elimination of tetracyclines in seawater by laccase-mediator system
Wang, Xiaotong; Meng, Fanping; Zhang, Bo; Xia, Yufan
Chemosphere (2023138916 doi
 
Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods
Zhu, Yingli; Qian, Jie; Yu, Kunqian; Hou, Jing; Ma, Yeshuo; Chen, Fei; Dong, Jie; Zeng, Wenbin
Chinese Chemical Letters (2023108948 doi
 
Glucuronic acid metabolites of phenolic acids target AKT-PH domain to improve glucose metabolism
Gao, Jie; Zhang, Manqian; Zu, Xingwang; Gu, Xue; Hao, Erwei; Hou, Xiaotao; Bai, Gang
Chinese Herbal Medicines (2023doi
 
A photodecarboxylase from Micractinium conductrix active on medium and short-chain fatty acids
Ma, Yunjian; Zhong, Xuanru; Wu, Bin; Lan, Dongming; Zhang, Hao; Hollmann, Frank; Wang, Yonghua
Chinese Journal of Catalysis 44 (2023160-170 doi
 
Identification of Bulbocodin D and C as novel STAT3 inhibitors and their anticancer activities in lung cancer cells
He, Xinyu; Fu, Jiarui; Lyu, Wenyu; Huang, Muyang; Mo, Jianshan; Cheng, Yaxin; Xu, Yulian; Zheng, Lijun; Zhang, Xiaolei; Qi, Lu; Zhang, Lele; Zheng, Ying; Huang, Mingqing; Ni, Lin; Lu, Jinjian
Chinese Journal of Natural Medicines 21 (11) (2023842-851 doi
 
Eucommia lignans alleviate the progression of diabetic nephropathy through mediating the AR/Nrf2/HO-1/AMPK axis in vivo and in vitro
Huang, Qi; Zhang, Yinfan; Jiang, Yueping; Huang, Ling; Liu, Qiong; Ouyang, Dongsheng
Chinese Journal of Natural Medicines 21 (7) (2023516-526 doi
 
Combined with UPLC-Triple-TOF/MS-based plasma lipidomics and molecular pharmacology reveals the mechanisms of schisandrin against Alzheimer’s disease
Zhao, Tian-tian; Zhang, Ying; Zhang, Cheng-qin; Chang, Ya-fei; Cui, Mei-rong; Sun, Yue; Hao, Wen-qian; Yan, Yu-meng; Gu, Shuo; Xie, Yao; Wei, Bin-bin
Chinese Medicine 18 (1) (202311 doi
 
Fabrication of curcumin−loaded foxtail millet prolamin−based nanoparticle: Impact of curdlan sulfate on the particle properties
Chen, Xiao; Yu, Chong; Wang, Jun-Hu; Wu, Yan-Chao; Ma, Yao; Li, Hui-Jing
Colloids and Surfaces A: Physicochemical and Engineering Aspects 674 (2023131893 doi
 
Study on the Interaction between Sulfamerazine and Human serum albumin on Molecular Level using Spectral Analysis
du, Xianfa; Xinru, Wang; Yao, Jiaqiang; Li, Haimei; Bao, Yan; Lan, Jing; Zhao, Zongshan; Zong, Wansong
Colloids and Surfaces A: Physicochemical and Engineering Aspects (2023130917 doi
 
Multi-scale ultrasound induced composite coacervates of whey protein and pullulan polysaccharide on emulsion forming and stabilizing mechanisms
Qayum, Abdul; Rashid, Arif; Liang, Qiufang; Kang, Lixin; Ahmed, Zahoor; Hussain, Muhammad; Virk, Muhammad Safiullah; Ekumah, John-Nelson; Ren, Xiaofeng; Ma, Haile; Miao, Song
Colloids and Surfaces B: Biointerfaces (2023113709 doi
 
Atomistic ensemble of active SHP2 phosphatase
Anselmi, Massimiliano; Hub, Jochen S.
Communications Biology 6 (1) (20231289 doi
 
Structural insights into selective small molecule activation of PKG1α
Metwally, Essam; Mak, Victor; Soriano, Aileen; Zebisch, Matthias; Silvestre, H. Leonardo; McEwan, Paul A.; Ermakov, Grigori; Beaumont, Maribel; Tawa, Paul; Barker, John J.; Yen, Rose; Patel, Akash; Lim, Yeon-Hee; Healy, David; Hanisak, Jennifer; Cheng, Alan C.; Greshock, Tom; Fischmann, Thierry O.
Communications Biology 6 (1) (2023798 doi
 
Suramin binds and inhibits infection of SARS-CoV-2 through both spike protein-heparan sulfate and ACE2 receptor interactions
Kwon, Paul S.; Xu, Shirley; Oh, Hanseul; Kwon, Seok-Joon; Rodrigues, Andre L.; Feroz, Maisha; Fraser, Keith; He, Peng; Zhang, Fuming; Hong, Jung Joo; Linhardt, Robert J.; Dordick, Jonathan S.
Communications Biology 6 (1) (2023387 doi
 
Effect of Fc core fucosylation and light chain isotype on IgG1 flexibility
Saporiti, Simona; Laurenzi, Tommaso; Guerrini, Uliano; Coppa, Crescenzo; Palinsky, Wolf; Benigno, Giulia; Palazzolo, Luca; Ben Mariem, Omar; Montavoci, Linda; Rossi, Mara; Centola, Fabio; Eberini, Ivano
Communications Biology 6 (1) (2023237 doi
 
A peptide derived from interleukin-10 exhibits potential anticancer activity and can facilitate cell targeting of gold nanoparticles loaded with anticancer therapeutics
Chang, Chun-Chun; Yang, Chin-Hao; Chuang, Chin-Hsien; Jiang, Shinn-Jong; Hwang, Yin-Min; Liou, Je-Wen; Hsu, Hao-Jen
Communications Chemistry 6 (1) (2023278 doi
 
New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies
Elkady, Hazem; Abuelkhir, Abdelrahman A.; Rashed, Mahmoud; Taghour, Mohammed S.; Dahab, Mohammed A.; Mahdy, Hazem A.; Elwan, Alaa; Al-ghulikah, Hanan A.; Elkaeed, Eslam B.; Ibrahim, Ibrahim M.; Husein, Dalal Z.; Metwaly, Ahmed; Eissa, Ibrahim H.
Computational Biology and Chemistry 107 (2023107958 doi
 
Identification of Promising Inhibitory Heterocyclic Compounds Against Acetylcholinesterase Using QSAR, ADMET, Biological Activity, and Molecular Docking
Nguyen, Hai Duc; Kim, Min-Sun
Computational Biology and Chemistry (2023107872 doi
 
Identification of Promising Inhibitory Heterocyclic Compounds Against Acetylcholinesterase Using QSAR, ADMET, Biological Activity, and Molecular Docking
Nguyen, Hai Duc; Kim, Min-Sun
Computational Biology and Chemistry (2023107872 doi
 
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach
Raza, Muhammad Asam; Farwa, Umme; Ishaque, Fatima; Al-Sehemi, Abdullah G.
Computational Biology and Chemistry 103 (2023107827 doi
 
2D-QSAR study and design of novel pyrazole derivatives as an anticancer lead compound against A-549, MCF-7, HeLa, HepG-2, PaCa-2, DLD-1
Bennani, Fatima Ezzahra; Doudach, Latifa; Karrouchi, Khalid; El rhayam, Youssef; Rudd, Christopher E.; Ansar, M'hammed; Faouzi, My El Abbes
Computational Toxicology (2023100265 doi
 
An Overview of Descriptors to Capture Protein Properties – Tools and Perspectives in the Context of QSAR Modeling
Emonts, J.; Buyel, J. F.
Computational and Structural Biotechnology Journal (2023doi
 
Transporter proteins knowledge graph construction and its application in drug development
Chen, Xiao-Hui; Ruan, Yao; Liu, Yan-Guang; Duan, Xin-Ya; Jiang, Feng; Tang, Hao; Zhang, Hong-Yu; Zhang, Qing-Ye
Computational and Structural Biotechnology Journal (2023doi
 
Accelerating therapeutic protein design with computational approaches toward the clinical stage
Chen, Zhidong; Wang, Xinpei; Chen, Xu; Huang, Juyang; Wang, Chenglin; Wang, Junqing; Wang, Zhe
Computational and Structural Biotechnology Journal (2023doi
 
Computational Tools for Exploring Peptide-Membrane Interactions in Gram-Positive Bacteria
Kumar, Shreya; Balayaa, Rex Devasahayam Arokia; Kanekar, Saptami; Raju, Rajesh; Prasad, Thottethodi Subrahmanya Keshava; Kandasamy, Richard K.
Computational and Structural Biotechnology Journal (2023doi
 
Drug screening and biomarker gene investigating in cancer therapy through the human transcriptional regulatory network
He, Zihao; Gao, Kai; Dong, Lei; Liu, Liu; Qu, Xinchi; Zou, Zhengkai; Wu, Yang; Bu, Dechao; Guo, Jin-Cheng; Zhao, Yi
Computational and Structural Biotechnology Journal (2023doi
 
Deep learning-based prediction of inhibitors interaction with Butyrylcholinesterase for the treatment of Alzheimer's disease
Jabeen, Farah; Rehman, Zia Ur; Shah, Sajid; Alharthy, Rima D.; Jalil, Saquib; Khan, Imtiaz Ali; Iqbal, Jamshed; El-Latif, Ahmed A. Abd
Computers and Electrical Engineering 105 (2023108475
 
Computer-aided investigation of traditional Chinese medicine mechanisms: A case study of San-Ao decoction in asthma treatment
Jiang, Minyue; Yan, Lu; Li, Mengwen; Ye, Fan; Shang, Erxin; Sun, Shanliang; Fan, Xinsheng
Computers in Biology and Medicine (2023107868 doi
 
Identification of potential agonist-like molecules for α2-adrenergic receptor by multi-layer virtual screening to combat sinusitis
Halim, Sobia Ahsan; Waqas, Muhammad; Khan, Ajmal; Ogaly, Hanan A.; Othman, Gehan; Al-Harrasi, Ahmed
Computers in Biology and Medicine 167 (2023107693 doi
 
Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations
Jama, Maryam; Ahmed, Marawan; Jutla, Anna; Wiethan, Carson; Kumar, Jitendra; Moon, Tae Chul; West, Frederick; Overduin, Michael; Barakat, Khaled H.
Computers in Biology and Medicine 152 (2023106442 doi
 
Assessing Solvate Prediction Approaches: A Case of Spironolactone
Jia, Lihong; Guo, Mingxia; Dai, Jiayu; Chen, Wei; Zhou, Ling; Yin, Qiuxiang
Crystal Growth & Design (2023doi
 
Identification of small inhibitors for human Metadherin, an oncoprotein, through Insilco approach
Khattak, Ali Arif; Ahmad, Ayaz; Khattak, Ali Haider; Irshad Khan, Muhammad Zafar
Current Computer-Aided Drug Design 19 (20231-1 doi
 
Exploration of Novel PDEδ Inhibitor Based on Pharmacophore and Molecular Docking against KRAS Mutant in Colorectal Cancer
Mohammed, Mouhcine; Kadil, Youness; Rahmoune, Imane; Filali, Houda
Current Drug Discovery Technologies 20 (4) (202363-72 doi
 
Investigation of the Potential Antidiabetic Effect of Zygophyllum Sp. by Studying the Interaction of its Chemical Compounds with Alpha-Amylase and DPP-4 Enzymes using a Molecular Docking Approach
Arbi, Bouziane; Bouchentouf, Salim; El-Shazly, Mohamed
Current Enzyme Inhibition 19 (2) (2023100-108 doi
 
Neobavaisoflavone Inhibits Biofilm Formation and α-Toxin Activity of Staphylococcus aureus
Fang, Fang; Xu, Hongbo; Chai, Bao; Li, Duoyun; Nie, Lei; Wen, Zewen; Yu, Zhijian; Zheng, Jinxin; Zhang, Haigang
Current Microbiology 80 (8) (2023258 doi
 
Network pharmacology and bioinformatics to identify the molecular mechanisms of Gleditsiae Spina against colorectal cancer
Wu, Yingzi; Luo, Jinhai; Xu, Baojun
Current Research in Toxicology (2023100139 doi
 
Low-grade intestinal metaplasia in Indonesia: Insights into the expression of proinflammatory cytokines during Helicobacter pylori infection and unique East-Asian CagA characteristics
Miftahussurur, Muhammad; Alfaray, Ricky Indra; Fauzia, Kartika Afrida; Dewayani, Astri; Doohan, Dalla; Waskito, Langgeng Agung; Rezkitha, Yudith Annisa Ayu; Utomo, Didik Huswo; Somayana, Gde; Fahrial Syam, Ari; Lubis, Masrul; Akada, Junko; Matsumoto, Takashi; Yamaoka, Yoshio
Cytokine 163 (2023156122 doi
 
A perspective on the sharing of docking data
Aci-Sèche, Samia; Bourg, Stéphane; Bonnet, Pascal; Rebehmed, Joseph; de Brevern, Alexandre G.; Diharce, Julien
Data in Brief (2023109386 doi
 
A comprehensive review on recent nanosystems for enhancing antifungal activity of fenticonazole nitrate from different routes of administration
Ahmed, Sadek; Amin, Maha M.; Sayed, Sinar
Drug Delivery 30 (1) (20232179129 doi
 
Development of canagliflozin nanocrystals sublingual tablets in the presence of sodium caprate permeability enhancer: formulation optimization, characterization, in-vitro, in silico, and in-vivo study
Fathy Elhabal, Sammar; El-Nabarawi, Mohamed A.; Abdelaal, Nashwa; Elrefai, Mohamed Fathi Mohamed; Ghaffar, Shrouk A.; Khalifa, Mohamed Mansour; Mohie, Passant M.; Waggas, Dania S.; Hamdan, Ahmed Mohsen Elsaid; Alshawwa, Samar Zuhair; Saied, Essa M.; Elzohairy, Nahla A.; Elnawawy, Tayseer; Gad, Rania A.; Elfar, Nehal; Mohammed, Hanaa; Khasawneh, Mohammad Ahmad
Drug Delivery 30 (1) (20232241665 doi
 
Synthesis of Amino Acids Bearing Halodifluoromethyl  Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4
Vaas, Sebastian; Zimmermann, Markus O; Klett, Theresa; Boeckler, Frank M
Drug Design, Development and Therapy 17 (20231247-1274 doi
 
Nitroimidazole derivatives potentiated against tumor hypoxia: Design, synthesis, antitumor activity, molecular docking study, and QSAR study
Almatary, Aya M.; El Husseiny, Walaa M.; Selim, Khalid B.; Eisa, Hassan M. H.
Drug Development Research n/a (n/a) (2023doi
 
Synthesis, biological evaluation, and molecular docking study of chromen-linked hydrazine carbothioamides as potent α-glucosidase inhibitors
Basri, Rabia; Ullah, Saeed; Halim, Sobia Ahsan; Alharthy, Rima D.; Rauf, Umair; Khan, Ajmal; Hussain, Javid; Al-Ghafri, Ahmed; Al-Harrasi, Ahmed; Shafiq, Zahid
Drug Development Research n/a (n/a) (2023doi
 
Design, synthesis, anticancer, and antibacterial evaluation of some quinazolinone-based derivatives as DHFR inhibitors
Osman, Eman O.; Emam, Soha H.; Sonousi, Amr; Kandil, Mai M.; Abdou, Amr M.; Hassan, Rasha A.
Drug Development Research n/a (n/a) (2023doi
 
Hit discovery of novel 2-phenyl-substituted 4-amino–6,7-dihydro-5H-cyclopenta[d]pyrimidines as potential anti-glioblastoma therapeutics: Design, synthesis, biological evaluation, and computational screening
Khairnar, Sanjay; Sonawane, Anjali; Cheke, Rameshwar S.; Kharkar, Prashant S.; Gaikwad, Vishwas; Patil, Sambhaji; Aware, Valmik
Drug Development Research n/a (n/a) (2023doi
 
Metabophore-mediated retro-metabolic (‘MeMeReMe’) approach in drug design
Balaji, S.
Drug Discovery Today (2023103736 doi
 
Therapeutic potential of glutaminyl cyclases: Current status and emerging trends
Coimbra, Judite R. M.; Moreira, Paula I.; Santos, Armanda E.; Salvador, Jorge A. R.
Drug Discovery Today (2023103644 doi
 
Computer-aided drug design in seeking viral capsid modulators
Zhao, Shujie; Zhang, Xujie; Ferreira da Silva-Júnior, Edeildo; Zhan, Peng; Liu, Xinyong
Drug Discovery Today (2023103581 doi
 
Multi-omics dissection of stage-specific artemisinin tolerance mechanisms in Kelch13-mutant Plasmodium falciparum
Chen, Jiayun; Gao, Peng; Xiao, Wei; Cheng, Guangqing; Krishna, Sanjeev; Wang, Jianyou; Wong, Yin Kwan; Wang, Chen; Gu, Liwei; Yang, Dong Hua; Wang, Jigang
Drug Resistance Updates (2023100978 doi
 
Design of smart nanoparticles for the electrochemical detection of 3,4-methylenedioxymethamphetamine to allow in field screening by law enforcement officers
Truta, Florina Maria; Cruz, Alvaro Garcia; Dragan, Ana-Maria; Tertis, Mihaela; Cowen, Todd; Stefan, Maria-Geogia; Topala, Tamara; Slosse, Amorn; Piletska, Elena; Van Durme, Filip; Kiss, Bela; De Wael, Karolien; Piletsky, Sergey A.; Cristea, Cecilia
Drug Testing and Analysis n/a (n/a) (2023doi
 
A self-assembled nanoprobe for detecting HSA based on hydrazide Schiff base: Its applications in diseases diagnosis and lysosome targeting imaging
Fan, Jing; Li, Zhe; Zhao, Ya-Ru; Wang, Hai-Chuan; Yan, Xiao-Jing; Shi, Shu-Hao; Liu, Hai-Bo; Xie, Cheng-Zhi; Xu, Jing-Yuan
Dyes and Pigments 216 (2023111330 doi
 
MYSM1 acts as a novel co-activator of ERα to confer antiestrogen resistance in breast cancer
Luan, Ruina; He, Mingcong; Li, Hao; Bai, Yu; Wang, Anqi; Sun, Ge; Zhou, Baosheng; Wang, Manlin; Wang, Chunyu; Wang, Shengli; Zeng, Kai; Feng, Jianwei; Lin, Lin; Wei, Yuntao; Kato, Shigeaki; Zhang, Qiang; Zhao, Yue
EMBO Molecular Medicine (20231-30-30 doi
 
In silico simulations and molecular descriptors to predict in vitro transactivation potencies of Baikal seal estrogen receptors by environmental contaminants
Nguyen, Hoa Thanh; Yoshinouchi, Yuka; Hirano, Masashi; Nomiyama, Kei; Nakata, Haruhiko; Kim, Eun-Young; Iwata, Hisato
Ecotoxicology and Environmental Safety 265 (2023115495 doi
 
Photosynthetic response mechanism to polybrominated diphenyl ether exposure in Chlorella pyrenoidosa
Hu, Jinlu; Zhang, Ning; Srinivasan, Balamurugan; Yang, Jiancheng; Tang, Kaixin; Zhang, Lifei; Liu, Xueli; Zhang, Xin
Ecotoxicology and Environmental Safety 263 (2023115245 doi
 
Hepatotoxicity assessment investigations on PFASs targeting L-FABP using binding affinity data and machine learning-based QSAR model
Zhao, Jiayi; Shi, Xiaoyue; Wang, Zhiqin; Xiong, Sijie; Lin, Yongfeng; Wei, Xiaoran; Li, Yanwei; Tang, Xiaowen
Ecotoxicology and Environmental Safety 262 (2023115310 doi
 
3,4-benzopyrene aggravates myocardial ischemia–reperfusion injury-induced pyroptosis through inhibition of autophagy-dependent NLRP3 degradation
Huang, Kai-Yu; Liu, Shuai; Yu, Yong-Wei; Wu, Bo-Sen; Lin, Zhi-Hui; Zhu, Chen-Xi; Song, Dong-Yan; Xue, Yang-Jing; Ji, Kang-Ting
Ecotoxicology and Environmental Safety 254 (2023114701 doi
 
Insights into the toxicities of UV-328, UV-329, UV-P in HepG2 cells and their roles in AHR-mediated pathway
Liang, Shengxian; Zhang, Yue; Bo, Haimei; Duan, Wenzhao; Zhong, Li
Ecotoxicology and Environmental Safety 250 (2023114478 doi
 
Chemical constituents of ostracod Heterocypris salina extract, anticancer and antimicrobial activity: in silico: supported: in vitro: study
Hegab, Mahmoud H.; Abdelhameed, Moustafa S.; Shawer, Ehab E.; El-Dein, Asmaa Negm; Sabour, Rehab; Ghareeb, Mosad A.
Egyptian Pharmaceutical Journal (2023doi
 
Targeted therapy of central nervous system acute lymphoblastic leukemia with an integrin α6-targeted self-assembling proapoptotic nanopeptide
Ye, Jia-Cong; Li, Wan-Qiong; Chen, Mei-Ling; Shi, Qian-Kun; Wang, Hua; Li, Xin-Ling; Li, Ying-He; Yang, Jie; Wang, Qiao-Li; Hu, Fang; Gao, Yan-Feng; Liu, Shu-Wen; Zeng, Mu-Sheng; Feng, Guo-Kai
Engineering (2023doi
 
Profiling the Antimalarial Mechanism of Artemisinin by Identifying Crucial Target Proteins
Gao, Peng; Wang, Jianyou; Chen, Jiayun; Gu, Liwei; Wang, Chen; Xu, Liting; Kwan Wong, Yin; Zhang, Huimin; Xu, Chengchao; Dai, Lingyun; Wang, Jigang
Engineering (2023doi
 
PPARα/ACOX1 as a novel target for hepatic lipid metabolism disorders induced by per- and polyfluoroalkyl substances: An integrated approach
Yang, Wang; Ling, Xi; He, Shijun; Cui, Haonan; Yang, Zeyu; An, Huihui; Wang, Lihong; Zou, Peng; Chen, Qing; Liu, Jinyi; Ao, Lin; Cao, Jia
Environment International 178 (2023108138 doi
 
Structural basis of the activation of PPARγ by the plasticizer metabolites MEHP and MINCH
Useini, Abibe; Engelberger, Felipe; Künze, Georg; Sträter, Norbert
Environment International (2023107822 doi
 
Machine learning models based on residue interaction network for ABCG2 transportable compounds recognition
Guan, Ruining; Liu, Wencheng; Li, Ningqi; Cui, Zeyang; Cai, Ruitong; Wang, Yawei; Zhao, Chunyan
Environmental Pollution (2023122620 doi
 
4-Methylbenzylidene camphor triggers estrogenic effects via the brain-liver-gonad axis in zebrafish larvae
Xian, Hongyi; Li, Zhiming; Ye, Rongyi; Dai, Mingzhu; Feng, Yu; Bai, Ruobing; Guo, Jie; Yan, Xiliang; Yang, Xingfen; Chen, Da; Huang, Zhenlie
Environmental Pollution (2023122260 doi
 
Elucidating Key Characteristics of PFAS Binding to Human Peroxisome Proliferator-Activated Receptor Alpha: An Explainable Machine Learning Approach
Maeda, Kazuhiro; Hirano, Masashi; Hayashi, Taka; Iida, Midori; Kurata, Hiroyuki; Ishibashi, Hiroshi
Environmental Science & Technology (2023doi
 
Data-Driven Quantitative Structure–Activity Relationship Modeling for Human Carcinogenicity by Chronic Oral Exposure
Chung, Elena; Russo, Daniel P.; Ciallella, Heather L.; Wang, Yu-Tang; Wu, Min; Aleksunes, Lauren M.; Zhu, Hao
Environmental Science & Technology (2023doi
 
Modulation of inflammatory, oxidative, and apoptotic stresses mediates the renoprotective effect of daidzein against glycerol-induced acute kidney injury in rats
Kassab, Rami B.; Elhenawy, Ahmed A.; AbdulrahmanTheyab; Hawsawi, Yousef M.; Al-Amer, Osama M.; Oyouni, Atif Abdulwahab A.; Habotta, Ola A.; Althagafi, Hussam A.; Alharthi, Fahad; Lokman, Maha S.; Alsharif, Khalaf F.; Albrakati, Ashraf; Al-Ghamdy, Ali O.; Elmahallawy, Ehab Kotb; Elhefny, Mohamed A.; Hassan, Kalid E.; Albarakati, Alaa Jameel A.; Abdel Moneim, Ahmed E.; Moustafa, Ahmed A.
Environmental Science and Pollution Research (2023doi
 
Panax ginseng ameliorates hepatorenal oxidative alterations induced by commercially used cypermethrin in male rats: experimental and molecular docking approaches
Elblehi, Samar S.; Hafez, Mona H.; El-Far, Ali H.
Environmental Science and Pollution Research (2023doi
 
Molecular interaction mechanisms and cellular response of superoxide dismutase and catalase to fluoranthene
Song, Yan; Sun, Kailun; Zhao, Qiang; Li, Yuze; Liu, Guiqing; Liu, Rutao
Environmental Science and Pollution Research (2023doi
 
Efficient removal of hexavalent chromium from water by Bacillus sp. Y2-7 with production of extracellular polymeric substances
Wang, Xuehan; Zhang, Ying; Sun, Xiaojie; Jia, Xianchao; Liu, Yin; Xiao, Xinfeng; Gao, Hongge; Li, Lin
Environmental Technology (20231-24 doi
 
Combining In Vitro and In Silico New Approach Methods to Investigate Type 3 Iodothyronine Deiodinase Chemical Inhibition Across Species
Mayasich, Sally A.; Goldsmith, Michael R.; Mattingly, Kali Z.; LaLone, Carlie A.
Environmental Toxicology and Chemistry n/a (n/a) (2023doi
 
Molecular Docking Studies and Microbial Activities of Mono-, Di- and Tri-Substituted Simple Coumarins
Çelik Onar, Hülya; Mataracı Kara, Emel; Ceyhan, Deniz; Erçağ, Erol
European Journal of Advanced Chemistry Research 4 (1) (202322-30 doi
 
Hydrolytic Metabolism of Withangulatin A Mediated by Serum Albumin Instead of Common Esterases in Plasma
Zhuang, Yu; Wang, Yuxiao; Li, Ning; Meng, Haitao; Li, Zhiyu; Luo, Jianguang; Qiu, Zhixia
European Journal of Drug Metabolism and Pharmacokinetics (2023doi
 
Rational Biocatalyst Design for a Cyanide-Free Synthesis of Long-Chain Fatty Nitriles from Their Aldoximes
Yavuzer, Hilmi; Yang, Jianing; Gröger, Harald
European Journal of Lipid Science and Technology n/a (n/a) (20232200177 doi
 
SNAP25 is a potential target for early stage Alzheimer’s disease and Parkinson’s disease
Wang, Qian; Tao, Sijue; Xing, Lei; Liu, Jiuyu; Xu, Cankun; Xu, Xinyi; Ding, Haohan; Shen, Qi; Yu, Xiaobo; Zheng, Yingwei
European Journal of Medical Research 28 (1) (2023570 doi
 
Drug metabolism-related gene ABCA1 augments temozolomide chemoresistance and immune infiltration abundance of M2 macrophages in glioma
Yan, Yuanliang; Liu, Yuanhong; Liang, Qiuju; Xu, Zhijie
European Journal of Medical Research 28 (1) (2023373 doi
 
Levofloxacin alleviates blood-brain barrier disruption following cerebral ischemia and reperfusion via directly inhibiting A-FABP
Yang, Shilun; Xu, Dingkang; Zhang, Dianhui; Huang, Xiaowen; Li, Simeng; Wang, Yan; Lu, Jing; Wang, Daming; Guo, Zhen-Ni; Yang, Yi; Ye, Dewei; Wang, Yu; Xu, Aimin; Hoo, Ruby Lai Chong; Chang, Junlei
European Journal of Pharmacology (2023176275 doi
 
Lusianthridin ameliorates high fat diet-induced metabolic dysfunction-associated fatty liver disease via activation of FXR signaling pathway
Tang, Xiaowen; Liao, Qi; Li, Qinqin; Jiang, Linshan; Wang, Weiqian; Xu, Jie; Li, Wei; Xiong, Aizhen; Wang, Rufeng; Wang, Zhengtao; Ding, Lili; Yang, Li
European Journal of Pharmacology (2023176196 doi
 
Inhibition of MALT1 reduces ferroptosis in rat hearts following ischemia/reperfusion via enhancing the Nrf2/SLC7A11 pathway
Jiang, Ya-Qian; Yang, Xiao-Yan; Duan, Dan-Qing; Zhang, Yi-Yue; Li, Nian-Sheng; Tang, Li-Jing; Peng, Jun; Luo, Xiu-Ju
European Journal of Pharmacology 950 (2023175774 doi
 
Asperuloside alleviates lipid accumulation and inflammation in HFD-induced NAFLD via AMPK signaling pathway and NLRP3 inflammasome
Shen, Qi; Chen, Yonger; Shi, Jiaxi; Pei, Chaoying; Chen, Shuxian; Huang, Song; Li, Weirong; Shi, Xuguang; Liang, Jian; Hou, Shaozhen
European Journal of Pharmacology (2023175504 doi
 
Review of machine learning and deep learning models for toxicity prediction
Guo, Wenjing; Liu, Jie; Dong, Fan; Song, Meng; Li, Zoe; Khan, Md Kamrul Hasan; Patterson, Tucker A.; Hong, Huixiao
Experimental Biology and Medicine (202315353702231209421 doi
 
Nature as a source and inspiration for human monoamine oxidase B (hMAO-B) inhibition: A review of the recent advances in chemical modification of natural compounds
Melfi, Francesco; Carradori, Simone; Angeli, Andrea; D’Agostino, Ilaria
Expert Opinion on Drug Discovery (20231-29 doi
 
Advances in the discovery of new chemotypes through ultra-large library docking
Potlitz, F.; Link, A.; Schulig, L.
Expert Opinion on Drug Discovery (2023null-null doi
 
Linkers in fragment-based drug design: an overview of the literature
Grenier, Dylan; Audebert, Solène; Preto, Jordane; Guichou, Jean-François; Krimm, Isabelle
Expert Opinion on Drug Discovery (20231-23 doi
 
Where developmental toxicity meets explainable artificial intelligence: state-of-the-art and perspectives
Vittoria Togo, Maria; Mastrolorito, Fabrizio; Orfino, Angelica; Graps, Elisabetta Anna; Tondo, Anna Rita; Altomare, Cosimo Damiano; Ciriaco, Fulvio; Trisciuzzi, Daniela; Nicolotti, Orazio; Amoroso, Nicola
Expert Opinion on Drug Metabolism & Toxicology (2023null-null doi
 
Computational analysis of target genes in monkeypox virus infection and potential therapeutic precursors
Ahmad, Ashfaq; Orassay, Aliya; Majaz, Sidra; Saeed, Aamir; Sadvokassova, Darya; Berdigaliyev, Alan; Ahmad, Salar; Wang, Lian-Xiang; Xie, Yingqiu
Expert Review of Anti-infective Therapy (2023null-null doi
 
In silico targeting of colony-stimulating factor-1 receptor: delineating immunotherapy in cancer
Azhar, Zahra; Grose, Richard P.; Raza, Afsheen; Raza, Zohaib
Exploration of Targeted Anti-tumor Therapy 4 (4) (2023727-742 doi
 
Large-scale analysis of the genome of the rare alkaline-halophilic Stachybotrys microspora reveals 46 cellulase genes
Abdeljalil, Salma; Borgi, Ines; Ben Hmad, Ines; Frikha, Fakher; Verlaine, Olivier; Kerouaz, Bilal; Kchaou, Nesrine; Ladjama, Ali; Gargouri, Ali
FEBS Open Bio n/a (n/a) (2023doi
 
Substrate space analysis of the bacterial proton-coupled oligopeptide transporter YdgR by cheminformatics
Sajid, Salvia; Nielsen, Marcus M. K.; Khalil, Ruqaiya; Hansen, Paul R.; Franzyk, Henrik; Jørgensen, Mikkel Girke; Christensen, Lars P.; Mirza, Osman; Prabhala, Bala Krishna
FEMS Microbiology Letters (2023fnad052 doi
 
Synthesis, antioxidant, antiproliferative activity, molecular docking and DFT studies of novel isoxazole derivatives of diosgenin, a steroidal sapogenin from Dioscorea deltoidea
Yatoo, Gulam Nabi; Banday, Javid Ahmad
Fitoterapia (2023105621 doi
 
Design, synthesis, cytotoxic activity, and in silico studies of nitrogenous stilbenes
Ma, Zongchen; Zhang, Wenjie; Han, Xiao; Li, Guoqiang
Fitoterapia (2023105625 doi
 
1, 4-naphthoquinone efficiently facilitates the disintegration of pre-existing biofilm of Staphylococcus aureus through eDNA intercalation
Paul, Payel; Sarkar, Sarita; Dastidar, Debabrata Ghosh; Shukla, Aditya; Das, Sharmistha; Chatterjee, Sudipta; Chakraborty, Poulomi; Tribedi, Prosun
Folia Microbiologica (2023doi
 
Kaempferol Prevents Acetaminophen-induced Liver Injury by Suppressing Hepatocyte Ferroptosis via Nrf2 Pathway Activation
Li, Huiyi; Weng, Qiqing; Gong, Shuai; Zhang, Weixian; Wang, Jiaqi; Huang, Yuqiao; Li, Yuanjun; Guo, Jiao; Lan, Tian
Food & Function (2023doi
 
Astaxanthin alleviates lipopolysaccharide-induced acute lung injury by suppressing ferroptosis
Dong, Xue; Li, Dandan; Fang, Zhiyao; Zhang, Chenyang; Wang, Jia; Wan, Xianyao
Food & Function (2023doi
 
Pterostilbene alleviated cerebral ischemia/reperfusion-induced blood–brain barrier dysfunction via inhibiting early endothelial cytoskeleton reorganization and late basement membrane degradation
Yang, Zhi-hong; Liu, Ye-ju; Ban, Wei-kang; Liu, Hai-bo; Lv, Ling-juan; Zhang, Bao-yue; Liu, Ai-lin; Hou, Zi-yu; Lu, Juan; Chen, Xi; You, Yu-yang
Food & Function (2023doi
 
Chinese chestnut shell polyphenol extract regulates the JAK2/STAT3 pathway to alleviate high-fat diet-induced, leptin-resistant obesity in mice
Liu, Suwen; Jiang, Wenhong; Liu, Chang; Guo, Shuo; Wang, Hao; Chang, Xuedong
Food & Function (2023doi
 
Resveratrol inhibits respiratory syncytial virus replication by targeting heparan sulfate proteoglycan
Ji, Jianjian; Xiong, Yingcai; Tao, Keyu; Li, Tao; Ou, Weiying; Zhou, Yinghui; Zhang, Wenyang; Qi, Ruogu; Wang, Shouchuan
Food & Function (2023doi
 
Effect of transglutaminase on taste characteristics of pea protein hydrolysates through altering the composition of amino acids and peptides
Su, Guowan; Xie, Yuxi; Liu, Ruili; Cui, Guodong; Zhao, Mouming; Zhang, Jianan
Food Bioscience 56 (2023103261 doi
 
Magnetic amino-rich hyper-crosslinked polymers for fat-rich foodstuffs pretreatment in nontargeted analysis of chemical hazards
Qi, Yan; Zhang, Jing; Shan, Wenchong; Zhang, Weichunbai; Sun, Jing; Zhang, Li; Jin, Yushen; Shao, Bing
Food Chemistry 425 (2023136467 doi
 
Precision-SELEX aptamer screening for the colorimetric and fluorescent dual-readout aptasensing of AFB1 in food
Li, Ying; Jia, Boyu; Song, Pengyue; Long, Nan; Shi, Linchun; Li, Peng; Wang, Jiabo; Zhou, Lidong; Kong, Weijun
Food Chemistry (2023137661 doi
 
Development of protein-polyphenol particles to stabilize high internal phase Pickering emulsions by polyphenols' structure
Chen, Yang; Yao, Mengying; Peng, Su; Fang, Yajing; Wan, Liting; Shang, Wenting; Xiang, Dong; Zhang, Weimin
Food Chemistry (2023136773 doi
 
Effect of tea polyphenols on sturgeon myofibrillar protein structure in the in vitro anti-glycation model mediated by low temperature vacuum heating
Jin, Dan-li; Wei, Jian-ling; He, Fan-yu; Chai, Ting-ting; Ren, Shao-tian; Fu, Jing-jing; Chen, Yue-wen
Food Chemistry 407 (2023135133 doi
 
Achieving dual functions of texture modification and water retention of shrimp surimi products with the combination of epigallocatechin-3-gallate and γ-cyclodextrin
Wang, Zonghan; Li, Deyang; Liu, Xiaoyang; Zhang, Min; Chu, Pengfei; Zhu, Beiwei; Liu, Donghong; Zhou, Dayong
Food Chemistry (2023136034 doi
 
Ethanol-Mediated Synthesis of γ-Cyclodextrin-Based Metal-Organic Framework as Edible Microcarrier: Performance and Mechanism
Wang, Zonghan; Zhou, Dayong; Liu, Donghong; Zhu, Beiwei
Food Chemistry (2023136000 doi
 
Removal of substrate inhibition of Acinetobacter baumannii xanthine oxidase by point mutation at Gln-201 enables efficient reduction of purine content in fish sauce
Wen, You; Xu, Jiahui; Pan, Donglei; Wang, Chenghua
Food Chemistry: X (2023100593 doi
 
CotA laccase from Bacillus licheniformis ZOM-1 effectively degrades zearalenone, aflatoxin B1 and alternariol
Sun, Fan; Yu, Dianzhen; Zhou, Haiyan; Lin, Huikang; Yan, Zheng; Wu, Aibo
Food Control 145 (2023109472 doi
 
Mannose-rich exopolysaccharide from Agaricus sinodeliciosus var. Chaidam: Purification, chemical characterization, and neuroprotective activity
Lu, Hongyun; Chen, Jicheng; Shi, Ying; Wang, Wei; Chen, Qihe
Food Frontiers n/a (n/a) (2023doi
 
Effect of konjac glucomannan on gelling and digestive properties of myofibrillar protein in Litopenaeus vannamei based on molecular docking
Li, Deyang; Li, Na; Wang, Yefan; Zhang, Kexin; Tan, Zhifeng; Liu, Huilin; Liu, Xiaoyang; Wu, Qiong; Zhou, Dayong
Food Hydrocolloids (2023109595 doi
 
Phenolic-protein interactions: insight from in-silico analyses – a review
Shahidi, Fereidoon; Dissanayaka, Chandrika Sewwandi
Food Production, Processing and Nutrition 5 (1) (20232 doi
 
Dual regulations on texture and water mobility of shrimp surimi gel with sustained-release epigallocatechin-3-gallate in γ-cyclodextrin metal organic frameworks: Insights into functionality and mechanisms
Wang, Zonghan; Li, Deyang; Liu, Xiaoyang; Zhang, Min; Zhu, Beiwei; Liu, Donghong; Zhou, Dayong
Food Research International (2023113522 doi
 
Phytochemical analysis and nephroprotective potential of Ajwa date in doxorubicin-induced nephrotoxicity rats: Biochemical and molecular docking approaches
Baothman, Othman A. S.; Altayb, Hisham N.; Zeyadi, Mustafa A.; Hosawi, Salman B.; Abo-Golayel, Mohamed Kamel
Food Science & Nutrition n/a (n/a) (2023doi
 
Emerging Innovative Processing Technologies for Quality Preservation of Carrot and By-Products: A Review Focused on Therapeutic Benefits and Functional Approach
Sharma, Tamanna; Kaur, Prabhjot; Saini, Rajni; Dhiman, Atul; Kumar, Satish; Sharma, Ajay; Sharma, Rakesh
Food and Bioprocess Technology (2023doi
 
Environmental endocrine disruptors and pregnane X receptor action: A review
Liang, Yuan; Gong, Yiyao; Jiang, Qiuyan; Yu, Yifan; Zhang, Jie
Food and Chemical Toxicology 179 (2023113976 doi
 
Novel landmarks on the journey from natural products to pharmaceutical formulations: Phytochemical, biological, toxicological and computational activities of Satureja hortensis L
Huwaimel, Bader; Abouzied, Amr S.; Anwar, Sirajudheen; Elaasser, Mahmoud M.; Almahmoud, Suliman A.; Alshammari, Bahaa; Alrdaian, Dareen; Alshammari, Reem Q.
Food and Chemical Toxicology (2023113969 doi
 
A novel small molecule AdipoR2 agonist ameliorates experimental hepatic steatosis in hamsters and mice
Zhao, Yixiu; Sun, Na; Song, Xia; Zhu, Jia; Wang, Tianshuo; Wang, Zhiqi; Yu, Yuanyuan; Ren, Jing; Chen, Huan; Zhan, Tingting; Tian, Jiaying; Ma, Chunyue; Huang, Jian; Wang, Jinhui; Zhang, Yan; Yang, Baofeng
Free Radical Biology and Medicine 203 (202369-85 doi
 
Conundrum of dehydroascorbic acid and homocysteine thiolactone reaction products: Structural characterization and effect on peptide and protein N-homocysteinylation
Loubane, Ghizlane; Robert, Gabriel; Firdaus, Benazir S.; Venne, Philippe; Comeau, Christian; Boudreault, Pierre-Luc; Komba, Jeampy E.; Wagner, Richard; Naylor, Stephen; Klarskov, Klaus
Free Radical Biology and Medicine (2023doi
 
Assessing the Antiproliferative Potential of a Novel Combretastatin A4 Derivative via Modulating Apoptosis, MAPK/ERK and PI3K/AKT Pathways in Human Breast Cancer Cells
Nazmy, Maiiada H.; Abu-baih, Dalia H.; Elrehany, Mahmoud A.; Mustafa, Muhamad; Aly, Omar M.; El-Sheikh, Azza A. K.; Fathy, Moustafa
Frontiers in Bioscience (Landmark Edition) 28 (8) (2023185 doi
 
Neuroinflammation, autoinflammation, splenomegaly and anemia caused by bi-allelic mutations in IRAK4
Cooray, Samantha; Price-Kuehne, Fiona; Hong, Ying; Omoyinmi, Ebun; Burleigh, Alice; Gilmour, Kimberly C.; Ahmad, Bilal; Choi, Sangdun; Bahar, Mohammad W.; Torpiano, Paul; Gagunashvili, Andrey; Jensen, Barbara; Bellos, Evangelos; Sancho-Shimizu, Vanessa; Herberg, Jethro A.; Mankad, Kshitij; Kumar, Atul; Kaliakatsos, Marios; Worth, Austen J. J.; Eleftheriou, Despina; Whittaker, Elizabeth; Brogan, Paul A.
Frontiers in Immunology 14 (2023doi
 
Structural informatics approach for designing an epitope-based vaccine against the brain-eating Naegleria fowleri
Sarfraz, Asifa; Wara, Tehreem Ul; Sheheryar; Chen, Ke; Ansari, Shahid Habib; Zaman, Aqal; Nishan, Umar; Iqbal, Anwar; Ullah, Riaz; Ali, Essam A.; Shah, Mohibullah; Ojha, Suvash Chandra
Frontiers in Immunology 14 (2023doi
 
Assessment of neutralization susceptibility of Omicron subvariants XBB.1.5 and BQ.1.1 against broad-spectrum neutralizing antibodies through epitopes mapping
Shah, Masaud; Woo, Hyun Goo
Frontiers in Molecular Biosciences 10 (2023doi
 
Characterization of norbelladine synthase and noroxomaritidine/norcraugsodine reductase reveals a novel catalytic route for the biosynthesis of Amaryllidaceae alkaloids including the Alzheimer’s drug galanthamine
Majhi, Bharat Bhusan; Gélinas, Sarah-Eve; Mérindol, Natacha; Ricard, Simon; Desgagné-Penix, Isabel
Frontiers in Plant Science 14 (2023doi
 
Exploring and targeting potential druggable antimicrobial resistance targets ArgS, SecY, and MurA in Staphylococcus sciuri with TCM inhibitors through a subtractive genomics strategy
Khan, Aafareen; Sohail, Saman; Yaseen, Seerat; Fatima, Sareen; Wisal, Ayesha; Ahmed, Sufyan; Nasir, Mahrukh; Irfan, Muhammad; Karim, Asad; Basharat, Zarrin; Khan, Yasmin; Aurongzeb, Muhammad; Raza, Syed Kashif; Alshahrani, Mohammad Y.; Morel, Carlos M.; Hassan, Syed S.
Functional & Integrative Genomics 23 (3) (2023254 doi
 
GM1 structural requirements to mediate neuronal functions
Fazzari, Maria; Lunghi, Giulia; Di Biase, Erika; Maggioni, Margherita; Carsana, Emma Veronica; Cioccarelli, Laura; Vigani, Laura; Loberto, Nicoletta; Aureli, Massimo; Mauri, Laura; Ciampa, Maria Grazia; Valsecchi, Manuela; Takato, Koichi; Imamura, Akihiro; Ishida, Hideharu; Ben Mariem, Omar; Saporiti, Simona; Palazzolo, Luca; Chiricozzi, Elena; Eberini, Ivano; Sonnino, Sandro
Glycoconjugate Journal (2023doi
 
Interactions between polysialic acid and dopamine-lead compounds as revealed by biochemical and in silico docking simulation analyses
Hayakawa, Kaito; Hane, Masaya; Hamagami, Hiroki; Imai, Miki; Tanaka, Hiroshi; Kitajima, Ken; Sato, Chihiro
Glycoconjugate Journal (2023doi
 
Towards higher scientific validity and regulatory acceptance of predictive models for PFAS
Sosnowska, Anita; Bulawska, Natalia; Kowalska, Dominika; Puzyn, Tomasz
Green Chemistry (2023doi
 
A facile and practical p-toluenesulfonic acid catalyzed route to dicoumarols and their biological evaluation
Al-Hazmy, Sadeq M.; Bensalah, Donia; Dlala, Najet Aouled; Bouazizi, Younes; Ghalla, Houcine; Hamdi, Naceur
Green Chemistry Letters and Reviews 16 (1) (20232151323 doi
 
Synthesis of new bis(dimethylamino)benzophenone hydrazone for diabetic management: In-vitro and in-silico approach
Khan, Momin; Ahad, Ghulam; Alam, Aftab; Ullah, Saeed; Khan, Ajmal; Kanwal; Salar, Uzma; Wadood, Abdul; Ajmal, Amar; Khan, Khalid Mohammed; Perveen, Shahnaz; Uddin, Jalal; Al-Harrasi, Ahmed
Heliyon (2023e23323 doi
 
Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla
Rauf, Abdur; AlOmar, Taghrid S.; Sarfaraz, Sehrish; Ayub, Khurshid; Hussain, Fahad; Rashid, Umer; Almasoud, Najla; AlOmar, Abdulaziz S.; Rehman, Gauhar; Ahmad, Zubair; Muhammad, Naveed; Shah, Zafar Ali; Formanowicz, Dorota
Heliyon 9 (12) (2023e22575 doi
 
In-vitro and in-vivo assessment of the anti-diabetic, analgesic, and anti-inflammatory potenstials of metal-based carboxylates derivative
Muhammad, Naveed; Haq, Ihtesham Ul; Jan, Muhammad Saeed; AlOmar, Taghrid S.; Rauf, Abdur; Wadood, Abdul; Almasoud, Najla; Shams, Sulaiman
Heliyon 9 (8) (2023e19160 doi
 
New drug target identification in Vibrio vulnificus by subtractive genome analysis and their inhibitors through molecular docking and molecular dynamics simulations
Alotaibi, Bader S.; Ajmal, Amar; Hakami, Mohammed Ageeli; Mahmood, Arif; Wadood, Abdul; Hu, Junjian
Heliyon 9 (7) (2023e17650 doi
 
Repositioning Cannabinoids and Terpenes as Novel EGFR-TKIs Candidates for Targeted Therapy Against Cancer: A virtual screening model using CADD and biophysical simulations
Daoui, Ossama; Mali, Suraj N.; Elkhattabi, Kaouakeb; Elkhattabi, Souad; Chtita, Samir
Heliyon 9 (4) (2023e15545 doi
 
Bufalin reverses ABCB1-mediated resistance to docetaxel in breast cancer
Zhang, Die; Jia, Tingting; Chen, Xingxing; Jiang, Haopeng; Guo, Teng; Dong, Junjun; Zeng, Hairong; Wang, Yixin; Yuan, Yi
Heliyon (2023e13840 doi
 
QSAR modeling and molecular docking studies of 2-oxo-1, 2-dihydroquinoline-4- carboxylic acid derivatives as p-glycoprotein inhibitors for combating cancer multidrug resistance
Lahyaoui, M.; Diane, A.; El-Idrissi, H.; Saffaj, T.; Rodi, Y. Kandri; Ihssane, B.
Heliyon 9 (1) (2023e13020 doi
 
QSAR modeling and molecular docking studies of 2-oxo-1, 2-dihydroquinoline-4- carboxylic acid derivatives as p-glycoprotein inhibitors for combating cancer multidrug resistance
Lahyaoui, M.; Diane, A.; El-Idrissi, H.; Saffaj, T.; Rodi, Y. Kandri; Ihssane, B.
Heliyon 9 (1) (2023e13020 doi
 
Bacopa monnieri: A promising Herbal approach for neurodegenerative disease treatment supported by in silico and in vitro research
Shoukat, Shehla; Zia, Muhammad Amir; Uzair, Muhammad; Attia, Kotb A.; Abushady, Asmaa M.; Fiaz, Sajid; Ali, Shaukat; Yang, Seung Hwan; Ali, Ghulam Muhammad
Heliyon (2023doi
 
In-vitro antioxidant, lipoxygenase inhibitory, and in-vivo muscle relaxant potential of the extract and constituent isolated from Diospyros kaki (Japanese Persimmon)
Mujawah, Adil; Rauf, Abdur; Bawazeer, Sami; Wadood, Abdul; Hemeg, Hassan A.; Bawazeer, Saud
Heliyon (2023doi
 
Synthesis, structural characterization, antioxidant, cytotoxic activities and docking studies of schiff base Cu(II) complexes
Rezk, Ghada N.; El-Gammal, Ola A.; Alrefaee, Salhah H.; Althagafi, Ismail; El-Bindary, Ashraf A.; El-Bindary, Mohamed A.
Heliyon 9 (10) (2023doi
 
Inflammation-related signature for prognostic prediction, tumor immune, genomic heterogeneity, and drug choices in prostate cancer: Integrated analysis of bulk and single-cell RNA-sequencing
Zhu, Weian; Huang, Jiongduan; Wu, Jianjie; Wu, Chenglun; Ye, Fengxi; Li, Xiang; Lai, Wenjie
Heliyon 9 (11) (2023doi
 
QSAR, ADME-Tox, molecular docking and molecular dynamics simulations of novel selective glycine transporter type 1 inhibitors with memory enhancing properties
El fadili, Mohamed; Er-rajy, Mohammed; Imtara, Hamada; Noman, Omar M.; Mothana, Ramzi A.; Abdullah, Sheaf; Zerougui, Sara; Elhallaoui, Menana
Heliyon 9 (2) (2023doi
 
In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer's disease in Zebrafish
Arfat, Yasir; Zafar, Imran; Sehgal, Sheikh Arslan; Ayaz, Mazhar; Sajid, Muhammad; Khan, Jamal Muhammad; Ahsan, Muhammad; Rather, Mohd Ashraf; Khan, Azmat Ali; Alshehri, Jamilah M.; Akash, Shopnil; Nepovimova, Eugenie; Kuca, Kamil; Sharma, Rohit
Heliyon (2023doi
 
Water State in Hemoglobin Solutions. Microwave Dielectric Spectroscopy Study
Latypova, L.; Puzenko, A.; Gural, A.; Barshtein, G.; Bogdanova, A.; Feldman, Y.
IEEE Transactions on Dielectrics and Electrical Insulation (20231-1 doi
 
ViTScore: a novel three-dimensional Vision Transformer method for accurate prediction of protein-ligand docking poses
Guo, L.; Qiu, T.; Wang, J.
IEEE Transactions on NanoBioscience (20231-1 doi
 
An insight into the mechanisms of action of selected bioactive compounds against epigenetic targets of prostate cancer: implications on histones modifications
Katsayal, Babangida Sanusi; Forcados, Gilead Ebiegberi; Yusuf, Abdurrahman Pharmacy; Lawal, Yunus Aisha; Jibril, Shehu Aisha; Nuraddeen, Hussaini; Ibrahim, Musa Mubarak; Sadiq, Idris Zubairu; Abubakar, Murtala Bello; Malami, Ibrahim; Abubakar, Ibrahim Babangida; Muhammad, Aliyu
In Silico Pharmacology 11 (1) (202310 doi
 
Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold
Mettai, Merzaka; Daoud, Ismail; Mesli, Fouzia; Kenouche, Samir; Melkemi, Nadjib; Kherachi, Rania; Belkadi, Ahlem
In Silico Pharmacology 11 (1) (20233 doi
 
Bridging Machine Learning and Redlich–Kister Theory for Solid–Liquid Equilibria Prediction of Binary Eutectic Solvent Systems
Wang, Ruizhuan; Chen, Jiahui; Song, Zhen; Qi, Zhiwen
Industrial & Engineering Chemistry Research (2023doi
 
Insights on Citrus clementina essential oil as a potential antiaging candidate with a comparative chemometric study on different cultivars
Gad, Haidy A.; El Hassab, Mahmoud A.; Elhady, Sameh S.; Fahmy, Nouran M.
Industrial Crops and Products 194 (2023116349 doi
 
Potential antiaggregatory and anticoagulant activity of Kaempferia parviflora extract and its methoxyflavones
Le, Hong Luyen; Nguyen, Viet Hau; Nguyen, Tien Dat; Nguyen, Thi Van Anh; Le, Dang Huy
Industrial Crops and Products 192 (2023116030 doi
 
Thymus satureioides Coss. combats oral ulcer via inhibition of inflammation, proteolysis, and apoptosis
Elbatreek, Mahmoud H.; Fathi, Ayman M.; Mahdi, Ismail; Abdelfattah, Mohamed A. O.; Mahmoud, Mona F.; Sobeh, Mansour
Inflammopharmacology (2023doi
 
Bioactive fraction from Plumeria obtusa L. attenuates LPS-induced acute lung injury in mice and inflammation in RAW 264.7 macrophages: LC/QToF-MS and molecular docking
Eloutify, Yousra T.; El-Shiekh, Riham A.; Ibrahim, Khaled Meselhy; Hamed, Ahmed R.; Al-Karmalawy, Ahmed A.; Shokry, Aya A.; Ahmed, Yasmine H.; Avula, Bharathi; Katragunta, Kumar; Khan, Ikhlas A.; Meselhy, Meselhy R.
Inflammopharmacology (2023doi
 
Discovery of putative natural compounds inhibitor of the germinant spore receptor CspC in Clostridiodes difficile infection: Gaining insights via In silico and bioinformatics approach
Saibu, Oluwatosin A.; Singh, Gagandeep; Omoboyowa, Damilola A.; Kayode, Oyejoke O.; Olugbodi, Sunday A.; Bamisaye, Abayomi; Adeniji, Catherine B.; Ajayi, Temitope M.; Akinpelu, Yetunde I.; Ogunwole, Christianah A.; Ighodaro, Osasenaga M.; Francis, Ann Christopher
Informatics in Medicine Unlocked (2023101339 doi
 
Computational design of medicinal compounds to inhibit RBD-hACE2 interaction in Omicron variant: Unveiling a vulnerable target site
Shahab, Muhammad; Akter, Shahina; Sarkar, Md Murshed Hasan; Banu, Tanjina Akhtar; Goswami, Barna; Chowdhury, Sanjana Fatema; Naser, Showti Raheel; Habib, Md Ahashan; Shaikh, Aftab Ali; Saki, Morteza; Zheng, Guojun; Khan, Md Salim
Informatics in Medicine Unlocked (2023101281 doi
 
Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?
Iwaloye, Opeyemi; Ottu, Paul Olamide; Olawale, Femi; Babalola, Olorunfemi Oyewole; Elekofehinti, Olusola Olalekan; Kikiowo, Babatomiwa; Adegboyega, Abayomi Emmanuel; Ogbonna, Henry Nnaemeka; Adeboboye, Covenant Femi; Folorunso, Ibukun Mary; Fakayode, Aderonke Elizabeth; Akinjiyan, Moses Orimoloye; Onikanni, Sunday Amos; Shityakov, Sergey
Informatics in Medicine Unlocked 41 (2023101332 doi
 
Moxifloxacin and hydrazine mix ligand metal complexes of Cd(II), Cu(II), Co(II), and Zn(II); synthesis, characterization, and pharmacological activities, with molecular docking studies
Ali, Sajjad; Jahangir, Muhammad; Zaidi, Asma; Hassan, Zia-ul; Li, Xiuhuan; Li, Pengfei; Inam u, llah; Riaz, Muhammad; Ali, Majid; Majid Bukhari, Syed; Zheng, Huaiji
Inorganic Chemistry Communications (2023111453 doi
 
Synthesis and characterization of some transition and inner transition mixed ligand complexes derived from Schiff base ligand and o-aminophenol
Khalil, Eman A. M.; Mohamed, Gehad G.
Inorganic Chemistry Communications (2023110825 doi
 
Photoresponsive CuS@Polyaniline nanocomposites: An excellent synthetic bactericide against several multidrug resistant pathogenic strains
shah, Basit Ali; Sardar, Asma; Peng, Weiliang; Din, Syed Taj Ud; Wasit, Syed Hamayoun; Li, Shaobo; Yuan, Bin
Inorganic Chemistry Frontiers (2023doi
 
Some of the organic ligand transition metal complexes can serve as potent α-glucosidase inhibitors: in-vitro, kinetics and in-silico studies
Bukhari, Syed Majid; Sarwar, Rizwana; Zaidi, Asma; Ali, Majid; Khan, Farhan A.; Farooq, Umar; Uddin, Jalal; Ibrar, Aliya; Khan, Ajmal; Al-Harrasi, Ahmed
Inorganic and Nano-Metal Chemistry (20231-8 doi
 
Novel ((E)-((2-hydroxynaphthalen-1-yl)methylidene)amino)urea ligand and its Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes: Synthesis, characterization, molecular docking, and anti-cancer activities
Al-Radadi, Najlaa S.; El-Gamil, Mohammed M.; Hussien, Mostafa A.; Salama, H. M.
Inorganic and Nano-Metal Chemistry (20231-13 doi
 
Anticancer activity and DNA-binding of di-o-chlorobenzyltin derivatives
Jiang, Wujiu; Tan, Yuxing; Xiao, Zhenxiu; Li, Ting; Fu, Weiwei
Inorganica Chimica Acta (2023121608 doi
 
Acalypha wilkesiana L
Oyebamiji, Abel Kolawole; Akintelu, Sunday Adewale; Ebenezer, Oluwakemi; Semire, Banjo; Babalola, Jonathan Oyebamiji
Intelligent Pharmacy (2023doi
 
Monotropein inhibits colitis associated cancer through VDR/JAK1/STAT1 regulation of macrophage polarization
Lu, Yingyu; Chen, Yonger; Li, Yuhua; Xu, Shuoxi; Lian, Dawei; Liang, Jian; Jiang, Dongxu; Chen, Shuxian; Hou, Shaozhen
International Immunopharmacology 124 (2023110838 doi
 
Acteoside ameliorates hepatic ischemia-reperfusion injury via reversing the senescent fate of liver sinusoidal endothelial cells and restoring compromised sinusoidal networks
Jia, Kexin; Zhang, Yinhao; Luo, Ranyi; Liu, Runping; Li, Yajing; Wu, Jianzhi; Xie, Kaihong; Liu, Jia; Li, Shuo; Zhou, Fei; Li, Xiaojiaoyang
International Journal of Biological Sciences 19 (15) (20234967-4988 doi
 
Novel cyclic undecapeptides immobilized on reduced graphene oxide surface for enhanced antibacterial properties
Farrag, H. N.; Zheng, A. L. T.; Sabidi, S.; Wu, Y.; Ikeno, S.; Maeda, T.; Andou, Y.; Kato, T.
International Journal of Environmental Science and Technology (2023doi
 
Experimental Design of D-α-tocopherol polyethylene glycol 1000 succinate Stabilized Bile Salt Based Nano-vesicles for Improved Cytotoxicity and Bioavailability of Colchicine Binding Site Inhibitor Candidates: In Vitro, In silico, and Pharmacokinetic Studies
Abo Elmaaty, Ayman; Al-Karmalawy, Ahmed A.; Nafie, Mohamed S.; Shamaa, Marium M.; Zaki, Islam; Alnajjar, Radwan; Zakaria, Mohamed Y.
International Journal of Pharmaceutics (2023122980 doi
 
Dual-targeting inhibition of TNFR1 for alleviating rheumatoid arthritis by a novel composite nucleic acid nanodrug
Wang, Xiaonan; Guo, Fanfan; Zhang, Yi; Wang, Ziyi; Wang, Jiaqi; Luo, Rongrong; Chu, Xiao; Zhao, Yongxing; Sun, Pengchao
International Journal of Pharmaceutics: X (2023100162 doi
 
Calcineurin and mTOR inhibitors in kidney transplantation: integrative metamodeling on transplant survival and kidney function
Khalid, Hina; Fareed, Muhammad Mazhar; Dandekar, Thomas; Shityakov, Sergey
International Urology and Nephrology (2023doi
 
Single-cell RNA-sequencing atlas reveals an FABP1-dependent immunosuppressive environment in hepatocellular carcinoma
Weiwei, Tang; Guangshun, Sun; Gu-Wei, Ji; Tingting, Feng; Qian, Zhang; Hengsong, Cao; Wenhao, Wu; Xiaoyi, Zhang; Chuan, Liu; Hanyuan, Liu; Tian, Huang; Li, Liu; Yongxiang, Xia; Xuehao, Wang
Journal for ImmunoTherapy of Cancer 11 (11) (2023e007030 doi
 
Eco-friendly UV-spectrophotometric methods employing magnetic nano-composite polymer for the extraction and analysis of sexual boosters in adulterated food products: Application of computer-aided design
Abdelshakour, Mohamed A.; Attala, Khaled; Elsonbaty, Ahmed; Abdel Salam, Randa A.; Hadad, Ghada M.; E Mostafa, Aziza; Eissa, Maya S.
Journal of AOAC INTERNATIONAL (2023qsad084 doi
 
Computer-aided design of an eco-friendly imprinted polymer decorated sensors augmented by self-validated ensemble modeling designs for the quantitation of drotaverine hydrochloride in dosage form and human plasma
Mostafa, Aziza E.; Eissa, Maya S.; Elsonbaty, Ahmed; Attala, Khaled; Abdel Salam, Randa A.; Hadad, Ghada M.; Abdelshakour, Mohamed A.
Journal of AOAC INTERNATIONAL (2023qsad049 doi
 
Attributes of Cyazofamid-Resistant Phytophthora litchii Mutants and Its Impact on Quality of Litchi Fruits
Gao, Xuheng; Li, Wenhao; Wang, Shuai; Xie, Bowen; Peng, Qin; Zhang, Can; Miao, Jianqiang; Dai, Tan; Liu, Xili
Journal of Agricultural and Food Chemistry (2023doi
 
Target-Based Design, Synthesis, and Biological Evaluation of Novel 1,2,4-Triazolone Derivatives as Potential nAChR Modulators
Lu, Xingxing; Xu, Huan; Zhang, Xiaoming; Sun, Tengda; Lin, Yufan; Li, Honghong; Li, Xuesheng; Zhang, Li; Duan, Hongxia; Yang, Xinling; Ling, Yun
Journal of Agricultural and Food Chemistry 71 (49) (202319333-19342 doi
 
Novel Antioxidant Peptides Derived from Feather Keratin Alleviate H2O2-Induced Oxidative Damage in HepG2 Cells via Keap1/Nrf2 Pathway
Pei, Xiao-Dong; He, Yi-Ning; Wu, Qing-Ling; Zhang, Yan-Mei; Li, Fan; Jiao, Dao-Quan; Liu, Xiao-Ling; Wang, Cheng-Hua
Journal of Agricultural and Food Chemistry (2023doi
 
Identification and Mechanism Elucidation of Anti-Inflammatory Peptides in Jinhua Ham: An Integrative In Silico and In Vitro Study
Dong, Xinran; Ma, Yunhao; Xie, Yong; Cui, Wei; Zhou, Hui; Zhou, Kai; Xu, Feiran; Xu, Baocai
Journal of Agricultural and Food Chemistry (2023doi
 
Construction and Catalytic Study of Affinity Peptide Orientation and Light Crosslinking Immobilized Sucrose Isomerase
Shi, Nian; Zheng, Mingqiang; Wu, Xinming; Chen, Ning; Jiang, Luying; Chang, Baogen; Lu, Fuping; Liu, Fufeng
Journal of Agricultural and Food Chemistry (2023doi
 
Discovery and Mode-of-Action Characterization of a New Class of Acetolactate Synthase-Inhibiting Herbicides
Takano, Hudson K.; Benko, Zoltan L.; Zielinski, Moriah M.; Hamza, Adel; Kalnmals, Christopher A.; Roth, Joshua J.; Bravo-Altamirano, Karla; Siddall, Thomas; Satchivi, Norbert; Church, Jeffrey B.; Riar, Dilpreet S.
Journal of Agricultural and Food Chemistry (2023doi
 
Design, Synthesis, and Bioassay for the Thiadiazole-Bridged Thioacetamide Compound as Cy-FBP/SBPase Inhibitors Based on Catalytic Mechanism Virtual Screening
Zuo, Lingzi; Huang, Shi; He, Yanlin; Zhang, Liexiong; Cheng, Guonian; Feng, Yu; Han, Qiang; Ge, Li; Feng, Lingling
Journal of Agricultural and Food Chemistry (2023doi
 
Design, Synthesis, and Fungicidal Activity against Rice Sheath Blight of Novel N-Acyl-1,2,3,4-tetrahydroquinoline Derivatives
Wu, Hongfei; Lu, Xingxing; Xu, Jingbo; Zhang, Xiaoming; Xu, Huan; Li, Zhinian; Hou, Chunqing; Yang, Xinling; Ling, Yun
Journal of Agricultural and Food Chemistry (2023doi
 
Design, Synthesis, and Biological Activity of Novel Benzo[d][1,3]dioxole-6-benzamide Derivatives: Multichitinase Inhibitors as Potential Insect Growth Regulator Candidates
Jin, Xiaoyu; Sun, Tengda; Guo, Bingbo; Cui, Jialin; Ling, Yun; Zhang, Li; Yang, Qing; Chen, Wei; Yang, Xinling
Journal of Agricultural and Food Chemistry (2023doi
 
Preparation, Purification, and Identification of Novel Feather Keratin-Derived Peptides with Antioxidative and Xanthine Oxidase Inhibitory Activities
Pei, Xiao-Dong; Li, Fan; Zhang, Yan-Mei; Huang, Xiao-Ni; Yu, Fu-Tian; Su, Lin-Ying; Liu, Xiao-Ling; Wang, Cheng-Hua
Journal of Agricultural and Food Chemistry (2023doi
 
Mode of Action of Novel Pyrazoloquinazoline on Diamondback Moth (Plutella xylostella) Ligand-Gated Chloride Channels
Li, Benjie; Yan, Ying; Yao, Guangkai; Zhang, Ling; Lin, Fei; Xu, Hanhong
Journal of Agricultural and Food Chemistry (2023doi
 
Discovery of Novel Isoxazoline Derivatives Containing Diaryl Ether against Fall Armyworms
Feng, Di; Wu, Shang; Jiang, Biaobiao; He, Siqi; Luo, Yuqin; Li, Fangyi; Song, Baoan; Song, Runjiang
Journal of Agricultural and Food Chemistry (2023doi
 
Design, Synthesis, and Insecticidal Activity of Novel Isoxazoline Diacylhydrazine Compounds as GABA Receptor Inhibitors
Li, Yahui; Zhang, Wenbo; Wu, Zengxue; Song, Baoan; Song, Runjiang
Journal of Agricultural and Food Chemistry (2023doi
 
Resistance Risk and Resistance-Related Point Mutations in Target Protein Cyt b of the Quinone Inside Inhibitor Amisulbrom in Phytophthora litchii
Gao, Xuheng; Yuan, Kang; Li, Xinyue; Liao, Shuailin; Peng, Qin; Miao, Jianqiang; Liu, Xili
Journal of Agricultural and Food Chemistry (2023doi
 
Discovery of Novel Isoxazoline Compounds that Incorporate a para-Diamide Moiety as Potential Insecticidal Agents against Fall Armyworm (Spodoptera frugiperda)
Jiang, Biaobiao; Li, Fangyi; Feng, Di; Wei, Wenchao; Luo, Yuqin; He, Siqi; Dong, Yawen; Hu, Deyu
Journal of Agricultural and Food Chemistry (2023doi
 
Application of Molecular Simulation Methods in Food Science: Status and Prospects
Yu, Yuandong; Xu, Shiqi; He, Ran; Liang, Guizhao
Journal of Agricultural and Food Chemistry (2023doi
 
Characterization of a Group of 2,3-Oxidosqualene Cyclase Genes Involved in the Biosynthesis of Diverse Triterpenoids of Perilla frutescens
Huang, Ruoshi; Wu, Duan; Ji, Zhongju; Fan, Baolian; She, Yaru; Zhang, Xiande; Duan, Lixin; Shen, Qi
Journal of Agricultural and Food Chemistry (2023doi
 
Design, Synthesis, and Insecticidal Activity of Novel Isoxazoline Compounds That Contain Meta-diamides against Fall Armyworm (Spodoptera frugiperda)
Jiang, Biaobiao; Feng, Di; Li, Fangyi; Luo, Yuqin; He, Siqi; Dong, Yawen; Hu, Deyu
Journal of Agricultural and Food Chemistry (2023doi
 
Odorant-Binding Protein HvarOBP5 in Ladybird Hippodamia variegata Regulates the Perception of Semiochemicals from Preys and Habitat Plants
Tang, Haoyu; Xie, Jiaoxin; Liu, Jingtao; Khashaveh, Adel; Liu, Xiaoxu; Yi, Chaoqun; Zhao, Danyang; He, Lin; Sun, Yang; Zhang, Yongjun
Journal of Agricultural and Food Chemistry (2023doi
 
Characterization of a novel carbapenem-hydrolysing β-lactamase OXA-1041 in Escherichia coli
Wu, Shikai; Feng, Yu; Yang, Yongqiang; Zhu, Kairong; Wang, Siyao; Wang, Xinyue; Li, Guo-Bo; Zong, Zhiyong
Journal of Antimicrobial Chemotherapy (2023dkad091 doi
 
Identification of potential biomarkers for melanoma cancer (black tumor) using bioinformatics strategy: a study based on GEO and SRA datasets
Almatrafi, Tahani Ahmad; Mohammedsaleh, Zuhair M.; Moawadh, Mamdoh S.; Bassfar, Zaid; Jalal, Mohammed M.; Badahdah, Fatima Ahmed; Alghamdi, Youssef S.; Almasoudi, Hassan Hussain; Hakami, Mohammed Ageeli; Binshaya, Abdulkarim S.; Almohaimeed, Hailah M.; Soliman, Mona H.
Journal of Applied Genetics (2023doi
 
Elucidation of the DNA-Binding Activity of VirF from Shigella flexneri for the icsA and rnaG Promoters and Characterization of the N-Terminal Domain To Identify Residues Crucial for Dimerization
Dow Garrett, T.; Young Anna, M.; Garcia George, A.
Journal of Bacteriology 0 (0) (2023e00015-23 doi
 
Lysophosphatidylglycerol (LPG) phospholipase D maintains membrane homeostasis in Staphylococcus aureus by converting LPG to lysophosphatidic acid
Subramanian, Chitra; Yun, Mi-Kyung; Frank, Matthew M.; Rock, Charles O.
Journal of Biological Chemistry (2023104863 doi
 
Oculocerebrorenal syndrome of Lowe (OCRL) controls leukemic T-cell survival by preventing excessive PI(4,5)P2 hydrolysis in the plasma membrane
Chen, Huanzhao; Lu, Chen; Tan, Yuhui; Weber-Boyvat, Marion; Zheng, Jie; Xu, Mengyang; Xiao, Jie; Liu, Shuang; Tang, Zhiquan; Lai, Chaofeng; Li, Mingchuan; Olkkonen, Vesa M.; Yan, Daoguang; Zhong, Wenbin
Journal of Biological Chemistry (2023104812 doi
 
Selective inhibitors of the PSEN1-gamma-secretase complex
Serneels, Lutgarde; Narlawar, Rajeshwar; Benito, Laura Perez; Municoy, Marti; Guallar, Victor; T’Syen, Dries; Dewilde, Maarten; Bischoff, François; Fraiponts, Erwin; Tresadern, Gary; Roevens, Peter W. M.; Gijsen, Harrie J. M.; De Strooper, Bart
Journal of Biological Chemistry (2023104794 doi
 
Mechanisms by Which Small Molecules of Diverse Chemotypes Arrest Sec14 Lipid Transfer Activity
Chen, Xiao-Ru; Poudel, Lokendra; Hong, Zebin; Johnen, Philipp; Katti, Sachin; Tripathi, Ashutosh; Nile, Aaron H.; Green, Savana M.; Khan, Danish; Schaaf, Gabriel; Bono, Fulvia; Bankaitis, Vytas A.; Igumenova, Tatyana I.
Journal of Biological Chemistry (2023102861 doi
 
Matrixed CDR-grafting: a neoclassical framework for antibody humanization and developability
Gupta, Pankaj; Horspool, Alexander M.; Trivedi, Goral; Moretti, Gina; Datar, Akshita; Huang, Zhong-Fu; Chiecko, Jeffrey; Kenny, Cynthia Hess; Marlow, Michael S.
Journal of Biological Chemistry (2023doi
 
Identification of potential inhibitors targeting Ebola virus VP35 protein: a computational strategy
Chen, Yan-kun; Gahtani, Reem M.; Al Shahrani, Mesfer; Hani, Umme; Alshabrmi, Fahad M.; Alam, Sarfaraz; Almohaimeed, Hailah M.; Basabrain, Ammar A.; Shahab, Muhammad; Xie, Meng-zhou
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla
Al Omar, Taghrid S; Rauf, Abdur; Rashid, Umer; Sarfaraz, Sehrish; Ayub, Khurshid; Hussain, Fahad; Almasoud, Najla; Al Omar, Abdulaziz S; Rehman, Gauhar; Ahmad, Zubair; Muhammad, Naveed; Ali Shah, Zafar
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
In silico screening of a series of 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines as potential selective inhibitors of the Janus kinase 3
Faris, Abdelmoujoud; Hadni, Hanine; Saleh, Basil A.; Khelfaoui, Hadjer; Harkati, Dalal; Ait Ahsaine, Hassan; Elhallaoui, Menana; El-Hiti, Gamal A.
Journal of Biomolecular Structure and Dynamics (20231-19 doi
 
Immunoinformatic-guided novel mRNA vaccine designing to elicit immunogenic responses against the endemic Monkeypox virus
Aiman, Sara; Ali, Yasir; Malik, Abdul; Alkholief, Musaed; Ahmad, Abbas; Akhtar, Suhail; Ali, Sajid; Khan, Asifullah; Li, Chunhua; Shams, Sulaiman
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
The anticancer and anti-inflammatory activity screening of pyridazinone-based analogs against human epidermoid skin cancer with detailed mechanistic analyses
Bershawy, Rana; Hafez, Hani S.; El-Sakka, Sahar S.; Hammad, Ali; Soliman, Mohammed H.
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
Identification of potential biological target for trypanocidal sesquiterpene lactones derivatives
Adessi, Tonino G.; Cantero, Jorge; Ballesteros-Casallas, Andrés; García, Manuela E.; Nicotra, Viviana E.; Paulino, Margot
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Structure-based virtual screening and molecular dynamics simulations for detecting novel candidates for allosteric inhibition of EGFRT790M
Çoban, Güneş
Journal of Biomolecular Structure and Dynamics (20231-27 doi
 
Investigations of p-tolyloxy-1,3,4-oxadiazole propionamides as soybean 15-lipoxygenase inhibitors in comforting with in vitro and in silico studies
Bashir, Bushra; Riaz, Naheed; Ejaz, Syeda Abida; Saleem, Muhammad; Iqbal, Ambar; Ashraf, Muhammad; Ejaz, Samina; Rehman, Aziz-ur; Aziz, Mubashir; Bhattarai, Keshab
Journal of Biomolecular Structure and Dynamics (20231-20 doi
 
Insight into crystal structures and identification of potential styrylthieno[2,3-b]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided modeling and simulation approach
El Bakri, Youness; Ahmad, Basharat; Saravanan, Kandasamy; Ahmad, Iqrar; Bakhite, Etify A.; Younis, Osama; Al-Waleedy, Safiyyah A. H.; Ibrahim, Omaima F.; Nafady, Ayman; Mague, Joel T.; Mohamed, Shaaban K.
Journal of Biomolecular Structure and Dynamics (20231-19 doi
 
Design and synthesis of new heterocyclic compounds containing 5-[(1H-1,2,4-triazol-1-yl)methyl]-3H-1,2,4-triazole-3-thione structure as potent hEGFR inhibitors
Kolcuoglu, Yakup; Bekircan, Olcay; Fazli, Hilal; Sahin, Emine; Ture, Aslı; Akdemir, Atilla; Hamarat Sanlier, Senay
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
A high-throughput molecular dynamics screening (HTMDS) approach to the design of novel cyclopeptide inhibitors of ATAD2B based on the non-canonical combinatorial library
Chen, Zhidong; Li, Yongxiao; Wang, Xinpei; Qiu, Xiaohui; Wang, Chenglin; Wang, Zhe; Chen, Xu; Wang, Junqing
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment
Basharat, Zarrin; Alghamdi, Youssef Saeed; Mashraqi, Mutaib M.; Makkawi, Mohammed; Alasmari, Sultan; Alshamrani, Saleh
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Functional analysis, virtual screening, and molecular dynamics revealed potential novel drug targets and their inhibitors against cardiovascular disease in human
Chen, Xiaoyang; Yang, Lijuan; Aslam, Muhammad Farhan; Tao, Jing; Zhang, Xueqin; Ren, Peng; Wang, Yong; Chao, Peng
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
Evaluation of phytochemicals from Thymus serpyllum as potential drug candidates to manage oxidative stress in transition dairy cows
Azhar, Jahanzaib; Nadeem, Asif; Javed, Maryam; Ahmad, Hafiz Ishfaq; Hassan, Faiz-ul; Shah, Faisal Sheraz
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
Epigenetic target identification strategy based on multi-feature learning
Chen, Lingfeng; Gu, Rui; Li, Yuanyuan; Liu, Haichun; Han, Weijie; Yan, Yingchao; Chen, Yadong; Zhang, Yanmin; Jiang, Yulei
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
In-silico guided design, screening, and molecular dynamic simulation studies for the identification of potential SARS-CoV-2 main protease inhibitors for the targeted treatment of COVID-19
Gutti, Gopichand; He, Yiran; Coldren, William H.; Lalisse, Remy F.; Border, Sarah E.; Hadad, Christopher M.; McElroy, Craig A.; Ekici, Özlem Doğan
Journal of Biomolecular Structure and Dynamics (20231-18 doi
 
Artificial intelligence based de-novo design for novel Plasmodium falciparum plasmepsin (PM) X inhibitors
Charles, Ssemuyiga; Mahapatra, Rajani Kanta
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
Identification of novel small molecule inhibitors for solute carrier SGLT1; a computational exploration
Haider, Sajjad; Mushtaq, Mamona; Nur-e-Alam, Mohammad; Ahmed, Aftab; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Identification of potential anti-hyperglycemic compounds in Cordyceps militaris ethyl acetate extract: in vitro and in silico studies
Bui, Thanh Q.; Dat, Ton That Huu; Quy, Phan Tu; Hai, Nguyen Thi Thanh; Thai, Nguyen Minh; Phu, Nguyen Vinh; Tuan, Le Van; Huynh, Lam K.; Li, Mai Suan; Nhung, Nguyen Thi Ai
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
Identification of phytochemicals as putative ligands for the targeted modulation of peroxisome proliferator‐activated receptor α (PPARα) in animals
Hassan, Faiz-ul; Rehman, M. Saif-ur; Javed, Maryam; Ahmad, Khalil; Fatima, Israr; Safdar, Muhammad; Ashraf, Noman; Nadeem, Asif
Journal of Biomolecular Structure and Dynamics (20231-12 doi
 
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
Aboelnga, Mohamed M.; Gauld, James W.
Journal of Biomolecular Structure and Dynamics (20231-9 doi
 
In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones
Hassan, Sangar Ali; Aziz, Dara Muhammed; Abdullah, Media Noori; Bhat, Ajmal R.; Dongre, Rajendra S.; Hadda, Taibi Ben; Almalki, Faisal A.; Kawsar, Sarkar M. A.; Rahiman, Aziz Kalilur; Ahmed, Sumeer; Abdellattif, Magda H.; Berredjem, Malika; Sheikh, S. A.; Jamalis, Joazaizulfazli
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
Pan-genome mediated therapeutic target mining in Kingella kingae and inhibition assessment using traditional Chinese medicinal compounds: an informatics approach
Basharat, Zarrin; Meshal, Alotaibi
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Identification of IL-2 inducible tyrosine kinase inhibitors by quantum mechanics and ligand based virtual screening approaches
Khan, Alamgir; Zia, Komal; Khan, Salman Ali; Khalid, Asaad; Abdalla, Ashraf N.; Bibi, Marium; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Pangenome profiling of novel drug target against vancomycin-resistant Enterococcus faecium
Khan, Kanwal; Jalal, Khurshid; Uddin, Reaz
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Network pharmacology-based screening of active constituents of Avicennia marina and their clinical biochemistry related mechanism against breast cancer
Alshehri, Faez Falah; Alshehri, Zafer Saad
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
A novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular docking and orbital analyses
Khayat, Maan T.; Ahmed, Hany E. A.; Omar, Abdelsattar M.; Muhammad, Yosra A.; Mohammad, Khadijah A.; Malebari, Azizah M.; Khayyat, Ahdab N.; Halawa, Ahmed H.; Abulkhair, Hamada S.; Al-Karmalawy, Ahmed A.; Almaghrabi, Mohammed; Alharbi, Majed; Aljahdali, Anfal S.; El-Agrody, Ahmed M.
Journal of Biomolecular Structure and Dynamics (20231-19 doi
 
Investigating the role of Sterol C24-Methyl transferase mutation on drug resistance in leishmaniasis and identifying potential inhibitors
Khan, Huma; Waqas, Muhammad; Khurshid, Beenish; Ullah, Nazif; Khalid, Asaad; Abdalla, Ashraf N.; Alamri, Mubarak A.; Wadood, Abdul
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
An integrated computational approach to infer therapeutic targets from Campylobacter concisus and peptidomimetic based inhibition of its pyrimidine metabolism pathway
Khan, Kanwal; Jalal, Khurshid; Alam, Yasir; Alotaibi, Ghallab; Al Mouslem, Abdulaziz; Uddin, Reaz; Hassan, Syed Shah; Basharat, Zarrin
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Synthesis, characterization, anticancer activity and molecular docking of metal complexes bearing a new Schiff base ligand
Alorini, Thamer; Al-Hakimi, Ahmed N.; Daoud, Ismail; Alminderej, Fahad; Albadri, Abuzar E. A. E.; Aroua, Lotfi
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
Conformational perturbation of SARS-CoV-2 spike protein using N-acetyl cysteine: an exploration of probable mechanism of action to combat COVID-19
Debnath, Utsab; Mitra, Amrita; Dewaker, Varun; Prabhakar, Yenamandra S.; Tadala, Raghu; Krishnan, Kiran; Wagh, Padmakar; Velusamy, Umashankar; Baliyan, Aastha; Kurpad, Anura V.; Bhattacharyya, Parthasarathi; Mandal, Amit Kumar
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Introducing of novel class of pyrano[2,3-c]pyrazole-5-carbonitrile analogs with potent antimicrobial activity, DNA gyrase inhibition, and prominent pharmacokinetic and CNS toxicity profiles supported by molecular dynamic simulation
Almaghrabi, Mohammed; Musa, Arafa; Aljohani, Ahmed K. B.; Ahmed, Hany E. A.; Alsulaimany, Marwa; Miski, Samar F.; Mostafa, Ehab M.; Hussein, Shaimaa; Parambi, Della Grace Thomas; Ghoneim, Mohammed M.; Elgammal, Walid E.; Halawa, Ahmed H.; Hammad, Ali; El-Agrody, Ahmed M.
Journal of Biomolecular Structure and Dynamics (20231-18 doi
 
Substrate-like novel inhibitors of prolyl specific oligo peptidase for neurodegenerative disorders
Khan, Majid; Halim, Sobia Ahsan; Waqas, Muhammad; Golmohammadi, Farhad; Balalaie, Saeed; Csuk, Rene; Uddin, Jalal; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20231-19 doi
 
Identification of potent EGFR-TKD inhibitors from NPACT database through combined computational approaches
Mir, Showkat Ahmad; Muhammad, Auwal; Padhiary, Archana; Ekka, Nirius Jenen; Baitharu, Iswar; Naik, Pradeep Kumar; Nayak, Binata
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F
Nisar, Haseeb; Attique, Syed Awais; Javaid, Anum; Ain, Qurat Ul; Butt, Fatima; Zaid, Muhammad; Shahid, Samiah; Hassan Nasir, Muhammad; Sadaf, Saima
Journal of Biomolecular Structure and Dynamics (20231-12 doi
 
In silico study to recognize novel angiotensin-converting-enzyme-I inhibitors by 2D-QSAR and constraint-based molecular simulations
Shah, Sapan; Chaple, Dinesh; Masand, Vijay H.; Zaki, Magdi E. A.; Al-Hussain, Sami A.; Shah, Ashish; Arora, Sumit; Jawarkar, Rahul; Tauqeer, Mohammad
Journal of Biomolecular Structure and Dynamics (20231-20 doi
 
Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics
Zubair, Muhammad; Khalil, Sidra; Rasul, Ijaz; Nadeem, Habibullah; Noor, Fatima; Ahmad, Sajjad; Alrumaihi, Faris; Allemailem, Khaled S.; Almatroudi, Ahmad; Alshehri, Faez Falah; Alshehri, Zafer Saad
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
Bioinformatics and systems biology analysis revealed PMID26394986-Compound-10 as potential repurposable drug against covid-19
Nisar, Haseeb; Wajid, Bilal; Anwar, Faria; Ahmad, Ashfaq; Javaid, Anum; Attique, Syed Awais; Nisar, Wardah; Saeed, Amir; Shahid, Samiah; Sadaf, Saima
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Sirtuin 1 inhibition: a promising avenue to suppress cancer progression through small inhibitors design
Ullah, Atta; Waqas, Muhammad; Halim, Sobia Ahsan; Daud, Muhammad; Jan, Afnan; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
Fourteen immunomodulatory alkaloids and two prenylated phenylpropanoids with dual therapeutic approach for COVID-19: molecular docking and dynamics studies
Omar, Rowida; Abd El-Salam, Mohamed; Elsbaey, Marwa; Hassan, Madiha
Journal of Biomolecular Structure and Dynamics (20231-18 doi
 
In silico identification of novel heterocyclic compounds combats Alzheimer’s disease through inhibition of butyrylcholinesterase enzymatic activity
Nguyen, Hai Duc
Journal of Biomolecular Structure and Dynamics (20231-21 doi
 
Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in vitro evaluation
Mitra, Rangan; Kumar, Sandeep; Ayyannan, Senthil Raja
Journal of Biomolecular Structure and Dynamics (20231-20 doi
 
An exploration of binding of Hesperidin, Rutin, and Thymoquinone to acetylcholinesterase enzyme using multi-level computational approaches
Mir, Showkat Ahmad; Nayak, Binata; Khan, Andleeb; Khan, Mohammad Imran; Eldakhakhny, Basmah M.; Arif, Deema O.
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
In silico and in vitro investigation of dual targeting Prima-1MET as precision therapeutic against lungs cancer
Meher, Rajesh Kumar; Mir, Showkat Ahmad; Anisetti, Siva Shanker
Journal of Biomolecular Structure and Dynamics (20231-16 doi
 
Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis
Shahab, Muhammad; Danial, Muhammad; Duan, Xiuyuan; Khan, Taimur; Liang, Chaoqun; Gao, Hanzi; Chen, Meiyu; Wang, Daixi; Zheng, Guojun
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
Comparison of the ligand binding site of C1 domains: a molecular dynamics simulation study of the C1 domain–phorbol 13-acetate–membrane system
You, Youngki; Mathukumali, Kavya; Das, Joydip
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Discovery of AcrAB-TolC pump inhibitors: Virtual screening and molecular dynamics simulation approach
Phan, Thien-Vy; Nguyen, Vu-Thuy-Vy; Nguyen, Cao-Hoang-Hao; Vu, Thanh-Thao; Tran, Thanh-Dao; Le, Minh-Tri; Trinh, Dieu-Thuong Thi; Tran, Viet-Hung; Thai, Khac-Minh
Journal of Biomolecular Structure and Dynamics (20231-18 doi
 
Discovering potential stabilizers for KRAS22RT G-quadruplex DNA: an alternative next generation approach to treat pancreatic cancer
Yousaf, Maha; Fatima, Dua; Amin, Javaria; Noureen, Aqsa; Fatmi, Muhammad Qaiser
Journal of Biomolecular Structure and Dynamics (20231-12 doi
 
Urease inhibitory potential of pyridine-containing triazolothiadiazole and triazolothiadiazine scaffolds for the treatment of ulceration and kidney stone: in vitro screening, kinetics mechanism, and in silico computational analysis
Ullah, Saeed; Halim, Sobia Ahsan; Ibrar, Aliya; Khan, Imtiaz; Ataya, Farid Shokry; Fouad, Dalia; Batiha, Gaber El-Saber; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20231-10 doi
 
In silico analysis of the interaction of de novo peptides derived from Salvia hispanica with anticancer targets
Quintal Bojórquez, Nidia del Carmen; Morales Mendoza, Luis Fernando; Hidalgo-Figueroa, Sergio; Hernández Álvarez, Alan Javier; Segura Campos, Maira Rubi
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
Phytochemicals-based β-amyloid cleaving enzyme-1 and MAO-B inhibitors for the treatment of Alzheimer’s disease: molecular simulations-based predictions
Mahnashi, Mater H.; Ayaz, Muhammad; Ghufran, Mehreen; Almazni, Ibrahim Abdullah; Alqahtani, Omaish; Alyami, Bandar A.; Alqahtani, Yahya S.; Khan, Haider Ali; Sadiq, Abdul; Waqas, Muhammad
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
Discovering phenoxy acetohydrazide derivatives as urease inhibitors and molecular docking studies
Taha, Muhammad; Rahim, Fazal; Uddin, Imad; Amir, Mohd; Iqbal, Naveed; Wadood, Abdul; Khan, Khalid Mohammed; Uddin, Nizam; Rehman, Ashfaq Ur; Farooq, Rai Khalid
Journal of Biomolecular Structure and Dynamics (20231-10 doi
 
Structure-based small inhibitors search combined with molecular dynamics driven energies for human programmed cell death-1 (PD-1) protein
Waqas, Muhammad; Halim, Sobia Ahsan; Alsalman, Alhasan; Khan, Ajmal; Elkord, Eyad; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
Synthesis, spectroscopic analysis, DFT, docking, MD and antioxidant activity of tetrahydrocurcumin
Qiu, Yingqi; Wang, Yuanmeng; Lu, Jiahao; Zhu, Qinghua; Jia, Li; Lei, Fuhou; Shen, Liqun; Jiang, Lihe; Wu, Aiqun
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
Identification of lead compound screened from the natural products atlas to treat renal inflammasomes using molecular docking and dynamics simulation
Ullah, Shahid; Rahman, Wajeeha; Ullah, Farhan; Ullah, Anees; Jehan, Riffat; Iqbal, Muhammad Nasir; Ali, Iqra; Tianshun, Gao
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Free energy landscape and thermodynamics properties of novel mutations in PncA of pyrazinamide resistance isolates of Mycobacterium tuberculosis
Tahir Khan, Muhammad; Dumont, Elise; Chaudhry, Aijaz Rasool; Wei, Dong-Qing
Journal of Biomolecular Structure and Dynamics (20231-12 doi
 
A molecular dynamics simulations analysis of repurposing drugs for COVID-19 using bioinformatics methods
Ullah, Shahid; Rahman, Wajeeha; Ullah, Farhan; Ullah, Anees; Jehan, Riffat; Iqbal, Muhammad Nasir; Irfan, Muhammad
Journal of Biomolecular Structure and Dynamics (20231-10 doi
 
Structural and dynamics insights into the GBA variants associated with Parkinson’s disease
Mahmood, Arif; Samad, Abdus; Bano, Shazia; Umair, Muhammad; Ajmal, Amar; Ilyas, Iqra; Shah, Abid Ali; Li, Ping; Hu, Junjian
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
In silico approach to identify novel allosteric intracellular antagonist for blocking the interleukin-8/CXCR2 receptor signaling pathway
Tran, Thi-Thuy-Nga; Tran, Que-Huong; Duong, Cuong Quoc; Nguyen, Quoc-Thai; Tran, Van-Thanh; Le, Minh-Tri; Tran, Viet-Hung; Thai, Khac-Minh
Journal of Biomolecular Structure and Dynamics (20231-14 doi
 
Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis
Sun, Lili; Wang, Zixiao; Yang, Zhigang; Liu, XiuJuan; Dong, Haiyan
Journal of Biomolecular Structure and Dynamics (20231-15 doi
 
Unraveling the mechanisms of Cefoxitin resistance in methicillin-resistant Staphylococcus aureus (MRSA): structural and molecular simulation-based insights
M Alshabrmi, Fahad; Alatawi, Eid A.
Journal of Biomolecular Structure and Dynamics (20231-11 doi
 
Targeting Olokizumab-Interleukin 6 interaction interface to discover novel IL-6 inhibitors
Tran, Que-Huong; Cao, Hoang-Nhi; Nguyen, Dac-Nhan; Tran, Thi-Thuy-Nga; Le, Minh-Tri; Nguyen, Quoc-Thai; Tran, Van-Thanh; Tran, Viet-Hung; Thai, Khac-Minh
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies
Moussaoui, Mohamed; Baassi, Mouna; Baammi, Soukayna; Soufi, Hatim; Salah, Mohammed; Daoud, Rachid; El Allali, Achraf; Belghiti, M. E.; Belaaouad, Said
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
Computational assessment and in vitro test of phytochemicals of Usnea aciculifera as potential inhibitors of Escherichia coli efflux pump AcrB
Phan, Thien-Vy; Tuong, Lam-Truong; Nguyen, Vu-Thuy-Vy; Vo, Cam-Van T.; Tran, Thanh-Dao; Le, Minh-Tri; Nguyen, Bao Gia Dang; Tran, Van-Thanh; Vu, Thanh-Thao; Thai, Khac-Minh
Journal of Biomolecular Structure and Dynamics (20231-13 doi
 
Design and synthesis of 2-amino-4,6-diarylpyrimidine derivatives as potent α-glucosidase and α-amylase inhibitors: structure–activity relationship, in vitro, QSAR, molecular docking, MD simulations and drug-likeness studies
Mughal, Ehsan Ullah; Amjid, Samreen; Sadiq, Amina; Naeem, Nafeesa; Nazir, Yasir; Alrafai, H. A.; Hassan, Abeer A.; Al-Nami, Samar Y.; Abdel Hafez, Amal A.; Ali Shah, Syed Wadood; Ghias, Mehreen
Journal of Biomolecular Structure and Dynamics (20231-17 doi
 
In-Situ Synchrotron Imaging, Experimental, and Computational Investigations on the Efficiency of Trametes versicolor Laccase on Detoxification of P-Cresyl Sulfate (PCS) Protein Bound Uremic Toxin (PBUT)
Sadaati, Shaghayegh; Daneshamouz, Sana; Bahig, Jumanah; Shoker, Ahmed; Abdelrasoul, Amira
Journal of Biotechnology (2023doi
 
Network pharmacology and molecular docking analysis on potential molecular targets and mechanism of action of BRAF inhibitors for application in wound healing
Karhana, Sonali; Dabral, Swarna; Garg, Aakriti; Bano, Aysha; Agarwal, Nidhi; Khan, Mohd Ashif
Journal of Cellular Biochemistry n/a (n/a) (2023doi
 
Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir
Alcantara, Juan; Chiu, Kelley; Bickel, John D.; Rizzo, Robert C.; Simmerling, Carlos
Journal of Chemical Theory and Computation (2023doi
 
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
Tsai, Hsu-Chun; Lee, Tai-Sung; Ganguly, Abir; Giese, Timothy J.; Ebert, Maximilian Ccjc; Labute, Paul; Merz, Kenneth M., Jr.; York, Darrin M.
Journal of Chemical Theory and Computation (2023doi
 
Impact of structural similarity on the accuracy of retention time prediction
Szucs, Roman; Brown, Roland; Brunelli, Claudio; Hradski, Jasna; Masár, Marián
Journal of Chromatography A (2023464317 doi
 
Natural Compound Isoliensinine Inhibits Stress-Induced Hair Greying by Blocking β2-Adrenoceptor
Yan, Lingchen; Li, Miaomiao; Zhu, Meidi; Sun, Ruishuang; Gao, Ying; Zhao, Xiaojing; Ling, Yuanqiang; Xu, Xuejuan; Chu, Weiwei; Wang, Xusheng
Journal of Clinical Pharmacy and Therapeutics 2023 (20237238029 doi
 
New Hybrid Material’s Structure, Electric-Dielectric Properties, Spectroscopic Analysis, DNA Interactions, and Antibacterial Application of Bis-(5-nitrobenzimidzolium) Tetrachlorozincate Monohydrate
Alotaibi, Abdullah A.; Hermi, Sabrine; Perveen, Fouzia; Othmani, Abdelhak; Hassan, Hamdy A.; Kaminsky, Werner; Nasr, Cherif Ben; Mrad, Mohamed Habib
Journal of Cluster Science (2023doi
 
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol–water partition coefficient (logP) for druglike molecules using MM-PBSA method
Sun, Yuchen; Hou, Tingjun; He, Xibing; Man, Viet Hoang; Wang, Junmei
Journal of Computational Chemistry n/a (n/a) (2023doi
 
Synthesis, equilibrium, DFT, and docking studies of a homopiperazine complex with dibutyltin(IV)
Khalaf-Alla, Perihan A.; Shoukry, Mohamed M.; Shehata, Mohamed R.; Abdel Wahab, Amira M.; Van Eldik, Rudi
Journal of Coordination Chemistry (20231-16 doi
 
Creation of cytochrome P450 catalysis depending on a non-natural cofactor for fatty acid hydroxylation
Li, Qing; Guo, Xiaojia; Wang, Xueying; Wang, Junting; Wan, Li; Xue, Haizhao; Zhao, Zongbao K.
Journal of Energy Chemistry (2023doi
 
Novel benzo chromene derivatives: design, synthesis, molecular docking, cell cycle arrest, and apoptosis induction in human acute myeloid leukemia HL-60 cells
Abd El-Hameed, Rania H.; Mohamed, Mosaad S.; Awad, Samir M.; Hassan, Bardes B.; Khodair, Marwa Abd El-Fattah; Mansour, Yara E.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023405-422 doi
 
Recruitment of hexahydroquinoline as anticancer scaffold targeting inhibition of wild and mutants EGFR (EGFR, EGFR, and EGFR)
Abo Al-Hamd, Mahmoud G.; Tawfik, Haytham O.; Abdullah, Omeima; Yamaguchi, Koki; Sugiura, Masaharu; Mehany, Ahmed B. M.; El-Hamamsy, Mervat H.; El-Moselhy, Tarek F.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232241674 doi
 
Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N-(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies
Al-Karmalawy, Ahmed A.; El-Gamil, Dalia S.; El-Shesheny, Rabeh; Sharaky, Marwa; Alnajjar, Radwan; Kutkat, Omnia; Moatasim, Yassmin; Elagawany, Mohamed; Al-Rashood, Sara T.; Binjubair, Faizah A.; Eldehna, Wagdy M.; Noreddin, Ayman M.; Zakaria, Mohamed Y.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232202357 doi
 
Design, synthesis and cytotoxic evaluation of novel bis-thiazole derivatives as preferential Pim1 kinase inhibitors with in vivo and in silico study
Al-Sanea, Mohammad M.; Nasr, Tamer M.; Bondock, Samir; Gawish, Aya Y.; Mohamed, Nada M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232166936 doi
 
Novel piperine-carboximidamide hybrids: design, synthesis, and antiproliferative activity via a multi-targeted inhibitory pathway
Al-Wahaibi, Lamya H.; Mahmoud, Mohamed A.; Mostafa, Yaser A.; Raslan, Ali E.; Youssif, Bahaa G. M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023376-386 doi
 
Design, synthesis, apoptotic, and antiproliferative effects of 5-chloro-3- (2-methoxyvinyl)-indole-2-carboxamides and pyrido[3,4-b]indol-1-ones as potent EGFRWT/EGFRT790M inhibitors
Al-Wahaibi, Lamya H.; Mohammed, Anber F.; Abdel Rahman, Fatema El-Zahraa S.; Abdelrahman, Mostafa H.; Gu, Xuyuan; Trembleau, Laurent; Youssif, Bahaa G. M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232218602 doi
 
New spiro-indeno[1,2-b]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights
Barakat, Assem; Alshahrani, Saeed; Al-Majid, Abdullah Mohammed; Alamary, Abdullah Saleh; Haukka, Matti; Abu-Serie, Marwa M.; Domingo, Luis R.; Ashraf, Sajda; Ul-Haq, Zaheer; Nafie, Mohamed S.; Teleb, Mohamed
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232281260 doi
 
Novel pyrimidine Schiff bases and their selenium-containing nanoparticles as dual inhibitors of CDK1 and tubulin polymerase: design, synthesis, anti-proliferative evaluation, and molecular modelling
El-Kalyoubi, Samar; El-Sebaey, Samiha A.; El-Sayed, Ahmed A.; Abdelhamid, Moustafa S.; Agili, Fatimah; Elfeky, Sherin M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232232125 doi
 
Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors
El-Kalyoubi, Samar; El-Sebaey, Samiha A.; Rashad, A. M.; Al-Ghulikah, Hanan A.; Ghorab, Mostafa M.; Elfeky, Sherin M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232198163 doi
 
Discovery of new pyridine-quinoline hybrids as competitive and non-competitive PIM-1 kinase inhibitors with apoptosis induction and caspase 3/7 activation capabilities
El-Miligy, Mostafa M. M.; Abdelaziz, Marwa E.; Fahmy, Salwa M.; Ibrahim, Tamer M.; Abu-Serie, Marwa M.; Mahran, Mona A.; Hazzaa, Aly A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232152810 doi
 
Design, synthesis, docking, and anticancer evaluations of new thiazolo[3,2-a] pyrimidines as topoisomerase II inhibitors
El-Zoghbi, Mona S.; El-Sebaey, Samiha A.; Al-Ghulikah, Hanan A.; Sobh, Eman A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232175209 doi
 
New 1,2,3-triazole/1,2,4-triazole hybrids linked to oxime moiety as nitric oxide donor selective COX-2, aromatase, B-RAFV600E and EGFR inhibitors celecoxib analogs: design, synthesis, anti-inflammatory/anti-proliferative activities, apoptosis and molecular modeling study
Fadaly, Wael A. A.; Nemr, Mohamed T. M.; Zidan, Taha H.; Mohamed, Fatma E. A.; Abdelhakeem, Marwa M.; Abu Jayab, Nour N.; Omar, Hany A.; Abdellatif, Khaled R. A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232290461 doi
 
New pyrazolyl-thiazolidinone/thiazole derivatives as celecoxib/dasatinib analogues with selective COX-2, HER-2 and EGFR inhibitory effects: design, synthesis, anti-inflammatory/anti-proliferative activities, apoptosis, molecular modelling and ADME studies
Fadaly, Wael A. A.; Zidan, Taha H.; Kahk, Nesma M.; Mohamed, Fatma E. A.; Abdelhakeem, Marwa M.; Khalil, Rehab G.; Nemr, Mohamed T. M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232281262 doi
 
Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies
Farouk, Faten; Elmaaty, Ayman Abo; Elkamhawy, Ahmed; Tawfik, Haytham O.; Alnajjar, Radwan; Abourehab, Mohammed A. S.; Saleh, Mohamed A.; Eldehna, Wagdy M.; Al‐Karmalawy, Ahmed A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232171029 doi
 
Novel benzothiazole derivatives as multitargeted-directed ligands for the treatment of Alzheimer’s disease
Hafez, Donia E.; Dubiel, Mariam; La Spada, Gabriella; Catto, Marco; Reiner-Link, David; Syu, Yu-Ting; Abdel-Halim, Mohammad; Hwang, Tsong-Long; Stark, Holger; Abadi, Ashraf H.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232175821 doi
 
Novel N-Arylmethyl-aniline/chalcone hybrids as potential VEGFR inhibitors: synthesis, biological evaluations, and molecular dynamic simulations
Haffez, Hesham; Elsayed, Nosaiba A.; Ahmed, Marwa F.; Fatahala, Samar S.; Khaleel, Eman F.; Badi, Rehab Mustafa; Elkaeed, Eslam B.; El Hassab, Mahmoud A.; Hammad, Sherif F.; Eldehna, Wagdy M.; Masurier, Nicolas; El-Haggar, Radwan
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232278022 doi
 
Discovery of pyrimidine-tethered benzothiazole derivatives as novel anti-tubercular agents towards multi- and extensively drug resistant Mycobacterium tuberculosis
Hemeda, Loah R.; El Hassab, Mahmoud A.; Abdelgawad, Mohamed A.; Khaleel, Eman F.; Abdel-Aziz, Marwa M.; Binjubair, Faizah A.; Al-Rashood, Sara T.; Eldehna, Wagdy M.; El-Ashrey, Mohamed K.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232250575 doi
 
Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies
Hu, Chunfang; Guo, Ting; Zou, Yunting; Gao, Junyi; Gao, Yi; Niu, Miaomiao; Xia, Yang; Shen, Xiaozhou; Li, Jindong
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232212327 doi
 
Discovery of novel enasidenib analogues targeting inhibition of mutant isocitrate dehydrogenase 2 as antileukaemic agents
Khalil, Ahmed F.; El-Moselhy, Tarek F.; El-Bastawissy, Eman A.; Abdelhady, Rasha; Younis, Nancy S.; El-Hamamsy, Mervat H.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232157411 doi
 
Triple targeting of mutant EGFRL858R/T790M, COX-2, and 15-LOX: design and synthesis of novel quinazolinone tethered phenyl urea derivatives for anti-inflammatory and anticancer evaluation
Kothayer, Hend; Rezq, Samar; Abdelkhalek, Ahmed S.; Romero, Damian G.; Elbaramawi, Samar S.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232199166 doi
 
Discovery and biological evaluation of novel CARM1/HDAC2 dual-targeting inhibitors with anti-prostate cancer agents
Liang, Sudong; Geng, Yifei; Niu, Miao-Miao; Zhang, Yan; He, Weiping; Li, Jindong; Yang, Li; Xu, Zhen
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232241118 doi
 
Novel topoisomerase II/EGFR dual inhibitors: design, synthesis and docking studies of naphtho[2′,3′:4,5]thiazolo[3,2-a]pyrimidine hybrids as potential anticancer agents with apoptosis inducing activity
Mourad, Mai A. E.; Abo Elmaaty, Ayman; Zaki, Islam; Mourad, Ahmed A. E.; Hofni, Amal; Khodir, Ahmed E.; Aboubakr, Esam M.; Elkamhawy, Ahmed; Roh, Eun Joo; Al-Karmalawy, Ahmed A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232205043 doi
 
Synthesis, kinetic studies and in-silico investigations of novel quinolinyl-iminothiazolines as alkaline phosphatase inhibitors
Mustafa, Muhammad Naeem; Channar, Pervaiz Ali; Sarfraz, Muhammad; Saeed, Aamer; Ejaz, Syeda Abida; Aziz, Mubashir; Alasmary, Fatmah Ali; Alsoqair, Hanadi Yaqob; Raza, Hussain; Kim, Song Ja; Hamad, Asad
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232163394 doi
 
Novel N-methylsulfonyl-indole derivatives: biological activity and COX-2/5-LOX inhibitory effect with improved gastro protective profile and reduced cardio vascular risks
Philoppes, John N.; Abdelgawad, Mohamed A.; Abourehab, Mohammed A. S.; Sebak, Mohamed; A. Darwish, Mostafa; Lamie, Phoebe F.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023246-266 doi
 
Design, synthesis, and biological investigation of selective human carbonic anhydrase II, IX, and XII inhibitors using 7-aryl/heteroaryl triazolopyrimidines bearing a sulfanilamide scaffold
Romagnoli, Romeo; De Ventura, Tiziano; Manfredini, Stefano; Baldini, Erika; Supuran, Claudiu T.; Nocentini, Alessio; Brancale, Andrea; Bortolozzi, Roberta; Manfreda, Lorenzo; Viola, Giampietro
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232270180 doi
 
Design, biological evaluation, and molecular modelling insights of cupressic acid derivatives as promising anti-inflammatory agents
Soliman, Amal F.; Elimam, Diaaeldin M.; El-Senduny, Fardous F.; Alossaimi, Manal A.; Alamri, Mubarak; Abdel Bar, Fatma M.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232187327 doi
 
Development of new TAK-285 derivatives as potent EGFR/HER2 inhibitors possessing antiproliferative effects against 22RV1 and PC3 prostate carcinoma cell lines
Son, Seohyun; Elkamhawy, Ahmed; Gul, Anam Rana; Al‐Karmalawy, Ahmed A.; Alnajjar, Radwan; Abdeen, Ahmed; Ibrahim, Samah F.; Alshammari, Saud O.; Alshammari, Qamar A.; Choi, Won Jun; Park, Tae Jung; Lee, Kyeong
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232202358 doi
 
Lavandula angustifolia mill. (Lamiaceae) ethanol extract and its main constituents as promising agents for the treatment of metabolic disorders: chemical profile, in vitro biological studies, and molecular docking
Tundis, Rosa; Grande, Fedora; Occhiuzzi, Maria A.; Sicari, Vincenzo; Loizzo, Monica R.; Cappello, Anna R.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232269481 doi
 
Investigation of the enantioselectivity of acetylcholinesterase and butyrylcholinesterase upon inhibition by tacrine-iminosugar heterodimers
Vaaland, I. Caroline; López, Óscar; Puerta, Adrián; Fernandes, Miguel X.; Padrón, José M.; Fernández-Bolaños, José G.; Sydnes, Magne O.; Lindbäck, Emil
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023349-360 doi
 
Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation
Xu, Yonghua; Zou, Yunting; Zhou, Shasha; Niu, Miao-Miao; Zhang, Yan; Li, Jindong; Xu, Zhen; Yang, Li
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (20232220558 doi
 
Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings
Dong, Jie; Varbanov, Mihayl; Philippot, Stéphanie; Vreken, Fanny; Zeng, Wen-bin; Blay, Vincent
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (202324-35 doi
 
Towards safer anti-inflammatory therapy: synthesis of new thymol–pyrazole hybrids as dual COX-2/5-LOX inhibitors
El-Miligy, Mostafa M. M.; Al-Kubeisi, Ahmed K.; Bekhit, Mohamed G.; El-Zemity, Saad R.; Nassra, Rasha A.; Hazzaa, Aly A.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023294-308 doi
 
Design and synthesis of some new benzoylthioureido benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors
Oudah, Khulood H.; Mahmoud, Walaa R.; Awadallah, Fadi M.; Taher, Azza T.; Abbas, Safinaz E. S.; Allam, Heba Abdelrasheed; Vullo, Daniela; Supuran, Claudiu T.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (202312-23 doi
 
Design, synthesis and antitumor evaluation of novel pyrazolo[3,4-d]pyrimidines incorporating different amino acid conjugates as potential DHFR inhibitors
Salem, Ibrahim M.; Mostafa, Samia M.; Salama, Ismail; El-Sabbagh, Osama I.; Hegazy, Wael A. H.; Ibrahim, Tarek S.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023203-215 doi
 
Design, synthesis, and biological evaluation of novel ciprofloxacin derivatives as potential anticancer agents targeting topoisomerase II enzyme
Swedan, Hadeer K.; Kassab, Asmaa E.; Gedawy, Ehab M.; Elmeligie, Salwa E.
Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1) (2023118-137 doi
 
Veronica linariifolia subsp. dilatata ameliorates LPS-induced acute lung injury by attenuating endothelial cell barrier dysfunction via EGFR/Akt/ZO-1 pathway
Wu, Huayan; Wu, Longlong; Yu, Wenchao; Gu, Chenming; Li, Yiming; Chen, Kaixian; Zhang, Liuqiang; Qian, Fei
Journal of Ethnopharmacology (2023117545 doi
 
Bushen-Yizhi formula exerts neuroprotective effect via inhibiting excessive mitophagy in rats with chronic cerebral hypoperfusion
Xiao, Qiao; Liu, Huina; Yang, Chao; Chen, Yi; Huang, Yueyue; Xiao, Xiaoxia; Pan, Yaru; He, Jinyang; Du, Qun; Wang, Qi; Zhang, Yifan
Journal of Ethnopharmacology (2023116326 doi
 
Evaluation of acute oral toxicity, anti-diabetic and antioxidant effects of Aloe vera flowers extract
Elkomy, Nesreen M. I. M.; El-Shaibany, Amina; Elnagar, Gehad M.; Abdelkhalek, Ahmed S.; Al-Mahbashi, Hassan; Elaasser, Mahmoud M.; Raweh, Salwa M.; Aldiyarbi, Maha A.; Raslan, Ali E.
Journal of Ethnopharmacology (2023116310 doi
 
In vitro, in vivo and in silico evaluation of analgesic, anti-inflammatory, and anti-pyretic activity of salicylate rich fraction from Gaultheria trichophylla Royle (Ericaceae)
Alam, Fiaz; Hanif, Muhammad; Rahman, Asad ur; Ali, Sayyad; Jan, Saeed
Journal of Ethnopharmacology 301 (2023115828 doi
 
Integrative analysis of bulk and single-cell gene expression profiles to identify tumor-associated macrophage-derived CCL18 as a therapeutic target of esophageal squamous cell carcinoma
Sui, Xinghua; Chen, Chunxia; Zhou, Xiuman; Wen, Xueyan; Shi, Chao; Chen, Guanyu; Liu, Juan; He, Zhuoying; Yao, Yongjie; Li, Yin; Gao, Yanfeng
Journal of Experimental & Clinical Cancer Research 42 (1) (202351 doi
 
Porphyrins Embedded in Translucent Polymeric Substrates: Fluorescence Preservation and Molecular Docking Studies
González-Santiago, Berenice; Vicente-Escobar, Jonathan Osiris; de la Luz-Tlapaya, Verónica; García-Gutiérrez, Ponciano; García-Sánchez, Miguel Ángel
Journal of Fluorescence (2023doi
 
Coriander essential oil attenuates dexamethasone-induced acute liver injury through potentiating Nrf2/HO-1 and ameliorating apoptotic signaling
Mahmoud, Mona F.; Ali, Noura; Mahdi, Ismail; Mouhtady, Omar; Mostafa, Islam; El-Shazly, Assem M.; Abdelfattah, Mohamed A. O.; Hasan, Rehab A.; Sobeh, Mansour
Journal of Functional Foods 103 (2023105484 doi
 
FolE gene expression for folic acid productivity from optimized and characterized probiotic Lactobacillus delbrueckii
Khedr, Mohamed; Youssef, Fady Sayed; El-kattan, Noura; Abozahra, Mahmoud S.; Selim, Mohammed N.; Yousef, Abdullah; Khalil, Kamal M. A.; Mekky, Alsayed E.
Journal of Genetic Engineering and Biotechnology 21 (1) (2023169 doi
 
Phenolic acids in Panax ginseng inhibit melanin production through bidirectional regulation of melanin synthase transcription via different signaling pathways
Liu, Jianzeng; Xu, Xiaohao; Zhou, Jingyuan; Sun, Guang; Li, Zhenzhuo; Zhai, Lu; Wang, Jing; Ma, Rui; Zhao, Daqing; Jiang, Rui; Sun, Liwei
Journal of Ginseng Research (2023doi
 
Synthesis and Molecular Docking Study of α-aminophosphonates as Potential Multi-Targeting Antibacterial Agents
Neiber, Rana R.; Samak, Nadia A.; Xing, Jianmin; Elmongy, Elshaymaa I.; Galhoum, Ahmed A.; El-sayed, Ibrahim Tantawy; Guibal, Eric; Xin, Jiayu; Lu, Xingmei
Journal of Hazardous Materials (2023133203 doi
 
Implementing comprehensive machine learning models of multispecies toxicity assessment to improve regulation of organic compounds
He, Ying; Liu, Guohong; Hu, Song; Wang, Xiaohong; Jia, Jianbo; Zhou, Hongyu; Yan, Xiliang
Journal of Hazardous Materials 458 (2023131942 doi
 
Microbial electron flow promotes naphthalene degradation in anaerobic digestion in the presence of nitrate electron acceptor: focus on electron flow regulation and microbial interaction succession
Yao, Yilin; Wei, Yanhao; Li, Jingyi; Han, Ruotong; Jing, Chuanyong; Liu, Rutao; Niu, Qigui
Journal of Hazardous Materials (2023132293 doi
 
Identifying non-nucleoside inhibitors of RNA-dependent RNA-polymerase of SARS-CoV-2 through per-residue energy decomposition-based pharmacophore modeling, molecular docking, and molecular dynamics simulation
Aziz, Shahkaar; Waqas, Muhammad; Mohanta, Tapan Kumar; Halim, Sobia Ahsan; Iqbal, Aqib; Ali, Amjad; Khalid, Asaad; Abdalla, Ashraf N.; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Infection and Public Health 16 (4) (2023501-519 doi
 
Exploring the impact of mutation and post-translational modification on α-Synuclein: Insights from molecular dynamics simulations with and without copper
Savva, Loizos; Platts, James A.
Journal of Inorganic Biochemistry 249 (2023112395 doi
 
Multifunctional metallochaperone modifications for targeting subsite cavities in mutant p53-Y220C
Miller, Jessica J.; Kwan, Kalvin; Blanchet, Anaïs; Orvain, Christophe; Mellitzer, Georg; Smith, Jason; Lento, Cristina; Nouchikian, Lucienne; Omoregbee-Leichnitz, Sabrina; Sabatou, Marie; Wilson, Derek; Gaiddon, Christian; Storr, Tim
Journal of Inorganic Biochemistry (2023112164 doi
 
How Cu(II) binding affects structure and dynamics of α-synuclein revealed by molecular dynamics simulations
Savva, Loizos; Platts, James A.
Journal of Inorganic Biochemistry 239 (2023112068 doi
 
Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate
Gatfaoui, Sofian; Issaoui, Noureddine; Kazachenko, Aleksandr S.; Al-Dossary, Omar M.; Roisnel, Thierry; Marouani, Houda
Journal of King Saud University (2023102758 doi
 
In vitro Leishmanicidal potential and silico study of flavonoids isolated from Pistacia integerrima Stew ex Brandis
Rauf, Abdur; Naz, Saima; Muhammad, Naveed; Wadood, Abdul; Khan, Adnan; Alsahammari, Abdulrahman; Alharbi, Metab; Jeandet, Philippe
Journal of King Saud University (2023102572 doi
 
Inhibition of SARS-CoV2 viral infection with natural antiviral plants constituents: an in-silico approach
Das, Kuntal; Das, Paramita; Almuqbil, Mansour; Mohammed Basheeruddin Asdaq, Syed; K, Nikhil; K, Preethi; Angelinkiruba, A.; Fawzan Alomar, Nasser; Al harbi, Rawabi M.; Al Abdullah, Walaa A.; Alshehri, Sami M.; Laghabi, Yahya A.; Alsaegh, Ahmed R.; Mohzari, Yahya; Alshehri, Sultan; Abdulaziz Mannasaheb, Basheerahmed; Imam Rabbani, Syed
Journal of King Saud University (2023102534 doi
 
Berberine Loaded Thermosensitive Lipid Nanoparticles: In Vitro Characterization, In Silico Study, and In Vivo Anti-arthritic Effect
Gad, Heba A.; Abbas, Haidy; El Sayed, Nesrine S.; Khattab, Mohamed A.; El Hassab, Mahmoud A.; Mansour, Mai
Journal of Liposome Research (20231-44 doi
 
Investigation of enhanced third-order optical nonlinearity in novel coenzyme A capped silver nanoparticles
Kurdekar, Aditya Dileep; Chettri, Prajal; Kurnoothala, Rajasimha; Manohar, Chelli Sai; Srivastava, Shailesh; Vishnubhatla, Krishna Chaitanya
Journal of Materials Chemistry C (2023doi
 
Discovery of the covalent SARS-CoV-2 Mpro inhibitors from antiviral herbs via integrating target-based high-throughput screening and chemoproteomic approaches
Zhang, Ya-Ni; Zhu, Guang-Hao; Liu, Wei; Chen, Xi-Xiang; Xie, Yuan-Yuan; Xu, Jian-Rong; Jiang, Mei-Fang; Zhuang, Xiao-Yu; Zhang, Wei-Dong; Chen, Hong-Zhuan; Ge, Guang-Bo
Journal of Medical Virology 95 (11) (2023e29208 doi
 
Association of anti-viral drugs and their possible mechanisms with DRESS syndrome using data mining algorithms
Sharma, Akash; Roy, Sweta; Sharma, Ruchika; Kumar, Anoop
Journal of Medical Virology n/a (n/a) (2023doi
 
Theoretical investigations of pharmacological activities and solvent effect on structural and nonlinear optical properties of new methyl (E)-3-(2,3,4-trimethoxybenzylidene)dithiocarbazate
Mahmud, Abdullah Al; Monirul Islam, Md; Mohon Shek, Md; Chanmiya Sheikh, Md; Miyatake, Ryuta
Journal of Molecular Liquids (2023123830 doi
 
Interaction of anti-inflammatory drug nimesulide with ionic and non-ionic surfactant micelles: Insights from spectral and bioinformatics approach
Enache, Mirela; Andriesei, Bianca Mihaela; Oancea, Alexandra; Udrea, Ana-Maria; Raducan, Adina; Oancea, Petruta; Avram, Speranța
Journal of Molecular Liquids 392 (2023123511 doi
 
Molecular toxicity of Cr(III) and Cr(VI) to defensive protein lysozyme and their differential mechanisms
Tian, Guang; Li, Xiangxiang; He, Falin; Guo, Shuqi; Wang, Yaoyue; Li, Yuze; Zong, Wansong; Liu, Rutao
Journal of Molecular Liquids 390 (2023123151 doi
 
Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) chelates: DFT calculations, molecular docking and biological applications
Helaly, Abdellatif A.; El-Bindary, Ashraf A.; Elsayed, Shadia A.
Journal of Molecular Liquids (2023122831 doi
 
Synthesis of some new nanoparticles mixed metal complexes of febuxostat in presence of 2,2′-bipyridine: Characterization, DFT, antioxidant and molecular docking activities
Magdy Abbass, Leila; Atia Sadeek, Sadeek; Abd El-Raouf Aziz, Maged; Abd-allah Zordok, Wael; Saeed El-Attar, Mohamed
Journal of Molecular Liquids (2023122460 doi
 
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease
Firdoos, Sundas; Dai, Rongji; Tahir, Rana Adnan; Khan, Zahid Younas; Li, Hui; Zhang, Jun; Ni, Junjun; Quan, Zhenzhen; Qing, Hong
Journal of Molecular Modeling 29 (7) (2023209 doi
 
Fungal Duel between Penicillium brasilianum and Aspergillus nomius Results in Dual Induction of Miktospiromide A and Kitrinomycin A
Cowled, Michael S.; Kalaitzis, John A.; Crombie, Andrew; Chen, Rachel; Sbaraini, Nicolau; Lacey, Ernest; Piggott, Andrew M.
Journal of Natural Products (2023doi
 
Discovery of neo-Clerodane Diterpenoids from Ajuga campylantha as Neuroprotective Agents against Ferroptosis and Neuroinflammation
Peng, Xing; Tan, Qingyun; Zhang, Zhikang; Wu, Deyin; Xu, Jun; Zhou, Huihao; Gu, Qiong
Journal of Natural Products (2023doi
 
Licochalcone A Derivatives as Selective Dipeptidyl Peptidase 4 Inhibitors with Anti-Inflammatory Effects
Li, Ci-Qin; Shi, Jin-Hui; Mu, Jie; Wang, An-Qi; Zou, Li-Wei; Ge, Guang-Bo
Journal of Natural Products (2023doi
 
Purpurascenines A–C, Azepino-Indole Alkaloids from Cortinarius purpurascens: Isolation, Biosynthesis, and Activity Studies on the 5-HT2A Receptor
Lam, Yen T. H.; Hoppe, Jana; Dang, Quang N.; Porzel, Andrea; Soboleva, Alena; Brandt, Wolfgang; Rennert, Robert; Hussain, Hidayat; Davari, Mehdi D.; Wessjohann, Ludger; Arnold, Norbert
Journal of Natural Products (2023doi
 
Reactivity of the Iboga Skeleton: Oxidation Study of Ibogaine and Voacangine
González, Bruno; Veiga, Nicolás; Hernández, Gonzalo; Seoane, Gustavo; Carrera, Ignacio
Journal of Natural Products (2023doi
 
Fatty Acid Conjugated Chalcones as Tubulin Polymerization Inhibitors: Design, Synthesis, QSAR, and Apoptotic and Antiproliferative Activity
Mohamed, Samia M.; Abou-Ghadir, Ola M. Fahmy; El-Mokhtar, Mohamed A.; Aboraia, Ahmed S.; Abdel−Aal, Abu-Baker M.
Journal of Natural Products (2023doi
 
Altersteroids A–D, 9,11-Secosteroid-Derived γ-Lactones from an Alternaria sp
Fu, Peinan; Zhang, Yang; Wang, Chenyin; Si, Shuyi; Liu, Xingzhong; Che, Yongsheng
Journal of Natural Products (2023doi
 
Synthesis, Characterization, and Biological Activity of Six Di-p-chlorobenzyltin Complexes Derived from ONO Tridentate Ligands
Tan, Yuxing; Qin, Qiqi; Li, Aodian; Fu, Weiwei; Jiang, Wujiu
Journal of Organometallic Chemistry 1002 (2023122905 doi
 
Altered synaptic currents, mitophagy, mitochondrial dynamics in Alzheimer's disease models and therapeutic potential of Dengzhan Shengmai Capsules intervention
Zhao, Binbin; Wei, Dongfeng; Long, Qinghua; Chen, Qingjie; Wang, Fushun; Chen, Linlin; Li, Zefei; Li, Tong; Ma, Tao; Liu, Wei; Wang, Linshuang; Yang, Caishui; Zhang, Xiaxia; Wang, Ping; Zhang, Zhanjun
Journal of Pharmaceutical Analysis (2023doi
 
A Quality by Design Paradigm for Albumin-Based Nanoparticles: Formulation Optimization and Enhancement of the Antitumor Activity
Dawoud, Marwa H. S.; Abdel-Daim, Amira; Nour, Mai S.; Sweed, Nabila M.
Journal of Pharmaceutical Innovation (2023doi
 
The Development of a Novel Aflibercept Formulation for Ocular Delivery
Floyd, J. Alaina; Gillespie, Alison J.; Nightlinger, Nancy S.; Siska, Christine; Kerwin, Bruce A.
Journal of Pharmaceutical Sciences (2023doi
 
Studying Intermolecular Interactions in an Antibody-Drug Conjugate through Chemical Screening and Computational Modeling
Ebrahimi, Sasha B.; Hong, Xuan; Ludlow, James; Doucet, Dany; Thirumangalathu, Renuka
Journal of Pharmaceutical Sciences (2023doi
 
Electrochemical detection of genetic damage caused by the interaction of novel bifunctional anthraquinone-temozolomide antitumor hybrids with DNA modified electrode
Li, Tong; Guo, Fei-Fei; Mu, Xi-Ping; Sun, Ping; Zhang, Xue; Xu, Zhi-Hao; Yu, Ri-Lei; Xia, Ya-Mu; Gao, Wei-Wei
Journal of Pharmaceutical and Biomedical Analysis 231 (2023115410 doi
 
UPLC-Q TOF-MS-Based metabolomics and anti-myocardial ischemia activity of Dioscoreae Nipponicae Rhizoma from different geographical origins
Yang, Xiao-fang; Miao, Yu; Yang, Da-wei; Kong, Ren; Yuan, Bo; Quan, Jian-ye; Bu, Wei
Journal of Pharmaceutical and Biomedical Analysis (2023115551 doi
 
Development of a robust HTRF assay with USP7 full length protein expressed in E. coli prokaryotic system for the identification of USP7 inhibitors
Song, Yihui; Wang, Shu; Zhao, Min; Yu, Bin
Journal of Pharmaceutical and Biomedical Analysis 227 (2023115305 doi
 
Sanggenon G, a Diels-Alder Adduct Screened from Mori Cortex, Attenuated Irinotecan-induced Late-onset Diarrhea in Mice via a Dual Inhibition Mechanism
Ru, Y. A. N.; Panpan, Wang; Zhiqiang, Chen; Rongrong, Wu; Yifei, Jia
Journal of Pharmacology and Experimental Therapeutics 385 (S3) (2023240 doi
 
New CYP51-genotypes in Phakopsora pachyrhizi have different effects on DMI sensitivity
Stilgenbauer, Sarah; Simões, Kelly; Craig, Ian R.; Brahm, Lutz; Steiner, Ulrike; Stammler, Gerd
Journal of Plant Diseases and Protection (2023doi
 
Phytoconstituents of Butterbur (P. japonicus), their metabolic pathway and ability to modulate bone morphogenic protein (BMP) signaling
Belal, Amany; Ibrahim, Mona H.; Mahdi, Wael A.; Alshehri, Sultan; Ebrahim, Hasnaa Ali; Ghoneim, Mohammed M.; El-Sherbiny, Mohamed; Mehany, Ahmed B. M.; Ghamry, Heba I.
Journal of Plant Interactions 18 (1) (20232181415 doi
 
Design and bioactivity of Eudragit® encapsulated pH-Sensitive enteric/gastric soluble fluorescent agent
Lian, Guangchang; Hu, Kaibo; Zhou, Meng; Liu, Ying; Jin, Guofan
Journal of Polymer Research 30 (3) (2023105 doi
 
Synthesis, characterization, DNA binding, DFT, anticancer, antibacterial, and the effect of gamma irradiation of novel Co(II), Ag (I), and Cd (II) complexes with hydrazone derivatives
Abdalla, Ehab M.; Al-Sulami, Ahlam I.; Aly, Samar A.; Abd-Allah, M. T.; Nasr, Ghada M.; Albohy, Salwa A. H.; Hosny, Shimaa
Journal of Saudi Chemical Society 27 (6) (2023101770 doi
 
Novel pyrrolo[2,3-d]pyridine derivatives as multi-kinase inhibitors with VEGFR2 selectivity
Alotaibi, AbdulAziz A.; Asiri, Hanadi H.; F. M. Motiur Rahman, A.; Alanazi, Mohammed M.
Journal of Saudi Chemical Society (2023101712 doi
 
New Task-Specific Ionic Liquids as Bifunctional Organocatalysts; Synthesis, Characterization, and Computational Insights
Nisar, Muhammad; Yasmeen Gondal, Humaira; Munir, Shanza; Maqsood Cheema, Zain; Alhussain, Sami A.; E. A. Zaki, Magdi
Journal of Saudi Chemical Society (2023101687 doi
 
In vitro evaluation of novel mefenamic acid derivatives as potential α-glucosidase and urease inhibitors: Design, synthesis, in silico and cytotoxic studies
Daud, Saima; Abid, Obaid-ur-Rahman; Rehman, Wajid; Niaz, Maryam; Sardar, Asma; Rasheed, Liaqat; Niaz, Basit; Shah, Basit Ali; Alotaibi, Hadil Faris; Obaidullah, Ahmad J.; Alanazi, Mohammed M.
Journal of Saudi Chemical Society 27 (4) (2023101680 doi
 
Synthesis, characterization, biological applications, and molecular docking studies of amino-phenol-derived mixed-ligand complexes with Fe(III), Cr(III), and La)III) ions
Al-Resayes, Saud I.; Laria, Fatima Y.; Miloud, Miloud M.; El-ajaily, Marei M.; El-Barasi, Najla M.; Sarangi, Ashish K.; Verma, Sarika; Azam, Mohammad; Seidel, Veronique; Mohapatra, Ranjan K.
Journal of Saudi Chemical Society (2023101622 doi
 
Synthesis, anticancer activity, and molecular docking of new pyrazolo[1,5-a]pyrimidine derivatives
Hossan, Aisha; Alrefaei, Abdulmajeed F.; Katouah, Hanadi A.; Bayazeed, Abrar; Asghar, Basim H.; Shaaban, Fathy; El-Metwaly, Nashwa M.
Journal of Saudi Chemical Society (2023101599 doi
 
The affinity of histamine to serum albumin: Capillary electrophoresis-frontal analysis and in-silico molecular docking approaches
Kalaycıoğlu, Zeynep
Journal of Separation Science n/a (n/a) (20232300391 doi
 
Valuation of environmental influence of recently invented high-performance liquid chromatographic method for hypoglycemic mixtures of gliflozins and metformin in the presence of melamine impurities: Application of molecular modeling simulation approach
Fawzy, Michael Gamal; Said, Mohamed A.
Journal of Separation Science n/a (n/a) (20232300267 doi
 
An efficient high-speed counter-current chromatography method for the preparative separation of sesquiterpenoids from the rhizomes of Cyperus rotundus L. combined with evaluation of the anti-inflammation activity in vitro and molecular docking
Pan, Shaobin; Zhang, Zhe; Feng, Qixiang; Zhao, Jin; Aziz, Shahid; Dou, Liwen; Li, Jing; Huang, Luyao; Yan, Huijiao; Wang, Xiao; Li, Jia; Wang, Daijie
Journal of Separation Science n/a (n/a) (20232300042 doi
 
Design of new captopril mimics as promising ACE inhibitors: ADME, pharmacophore, molecular docking and dynamics simulation with MM-PBSA and PCA calculations
Belal, Amany; Elanany, Mohamed A.; Al-Karmalawy, Ahmed A.; Elkamhawy, Ahmed; Abourehab, Mohammed A. S.; Ghamry, Heba I.; Mehany, Ahmed B. M.
Journal of Taibah University for Science 17 (1) (20232210348 doi
 
Synthesis, molecular modelling and biological evaluation of new 4-aminothiophene and thienopyrimidine compounds
Hossan, Aisha; Alsahag, Mansoor; Alisaac, Ali; Bamaga, Majid A.; Alalawy, Adel I.; El-Metwaly, Nashwa M.
Journal of Taibah University for Science 17 (1) (20232164993 doi
 
Miniaturized Chip Integrated Ecological Sensor for the Quantitation of Milnacipran Hydrochloride in the Presence of Its Impurities in Dosage Form and Human Plasma
Mostafa, Aziza E.; Elsonbaty, Ahmed; Attala, Khaled; Abdelshakour, Mohamed A.; Abdel Salam, Randa A.; Hadad, Ghada M.; EIssa, Maya S.
Journal of The Electrochemical Society (2023doi
 
Green Assay of Tolmetin Sodium Using Solid Contact Potentiometric Sensor Doped with Ionophore and Supported with Docking Study: Application to Human Plasma and Pharmaceutical Formulations
Mahrous, Manal; Mokhtar, Mabrouk; Ahmed, Habib; Ezzat, Draz Mohammed
Journal of The Electrochemical Society (2023doi
 
Thermal characterization, polymorphism, and stability evaluation of Se-NSAID derivatives with potent anticancer activity
Ramos-Inza, Sandra; Almagro, Eneko; Font, María; Encío, Ignacio; Plano, Daniel; Sanmartín, Carmen; Sirera, Rafael; Lizarraga, Elena
Journal of Thermal Analysis and Calorimetry (2023doi
 
New insights into the binding of PF4 to long heparin oligosaccharides in ultra-large complexes using mass spectrometry
Shi, Deling; Zhao, Huimin; Bu, Changkai; Fraser, Keith; Wang, Haoran; Dordick, Jonathan S.; Linhardt, Robert J.; Zhang, Fuming; Shi, Feng; Chi, Lianli
Journal of Thrombosis and Haemostasis (2023doi
 
Structural characterization of M8C10, a neutralizing antibody targeting a highly conserved prefusion-specific epitope on the metapneumovirus fusion trimerization interface
Xiao, Xiao; Wen, Zhiyun; Chen, Qing; Shipman Jennifer, M.; Kostas, James; Reid John, C.; Warren, Christopher; Tang, Aimin; Luo, Bin; O’Donnell, Gregory; Fridman, Arthur; Chen, Zhifeng; Vora Kalpit, A.; Zhang, Lan; Su, Hua-Poo; Eddins Michael, J.
Journal of Virology 0 (0) (2023e01052-23 doi
 
Hydrodynamic Control of Alzheimer Aβ Fibrillation with Glucosaminic Acid Containing Click-Cyclized β-Bodies
Zhang, Yuan; Borch, Line A.; Fischer, Niklas H.; Meldal, Morten
Journal of the American Chemical Society (2023doi
 
Peptide-Based Coacervate Protocells with Cytoprotective Metal–Phenolic Network Membranes
Jiang, Linli; Zeng, Yiwei; Li, Hui; Lin, Zhixing; Liu, Hai; Richardson, Joseph J.; Gao, Zhanshan; Wu, Dongdong; Liu, Lei; Caruso, Frank; Zhou, Jiajing
Journal of the American Chemical Society (2023doi
 
Engineering C–C Bond Cleavage Activity into a P450 Monooxygenase Enzyme
Miller, Justin C.; Lee, Joel H. Z.; McLean, Mark A.; Chao, Rebecca R.; Stone, Isobella S. J.; Pukala, Tara L.; Bruning, John B.; De Voss, James J.; Schuler, Mary A.; Sligar, Stephen G.; Bell, Stephen G.
Journal of the American Chemical Society (2023doi
 
Genome-Wide Association Analysis of Protein-Coding Variants in IgA Nephropathy
Li, Ming; Wang, Yan-Na; Wang, Ling; Meah, Wee-Yang; Shi, Dian-Chun; Heng, Khai-Koon; Wang, Li; Khor, Chiea-Chuen; Bei, Jin-Xin; Cheng, Ching-Yu; Aung, Tin; Liao, Yun-Hua; Chen, Qin-Kai; Gu, Jie-Ruo; Kong, Yao-Zhong; Lee, Jimmy; Chong, Siow-Ann; Subramaniam, Mythily; Foo, Jia-Nee; Cai, Feng-Tao; Jiang, Geng-Ru; Xu, Gang; Wan, Jian-Xin; Chen, Meng-Hua; Yin, Pei-Ran; Dong, Xiu-Qing; Feng, Shao-Zhen; Tang, Xue-Qing; Zhong, Zhong; Tan, Eng-King; Chen, Nan; Zhang, Hong; Liu, Zhi-Hong; Tai, E. Shyong; Liu, Jian-Jun; Yu, Xue-Qing
Journal of the American Society of Nephrology (2023doi
 
In vitro synergistic effect of hesperidin and doxorubicin downregulates epithelial-mesenchymal transition in highly metastatic breast cancer cells
Amalina, Nur Dina; Salsabila, Irfani Aura; Zulfin, Ummi Maryam; Jenie, Riris Istighfari; Meiyanto, Edy
Journal of the Egyptian National Cancer Institute 35 (1) (20236 doi
 
In-silico profiling, design, molecular docking computation, and drug kinetic model evaluation of novel curcumin derivatives as potential anticancer agents
Jibrin, Anne; Uzairu, Adamu; Shallangwa, Gideon Adamu; Abechi, Stephen Eyije; Umar, Abdullahi Bello
Journal of the Indian Chemical Society 100 (4) (2023100979 doi
 
Computational investigation into Nirematrelvir/Ritonavir synergetic efficiency compared with some approved antiviral drugs targeting main protease (Mpro) SARS-CoV-2 Omicron variant
Makhloufi, A.; Ghemit, R.; El Kolli, M.; Baitiche, M.
Journal of the Indian Chemical Society (2023100891 doi
 
Computational investigation into Nirematrelvir/Ritonavir synergetic efficiency compared with some approved antiviral drugs targeting main protease (Mpro) SARS-CoV-2 Omicron variant
Makhloufi, A.; Ghemit, R.; El Kolli, M.; Baitiche, M.
Journal of the Indian Chemical Society (2023100891 doi
 
Synthesis, antimicrobial activity, theoretical investigation, and electrochemical studies of cellulosic metal complexes
Fahim, Asmaa M.; Hasanin, Mohamed; Habib, I. H. I.; El-Attar, Rehab O.; Dacrory, Sawsan
Journal of the Iranian Chemical Society (2023doi
 
Vetting of new N-furfurylated p-chlorophenyl-1,2,4-triazole acetamides as lipoxygenase inhibitors assisted with in vitro and in silico studies
Riaz, Naheed; Yasin, Muhammad; Ashraf, Muhammad; Saleem, Muhammad; Bashir, Bushra; Iqbal, Ambar; Aziz ur, Rehman; Ejaz, Syeda Abida; Ejaz, Samina; Mahmood, Hafiz Mohammad Kashif; Bhattarai, Keshab
Journal of the Iranian Chemical Society (2023doi
 
Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase’s and monoamine oxidases: novel target for the treatment of Alzheimer’s disease
Ejaz, Syeda Abida; Aziz, Mubashir; Fayyaz, Ammara; Wani, Tanveer A.; Zargar, Seema
Journal of the Serbian Chemical Society (2023doi
 
Renin and renin blockade have no role in complement activity
Zhang, Yuzhou; Martin, Bertha; Spies, M. Ashley; Roberts, Sarah M.; Nott, Joel; Goodfellow, Renee X.; Nelson, Angela F. M.; Blain, Samantha J.; Redondo, Elena; Nester, Carla M.; Smith, Richard J. H.
Kidney International (2023doi
 
Shear emulsification condition strategy impact high internal phase Pickering emulsions stabilized by coconut globulin-tannic acid: Structure of protein at the oil-water interface
Chen, Yang; Chen, Yile; Jiang, Lianzhou; Yang, Zihan; Fang, Yajing; Zhang, Weimin
LWT (2023115283 doi
 
Molecular Docking and Simulation Binding Analysis of Boeravinone B with Caspase-3 and EGFR of Hepatocellular Carcinoma
Krishnamoorthy, Posa Praveen Kumar; Balaraman, Devi Ashwini; Priyadharshini, Annadurai; Shanmugam, Abirama Sundari Dharani; Muthukumaran, Sivanandham; Kesavamurthy, Amrutha; Revanasiddappa, Diddige Prasanna
Letters in Drug Design & Discovery 20 (2) (2023238-244 doi
 
DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulations of Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist
Qiu, Yingqi; Lai, Wuji; Feng, Yu; Zhu, Qinghua; Wang, Yuanmeng; Jiang, Lihe; Lei, Fuhou; Shen, Liqun; Wu, Aiqun
Letters in Organic Chemistry 20 (7) (2023678-687 doi
 
Significance of Molecular Docking in Developing Potent Antimicrobial 1,3,4-Thiadiazole Derivatives
Kaur, Parminder; Arora, Vimal
Letters in Organic Chemistry 20 (5) (2023423-437 doi
 
Morin suppresses mTORc1/IRE-1α/JNK and IP3R-VDAC-1 pathways: Crucial mechanisms in apoptosis and mitophagy inhibition in experimental Huntington's disease, supported by in silico molecular docking simulations
El-Emam, Mohamed A.; Sheta, Eman; El-Abhar, Hanan S.; Abdallah, Dalaal M.; El Kerdawy, Ahmed M.; Eldehna, Wagdy M.; Gowayed, Mennatallah A.
Life Sciences (2023122362 doi
 
2-Pentadecyl-2-oxazoline inhibits lipopolysaccharide-induced microglia activation interfering with TLR4 signaling
Facci, Laura; Bolego, Chiara; Chemello, Chiara; Yasser, Reem; Fusco, Mariella; Barbierato, Massimo; Giusti, Pietro; Moro, Stefano; Zusso, Morena
Life Sciences 335 (2023122242 doi
 
The combined effect of zinc oxide nanoparticles and milrinone on acute renal ischemia/reperfusion injury in rats: Potential underlying mechanisms
Embaby, Eman M.; Saleh, Rasha M.; Marghani, Basma H.; Barakat, Nashwa; Awadin, Walaa; Elshal, Mohamed F.; Ali, Islam S.; Abu-Heakal, Nabil
Life Sciences (2023121435 doi
 
Naringin protects mice from D-galactose-induced lung aging and mitochondrial dysfunction: Implication of SIRT1 pathways
Salama, Abeer A. A.; Yassen, Noha N.; Mansour, Heba M.
Life Sciences (2023121471 doi
 
Metformin ameliorates doxorubicin induced cardiotoxicity targeting HMGB1/TLR4/NLRP3 signaling pathway in mice
Alzokaky, Amany A.; Al-Karmalawy, Ahmed A.; Saleh, Mohamed A.; Abdo, Walied; Farage, Amira E.; Belal, Amany; Abourehab, Mohammed A. S.; Antar, Samar A.
Life Sciences (2023121390 doi
 
Microplastics in canned, salt-dried, and instant sea cucumbers sold for human consumption
Mohsen, Mohamed; Lin, Chenggang; Abdalla, Mohnad; Liu, Shilin; Yang, Hongsheng
Marine Pollution Bulletin 192 (2023115040 doi
 
What is the role of current mass spectrometry in pharmaceutical analysis?
Khalikova, Maria; Jireš, Jakub; Horáček, Ondřej; Douša, Michal; Kučera, Radim; Nováková, Lucie
Mass Spectrometry Reviews n/a (n/a) (2023doi
 
Mussel-inspired polymer with catechol and cationic Lys functionalities for dentin wet bonding
Hu, Zunhan; Wu, Wenzhen; Yu, Meizhe; Wang, Zhi; Yang, Zhenyu; Xing, Xiaodong; Chen, Xiaofang; Niu, Lina; Yu, Fan; Xiao, Yuhong; Chen, Jihua
Materials Today Bio 18 (2023100506 doi
 
Novel aloe emodin–hydroxyethyl piperazine hybrid dihydrochloride induces oral cancer CAL-27 cells apoptosis through ROS production, DNA damage and mitochondrial pathways
Long, Xing; Yang, Peilin; Chen, Lin; Zhong, Wen; Chen, Shaofeng; Li, Yanping; Lin, Shijie; Tian, Wei
Medicinal Chemistry Research (2023doi
 
Lipase inhibitory activity of constituents of Physalis glutinosa and Physalis latiphysa
Maldonado, Emma; Mineros, Areli; Torres, Oscar D.; Ovalle-Magallanes, Berenice; Madariaga-Mazón, Abraham; Pérez-Castorena, Ana L.; Martínez, Mahinda
Medicinal Chemistry Research (2023doi
 
Using molecular networking and docking to explore arginase inhibitors among Drimys brasiliensis chemical constituents
Mendes, Léia da C.; Dantas, Thais B. Vieira; Severino, Richele P.; da Silva, Larissa Ramos G.; de Souza, Dulce H. F.; Cass, Quezia B.; Ramalho, Suelem D.; Vieira, Paulo C.; de Souza, Guilherme E.; Guido, Rafael V. C.; Urschel, Marie-Kathrin; Kersten, Christian; de Sousa, Lorena R. F.
Medicinal Chemistry Research (2023doi
 
The rise of targeting chimeras (TACs): next-generation medicines that preempt cellular events
Hollingsworth, Scott; Johnson, Scott; Khakbaz, Pouyan; Meng, Yilin; Mouchlis, Varnavas; Pierce, Olivia; Prytkova, Vera; Vik, Erik; Weiss, Dahlia; Shanmugasundaram, Veerabahu
Medicinal Chemistry Research (2023doi
 
Design, synthesis, and antitumor activity evaluation of carbazole derivatives with potent HDAC inhibitory activity
Sun, Likun; Han, Leiqiang; Zhang, Liang; Chen, Chen; Zheng, Chengyun
Medicinal Chemistry Research (2023doi
 
In silico and in vitro studies of novel cyanoacrylamides incorporating pyrazole moiety against breast and prostate carcinomas
Sroor, Farid M.; Mahrous, Karima F.; Shafey, Heba I.; Eid, Nedal R.; Abdelhamid, Ismail A.; Ibrahim, Nada S.
Medicinal Chemistry Research (2023doi
 
Synthesis and biological evaluation of sulfamate derivatives as inhibitors of carbonic anhydrases II and IX
Jalil, Saquib; Ullah, Saif; Zaraei, Seyed-Omar; Sbenati, Rawan M.; Shahin, Afnan I.; AlKubaisi, Bilal O.; Pelletier, Julie; Sévigny, Jean; Al-Tel, Taleb H.; Iqbal, Jamshed; El-Gamal, Mohammed I.
Medicinal Chemistry Research (2023doi
 
Novel imino-thiazoloquinoxaline derivatives against renal cell carcinoma: less radiation-damaging approach
Zaher, Nashwa H.; El-Hazek, Reham M. M.; El-Gazzar, Mostafa G. M.; El-Sabbagh, Walaa A.; Fadel, Noha A.
Medicinal Chemistry Research (2023doi
 
Novel fluorinated pyrazole-based heterocycles scaffold: cytotoxicity, in silico studies and molecular modelling targeting double mutant EGFR L858R/T790M as antiproliferative and apoptotic agents
Fayed, Eman A.; Gohar, Nirvana A.; Bayoumi, Ashraf H.; Ammar, Yousry A.
Medicinal Chemistry Research (2023doi
 
Mechanism of skin whitening through San-Bai decoction-induced tyrosinase inhibition and discovery of natural products targeting tyrosinase
Li, Liyuan; Tang, Yiran; Li, Xin; Zhou, Tao; Song, Qiuhang; Li, Aiying
Medicine 102 (13) (2023doi
 
Mechanisms of action underlying Shentong Zhuyu decoction based treatment of rheumatoid arthritis using systems biology and computer-aided drug design
Bai, Shujun; Han, Xue; Lan, Yanchen; Wang, Haodong; Wang, Rui; Li, Liyuan; Song, Qiuhang; Li, Aiying
Medicine 102 (47) (2023doi
 
Selective microbial production of lacto-N-fucopentaose I in Escherichia coli using engineered α-1,2-fucosyltransferases
Endo, Shun; Sugita, Tomotoshi; Kamai, Sayaka; Nakamura, Kazuki; Yamazaki, Fuhito; Sampei, Sotaro; Snarskis, Gustautas; Valančiūtė, Audronė; Kazemi, Masoud; Rokaitis, Irmantas; Koketsu, Kento
Metabolic Engineering (2023doi
 
Probing the potential toxicity of trimetazidine by characterizing its interaction with human serum albumin
Barseem, Aya; Fathalla, Belal; Mokhtar, Mabrouk; Sherin, Hammad; Hytham, Ahmed
Methods and Applications in Fluorescence (2023doi
 
In silico Binding Affinity of the Spike Protein with ACE2 and the Relative Evolutionary Distance of S Gene may be Potential Factors Rapidly Obtained for the Initial Risk of SARS-CoV-2
Sugano, Aki; Murakami, Junon; Kataguchi, Haruyuki; Ohta, Mika; Someya, Yoshiaki; Kimura, Shigemi; Kanno, Akira; Maniwa, Yoshimasa; Tabata, Toshihide; Tobe, Kazuyuki; Takaoka, Yutaka
Microbial Risk Analysis (2023100278 doi
 
Virtual Screening and In Vitro Experimental Verification of LuxS Inhibitors for Escherichia coli O157:H7
Bai, Yu-Bin; Yang, Xiao-Rong; Li, Bing; Zhou, Xu-Zheng; Wang, Wei-Wei; Cheng, Fu-Sheng; Zhang, Ji-Yu
Microbiology Spectrum 0 (0) (2023e03502-22 doi
 
Recent Approaches in the Synthesis of 5-Arylidene-2,4-thiazolidinedione Derivatives Using Knoevenagel Condensation
Paul, Abhik; Maji, Avik; Sarkar, Arnab; Saha, Sanjukta; Janah, Pritha; Maity, Kumar Tapan
Mini-Reviews in Organic Chemistry 20 (1) (20235-34 doi
 
In silico molecular docking validation of procalcitonin-binding aptamer and sepsis diagnosis
Park, Dae-Young; Shin, Woo-Ri; Kim, Sang Yong; Nguyen, Quang-Thai; Lee, Jin-Pyo; Kim, Do-Young; Ahn, Ji-Young; Kim, Yang-Hoon
Molecular & Cellular Toxicology (2023doi
 
Potent Dual Polymerase/Exonuclease Inhibitory Activities of Antioxidant Aminothiadiazoles Against the COVID-19 Omicron Virus: A Promising In Silico/In Vitro Repositioning Research Study
Rabie, Amgad M.; Eltayb, Wafa A.
Molecular Biotechnology (2023doi
 
A novel strategy to bind pyrimidine sulfonamide derivatives with odd even chains: exploration of their design, synthesis and biological activity evaluation
Zhou, Meng; Liu, Ying; Wang, Shuo; Feng, Jiankang; Ni, Huiyan; Lu, Chichong; Jin, Guofan
Molecular Diversity (2023doi
 
Identification of efflux pump inhibitors for Pseudomonas aeruginosa MexAB-OprM via ligand-based pharmacophores, 2D-QSAR, molecular docking, and molecular dynamics approaches
Phan, Thien-Vy; Nguyen, Vu-Thuy-Vy; Le, Minh-Tri; Nguyen, Bao Gia Dang; Vu, Thanh-Thao; Thai, Khac-Minh
Molecular Diversity (2023doi
 
Classification models for predicting the bioactivity of pan-TRK inhibitors and SAR analysis
Zhao, Xiaoman; Kong, Yue; Ji, Yueshan; Xin, Xiulan; Chen, Liang; Chen, Guang; Yu, Changyuan
Molecular Diversity (2023doi
 
Identification of potent anti-immunogenic agents through virtual screening, 3D-QSAR studies, and in vitro experiments
Mushtaq, Mamona; Usmani, Saman; Jabeen, Almas; Nur-e-Alam, Mohammad; Ahmed, Sarfaraz; Ahmad, Aftab; Ul-Haq, Zaheer
Molecular Diversity (2023doi
 
Discovery of novel flavonoid derivatives as potential dual inhibitors against α-glucosidase and α-amylase: virtual screening, synthesis, and biological evaluation
Mai, Tan Thanh; Phan, Minh-Hoang; Thai, Thao Thi; Lam, Thua-Phong; Lai, Nghia Vo-Trong; Nguyen, Thanh-Thao; Nguyen, Thuy-Viet-Phuong; Vo, Cam-Van Thi; Thai, Khac-Minh; Tran, Thanh-Dao
Molecular Diversity (2023doi
 
Synthesis of bis-thiohydantoin derivatives as an antiproliferative agents targeting EGFR inhibitory pathway
Hassan, Alaa A.; Aly, Ashraf A.; Ramadan, Mohamed; Mohamed, Nasr K.; Youssif, Bahaa G. M.; Gomaa, Hesham A. M.; Bräse, Stefan; Nieger, Martin; El-Aal, Amal S. Abd
Molecular Diversity (2023doi
 
N-substituted tetrahydro-beta-carboline as mu-opioid receptors ligands: in silico study; molecular docking, ADMET and molecular dynamics approach
Alananzeh, Waleed A.; Al-qattan, Mohammed N.; Ayipo, Yusuf Oloruntoyin; Mordi, Mohd N.
Molecular Diversity (2023doi
 
Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds
Basharat, Zarrin; Murtaza, Zainab; Siddiqa, Aisha; Alnasser, Sulaiman Mohammed; Meshal, Alotaibi
Molecular Diversity (2023doi
 
An orally administered enzyme therapeutic for homocystinuria that suppresses homocysteine by metabolizing methionine in the gastrointestinal tract
Skvorak, Kristen; Mitchell, Vesna; Teadt, Leann; Franklin, Kierra A.; Lee, Hyung-Ok; Kruse, Nikki; Huitt-Roehl, Callie; Hang, Julie; Du, Faye; Galanie, Stephanie; Guan, Steven; Aijaz, Hera; Zhang, Nianliu; Rajkovic, Gabriel; Kruger, Warren D.; Ismaili, Moulay Hicham Alaoui; Huisman, Gjalt; McCluskie, Kerryn; Silverman, Adam P.
Molecular Genetics and Metabolism (2023107653 doi
 
Bile Is a Selective Elevator for Mucosal Mechanics and Transport
Hanio, Simon; Möllmert, Stephanie; Möckel, Conrad; Choudhury, Susobhan; Höpfel, Andreas I.; Zorn, Theresa; Endres, Sebastian; Schlauersbach, Jonas; Scheller, Lena; Keßler, Christoph; Scherf-Clavel, Oliver; Bellstedt, Peter; Schubert, Ulrich S.; Pöppler, Ann-Christin; Heinze, Katrin G.; Guck, Jochen; Meinel, Lorenz
Molecular Pharmaceutics (2023doi
 
Descriptor-Free Deep Learning QSAR Model for the Fraction Unbound in Human Plasma
Riedl, Michael; Mukherjee, Sayak; Gauthier, Mitch
Molecular Pharmaceutics (2023doi
 
Enhancing the Drug-Like Profile of a Potent Peptide PACE4 Inhibitor by the Formation of a Host–Guest Inclusion Complex with β-Cyclodextrin
Navals, Pauline; Kwiatkowska, Anna; Mekdad, Nawel; Couture, Frédéric; Desjardins, Roxane; Day, Robert; Dory, Yves L.
Molecular Pharmaceutics (2023doi
 
Novel HER2-Targeted Peptide for NIR-II Imaging of Tumor
Cao, Rui; Li, Renda; Shi, Hui; Liu, Hongguang; Cheng, Zhen
Molecular Pharmaceutics (2023doi
 
Novel HER2-Targeted Peptide for NIR-II Imaging of Tumor
Cao, Rui; Li, Renda; Shi, Hui; Liu, Hongguang; Cheng, Zhen
Molecular Pharmaceutics (2023doi
 
Discovery and In Vitro Characterization of BAY 2686013, an Allosteric Small Molecule Antagonist of the Human Pituitary Adenylate Cyclase-Activating Polypeptide Receptor
Langer, Gernot; Scott, John; Lind, Christoffer; Otto, Christiane; Bothe, Ulrich; Laux-Biehlmann, Alexis; Müller, Jörg; le Roy, Beau; Irlbacher, Horst; Nowak-Reppel, Katrin; Schlüter, Anne; Davenport, Adam J.; Slack, Mark; Bäurle, Stefan
Molecular Pharmacology 104 (3) (2023105 doi
 
16R-HETE and 16S-HETE alter human cytochrome P450 1B1 enzyme activity probably through an allosteric mechanism
Hidayat, Rahmat; Shoieb, Sherif M.; Mosa, Farag E. S.; Barakat, Khaled; Brocks, Dion R.; Isse, Fadumo A.; Gerges, Samar H.; El-Kadi, Ayman O. S.
Molecular and Cellular Biochemistry (2023doi
 
Molecular docking in organic, inorganic, and hybrid systems: a tutorial review
Mohanty, Madhuchhanda; Mohanty, Priti S.
Monatshefte für Chemie (2023doi
 
Boosting on-demand antibacterial activity using electrical stimulations from polypyrrole-graphene oxide triboelectric nanogenerator
Jannesari, Marziyeh; Asadian, Elham; Ejehi, Faezeh; English, Niall J.; Mohammadpour, Raheleh; Sasanpour, Pezhman
Nano Energy 112 (2023108463 doi
 
Inter-crosslinking peptide augments 4-1BB receptor clustering for cancer immunotherapy
Lv, Gan-Tian; Chen, Qing-Hua; Wang, Man-Di; Ye, Xin-Wei; Liu, Yi-Xuan; Liu, Shan; Wang, Qian-Ting; Lai, Wen-Jia; Yang, Pei-Pei; Wang, Hao
Nano Today 53 (2023102035 doi
 
Similarity and Specificity of Lianhua Qingwen and Damp-Heat Plague Formula for the Management of Mild COVID-19
Guo, Xiao; Li, Liyuan; Wang, Xiaoying; Li, Yikun; Liu, Congning; Song, Qiuhang; Li, Aiying
Natural Product Communications 18 (8) (20231934578X231194164 doi
 
Anticholinesterases activity of Murraya koenigii (L.) Spreng. and Murraya paniculata (L.) Jacq. essential oils with GC/MS analysis and molecular docking
El-Shiekh, Riham A.; Kassem, Hanaa A. H.; Khaleel, Amal E.; Abd El-Mageed, Menna M. A.
Natural Product Research (20231-5 doi
 
GC-MS profiling and evaluation of acute oral toxicity, anti-tumour, antimicrobial and antioxidant activities of Croton socotranus Balf.f. aerial parts: in-vitro, in-vivo and in-silico studies
Al-Hakami, Ibrahim Ali; El-Shaibany, Amina; Al-Mahbashi, Hassan; Abdelkhalek, Ahmed S.; Elaasser, Mahmoud M.; Raslan, Ali E.
Natural Product Research (20231-10 doi
 
Natural product rhynchophylline prevents stress-induced hair graying by preserving melanocyte stem cells via the β2 adrenergic pathway suppression
Li, Xinxin; Shi, Runlu; Yan, Lingchen; Chu, Weiwei; Sun, Ruishuang; Zheng, Binkai; Wang, Shuai; Tan, Hui; Wang, Xusheng; Gao, Ying
Natural Products and Bioprospecting 13 (1) (202354 doi
 
Simulating dynamic interaction between diazepam and ethanol targeting the GABAA receptor via in silico model
Wang, Lele; Wang, Ruili; Zheng, Qian; Yao, Xiukun; Zhang, Chao; Fu, Shanlin; Wei, Zhiwen; Yun, Keming; Guo, Zhongyuan
NeuroToxicology 95 (2023136-143 doi
 
The antioxidant activity of tetrahydrofuran lignans from Anogeissus rivularis: Theoretical insights into the radical scavenging activity and enzyme inhibition
Vo, Quan Van; Hoa, Nguyen Thi; Nguyen Minh, Thong; Nam, Pham Cam; Duong, Quang Tuan; Hien, Nguyen Khoa; Mechler, Adam
New Journal of Chemistry (2023doi
 
Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation
Hegazy, Ahmed M.; Haiba, Nesreen S.; Awad, Mohamed K.; Teleb, Mohamed; Atlam, Faten M.
New Journal of Chemistry (2023doi
 
Novel (E)-3-(1- substituted-1H-indazol-5-yl)-N-hydroxypropenamides as Histone Deacetylase Inhibitors: Design, Synthesis and Structure-Activity Relationships
Doan, Sang Minh; Park, Eun Jae; Anh, Duong Tien; Dung, Do Thi Mai; Quang-Bao, Le; Hai, Pham The; Oanh, Dao Thi Kim; Tung, Truong Thanh; Na, Ik Ho; Kwon, Joo Hee; Kang, Jong Soon; Han, Sang-Bae; Hai, Dinh Thi Thanh; Nam, Nguyen Hai
New Journal of Chemistry (2023doi
 
Structure and functional determinants of Rad6–Bre1 subunits in the histone H2B ubiquitin-conjugating complex
Shukla, Prakash K.; Bissell, Jesse E.; Kumar, Sanjit; Pokhrel, Srijana; Palani, Sowmiya; Radmall, Kaitlin S; Obidi, Onyeka; Parnell, Timothy J.; Brasch, Julia; Shrieve, Dennis C; Chandrasekharan, Mahesh B
Nucleic Acids Research (2023gkad012 doi
 
Docking cholesterol to integral membrane proteins with Rosetta
Marlow, Brennica; Kuenze, Georg; Meiler, Jens; Koehler Leman, Julia
PLOS Computational Biology 19 (3) (2023e1010947 doi
 
Modelling the structures of frameshift-stimulatory pseudoknots from representative bat coronaviruses
Sekar, Rohith Vedhthaanth; Oliva, Patricia J.; Woodside, Michael T.
PLOS Computational Biology 19 (5) (2023e1011124 doi
 
Chemosensory protein regulates the behavioural response of Frankliniella intonsa and Frankliniella occidentalis to tomato zonate spot virus–Infected pepper (Capsicum annuum)
Li, Heng; Chen, Yixin; Lu, Chengcong; Tian, Houjun; Lin, Shuo; Wang, Liang; Linghu, Tingting; Zheng, Xue; Wei, Hui; Fan, Xiaojing; Chen, Yong
PLOS Pathogens 19 (5) (2023e1011380 doi
 
Identification of small-molecule inhibitors against the interaction of RNA-binding protein PSF and its target RNA for cancer treatment
Takayama, Ken-ichi; Matsuoka, Seiji; Adachi, Shungo; Honma, Teruki; Yoshida, Masahito; Doi, Takayuki; Shin-ya, Kazuo; Yoshida, Minoru; Osada, Hiroyuki; Inoue, Satoshi
PNAS Nexus (2023pgad203 doi
 
Cyclic anthraquinone derivatives, novel G-quadruplex binders, selectively induce cancer cell apoptosis and inhibit tumor growth
Fukuda, Hikaru; Zou, Tingting; Fujii, Satoshi; Sato, Shinobu; Wakahara, Daiki; Higashi, Sen; Tseng, Ting-Yuan; Chang, Ta-Chau; Yada, Naomi; Matsuo, Kou; Habu, Manabu; Tominaga, Kazuhiro; Takeuchi, Hiroshi; Takenaka, Shigeori
PNAS Nexus (2023pgad211 doi
 
Rhomboid protease RHBDL4/RHBDD1 cleaves SREBP-1c at endoplasmic reticulum monitoring and regulating fatty acids
Han, Song-Iee; Nakakuki, Masanori; Nakagawa, Yoshimi; Wang, Yunong; Araki, Masaya; Yamamoto, Yuta; Tokiwa, Hiroaki; Takeda, Hiroyuki; Mizunoe, Yuhei; Motomura, Kaori; Ohno, Hiroshi; Kainoh, Kenta; Murayama, Yuki; Aita, Yuichi; Takeuchi, Yoshinori; Osaki, Yoshinori; Miyamoto, Takafumi; Sekiya, Motohiro; Matsuzaka, Takashi; Yahagi, Naoya; Sone, Hirohito; Daitoku, Hiroaki; Sato, Ryuichiro; Kawano, Hiroyuki; Shimano, Hitoshi
PNAS Nexus 2 (11) (2023pgad351 doi
 
Molluscicidal activity of sodium hypochlorite against Biomphlaria alexandrina snails: Immunological and hepato-endocrine alterations with in silico docking study
Ibrahim, Amina M.; Hamed, Mohamed T.; El-Khadragy, Manal F.; Morad, Mostafa Y.
Parasite Epidemiology and Control (2023e00331 doi
 
Polystyrene nanoplastic exposure induces excessive mitophagy by activating AMPK/ULK1 pathway in differentiated SH-SY5Y cells and dopaminergic neurons in vivo
Huang, Yuji; Liang, Boxuan; Li, Zhiming; Zhong, Yizhou; Wang, Bo; Zhang, Bingli; Du, Jiaxin; Ye, Rongyi; Xian, Hongyi; Min, Weicui; Yan, Xiliang; Deng, Yanhong; Feng, Yu; Bai, Ruobing; Fan, Bingchi; Yang, Xingfen; Huang, Zhenlie
Particle and Fibre Toxicology 20 (1) (202344 doi
 
Exploring the anticancer properties of a new nicotinamide analogue: Investigations into in silico analysis, antiproliferative effects, selectivity, VEGFR-2 inhibition, apoptosis induction, and migration suppression
Eissa, Ibrahim H.; Yousef, Reda G.; Sami, Muhammad; Elkaeed, Eslam B.; Alsfouk, Bshra A.; Ibrahim, Ibrahim M.; Husein, Dalal Z.; Elkady, Hazem; Metwaly, Ahmed M.
Pathology 252 (2023154924 doi
 
Rumex vesicarius L. boosts the effectiveness of sorafenib in triple-negative breast cancer by downregulating BCl2, mTOR, and JNK, and upregulating p21 expression
Ghanem, Aml; Ali, Mohamed A.; Elkady, Mohamed A.; Abdel Mageed, Sherif S.; El Hassab, Mahmoud A.; El-Ashrey, Mohamed K.; Mohammed, Osama A.; Doghish, Ahmed S.
Pathology 250 (2023154807 doi
 
Nano-selenium Foliar Intervention-induced Resistance of Cucumber to Botrytis cinerea by Activating Jasmonic acid Biosynthesis and Regulating Phenolic acid and Cucurbitacin
Jia, Yujiao; Kang, Lu; Wu, Yangliu; Zhou, Chunran; Cai, Runze; Zhang, Hui; Li, Jiaqi; Chen, Zhendong; Kang, Dexian; Zhang, Li; Pan, Canping
Pest Management Science n/a (n/a) (2023doi
 
Rational Design and Identification of Novel Thiosemicarbazide Derivatives as Laccase Inhibitors
Sun, Tengda; Jin, Xiaoyu; Zhang, Xiaoming; Lu, Xingxing; Xu, Huan; Cui, Jialin; Yang, Xinling; Liu, Xili; Zhang, Li; Ling, Yun
Pest Management Science n/a (n/a) (2023doi
 
Synthesis, Antiproliferative, and Molecular Docking Studies of 3-Mercapto-1,2,4-Triazole Derivatives as Combretastatin A-4 Analogs
Balakit, Asim A.; Abu-El-Halawa, Rajab; Alsadoon, Ali H.; Ghaleb, Rana A.; Alfadhel, Sanad; Ayrim, Nabel B.; Alsultan, Elaf S.
Pharmaceutical Chemistry Journal (2023doi
 
Mechanism of Insoluble Aggregate Formation in a Reconstituted Solution of Spray-Dried Protein Powder
Tao, Yeqing; Chen, Yuan; Howard, Wesley; Ibrahim, Mariam; Patel, Sajal M.; McMahon, William P.; Kim, Yoen Joo; Delmar, Jared A.; Davis, Darryl
Pharmaceutical Research (2023doi
 
Antiviral activity of some benzo[g]quinazolines against coxsackievirus B4: biological screening and docking study
Abuelizz, Hatem A.; Bakheit, Ahmed H.; Marzouk, Mohamed; El-Senousy, Waled M.; Abdellatif, Mohamed M.; Mostafa, Gamal A. E.; Saquib, Quaiser; Hassan, Sawsan B.; Al-Salahi, Rashad
Pharmacological Reports (2023doi
 
New insight into the proton pumping mechanism of ba3 Cytochrome c Oxidase: the functions of key residues and waters
Yang, Xiaoyue; Liu, Shaohui; Yin, Zhili; Chen, Mengguo; Song, Jinshuai; Li, Pengfei; Yang, Longhua
Physical Chemistry Chemical Physics (2023doi
 
Comparative binding analysis of WGX50 and Alpha-M with APP family proteins APLP1 and APLP2 using Structural-dynamics and free energy calculation approaches
Ali, Arif; Maqsood, Adan; Khan, Abdul Aziz; Zhu, Feng‐Yun; Cheema, Muhammad Arslan Rasheed; Samad, Abdus; Wadood, Abdul; Khan, Abbas; Yu, Qiu; Wang, Heng; Li, Daixi; Wei, Dongqing
Physical Chemistry Chemical Physics (2023doi
 
Lignan constituents with α-amylase and α-glucosidase inhibitory activities from the fruits of Viburnum urceolatum
Chen, Jia; Tang, Yiyuan; Zhou, Hongjuan; Shao, Jianhua; Ji, Wei; Wang, Zihan; Liang, Dong; Zhao, Chunchao
Phytochemistry 216 (2023113895 doi
 
Iridoid constituents from the branches of Viburnum chinshanense and their inhibitory effects on α-amylase and α-glucosidase
Chen, Jia; Tang, Yiyuan; Zhou, Hongjuan; Shao, Jianhua; Ji, Wei; Yang, Mengya; Zhao, Chunchao
Phytochemistry (2023113893 doi
 
α-Glucosidase inhibition of sesquiterpenoids from the heartwood of Mansonia gagei
Le, Huong Thi Thu; Hioki, Yusuke; Danova, Ade; Nguyen, Van-Kieu; Duong, Thuc-Huy; Kita, Masaki; Chavasiri, Warinthorn
Phytochemistry 213 (2023113778 doi
 
Searching for new agents against Enterobacteriaceae from nature: approaches, potential plant species, isolated compounds, and their respective properties
Masota, Nelson E.; Zehe, Markus; Vogg, Gerd; Ohlsen, Knut; Meinel, Lorenz; Holzgrabe, Ulrike
Phytochemistry Reviews (2023doi
 
Astragaloside IV protects against lung injury and pulmonary fibrosis in COPD by targeting GTP-GDP domain of RAS and downregulating the RAS/RAF/FoxO signaling pathway
Zhang, Man; Wang, Wenshuang; Liu, Kaixin; Jia, Chao; Hou, Yuanyuan; Bai, Gang
Phytomedicine 120 (2023155066 doi
 
SIRT1 inhibitors within Qing-Luo-Yin alleviated white adipose tissues-mediated inflammation in antigen-induced arthritis mice
Ye, Peng; Wang, Qi-Hai; Liu, Chun-Sheng; Li, Guo-Hao; Olatunji, Opeyemi Joshua; Lin, Jia-Ting; Zuo, Jian
Phytomedicine (2023155132 doi
 
Ameliorative Effects of the Coptis inflorescence extract against Lung Injury in Diabetic Mice by Regulating AMPK/NEU1 Signaling
Wang, Lei; Wang, Jiaoyang; Ren, Guoqing; Sun, Siyang; Nishikawa, Kazuo; Yu, Jing; Zhang, Chaofeng
Phytomedicine (2023154963 doi
 
Quercetin induces MGMT+ glioblastoma cells apoptosis via dual inhibition of Wnt3a/β-Catenin and Akt/NF-κB signaling pathways
Wang, Wanyu; Yuan, Xiaopeng; Mu, Jiasheng; Zou, Yuheng; Xu, Lanyang; Chen, Jiali; Zhu, Xiao; Li, Biaoping; Zeng, Zhiyun; Wu, Xianghui; Yin, Zhixin; Wang, Qirui
Phytomedicine (2023154933 doi
 
Costunolide covalently targets and inhibits CaMKII phosphorylation to reduce ischemia-associated brain damage
Liu, Wenjuan; Yang, Wei; Niu, Ruixue; Cong, Longfei; Jiang, Min; Bai, Gang
Phytomedicine (2023154822 doi
 
Discovery and characterization of the covalent SARS-CoV-2 3CLpro inhibitors from Ginkgo biloba extract via integrating chemoproteomic and biochemical approaches
Zhang, Ya-Ni; Zhu, Guang-Hao; Liu, Wei; Xiong, Yuan; Hu, Qing; Zhuang, Xiao-Yu; Jia, Gui-Hua; Zhang, Wei-Dong; Ge, Guang-Bo
Phytomedicine (2023154796 doi
 
Ameliorative effects of mangiferin derivative TPX on insulin resistance via PI3K/AKT and AMPK signaling pathways in human HepG2 and HL-7702 hepatocytes
Fan, Xiangcheng; Jiao, Guangyang; Pang, Tao; Wen, Tao; He, Zhiqing; Han, Jun; Zhang, Feng; Chen, Wansheng
Phytomedicine (2023154740 doi
 
Cornuside, by regulating the AGEs-RAGE-IκBα-ERK1/2 signaling pathway, ameliorates cognitive impairment associated with brain aging
Yu, Lei; Che, Ruomei; Zhang, Weiku; Xu, Jiekun; Lian, Wenwen; He, Jun; Tu, Shuxin; Bai, Xue; He, Xiaoli
Phytotherapy Research n/a (n/a) (2023doi
 
RBOH play regulatory role in the JA pathway induced by the volatile organic compound ethyl vinyl ketone
Gong, Junqing; Ji, Yaxi; Guo, Zhujuan; Yao, Lijuan; Wang, Zhaoyuan; Shen, Yingbai
Plant Growth Regulation (2023doi
 
Urease and Carbonic Anhydrase Inhibitory Effect of Xanthones from Aspergillus nidulans, an Endophytic Fungus of Nyctanthes arbor-tristis
Sana, Talea; Khan, Majid; Jabeen, Almas; Shams, Sidrah; Hadda, Taibi Ben; Begum, Sabira; Siddiqui, Bina Shaheen
Planta Med (EFirst) (2023doi
 
Imidazole-Based Alkaloids from Marine Sponges (Leucetta and Clathrina) as Potential Inhibitors Targeting SARS-CoV-2 Main Protease: An In Silico Approach
Solo, Peter; Arockia doss, M.
Polycyclic Aromatic Compounds (20231-16 doi
 
New Chromone-Thiazolopyrimidine Hybrids as Potent TNF-α, IL-6 and PGE2 Inhibitors: Synthesis, Anti-Inflammatory Evaluation and Molecular Modeling Studies
Dawood, Dina H.; Saleh, Dalia O.; Abdel Jaleel, Gehad A.; Nossier, Eman S.
Polycyclic Aromatic Compounds (20231-25 doi
 
Novel [1,2,3]triazoles, [1,2,3]triazolo[4,5-d]Pyrimidines, and Some of Their Glycoside Derivatives: Synthesis and Molecular Modeling as Potential Apoptotic Antitumor Agents
Mohamed, Ashraf M.; El-Bayaa, Mohamed N.; Elnaggar, Dina H.; Abdel-Hafez, Naglaa A.; Mohamed, Salwa F.; Elsayed, Mohamed A.; Abou-Amra, Eman S.; Omran, Mervat M.; El-Sayed, Wael A.
Polycyclic Aromatic Compounds (20231-25 doi
 
Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions
Abdel-Kader, Nora S.; Abdel-Latif, Samir A.; El-Ansary, Aida L.; Hemeda, Mahmoud A.
Polycyclic Aromatic Compounds (20231-32 doi
 
Computational Design of Azine-Linked Hybrids of 2-Indolinone-Thiazolodine Scaffold as Novel and Promising Quorum Sensing Inhibitors
Qayed, Wesam S.; Hassan, Mostafa A.; Abouwarda, Ahmed Megahed; Ibrahim, Yasser Musa; Aboul-Fadl, Tarek
Polycyclic Aromatic Compounds (20231-24 doi
 
Numerous Heterocyclic Compounds with an Isonicotinic Moiety have Been Studied for Their Synthesis, Antibacterial, Anticancer, Docking Simulation, and DFT Characteristics
Fahim, Asmaa M.; Ismael, Eman H. I.; Tolan, Hala E. M.
Polycyclic Aromatic Compounds (20231-42 doi
 
In-Silico Evaluation, Chemical Reactivity, and Covalent Docking Study of Various Quinazolines and Pyridopyrimidines as Inhibitors for the Epidermal Growth Factor Receptor
Khelfaoui, Hadjer; Harkati, Dalal; Saleh, Basil A.; Hewitt, Natalie L.; Alnajjar, Radwan; El-Hiti, Gamal A.
Polycyclic Aromatic Compounds (20231-26 doi
 
Antibacterial Activity and in Silico Investigation of 2-[(3-Substitutedphenyl) Azomethine] Phenol as anti-SARS-CoV-2 Mpro and anti-Plasmodium falciparum Agents
Belghit, Mohamed Yazid; Harkati, Dalal; Moussi, Abdelhamid
Polycyclic Aromatic Compounds (20231-24 doi
 
Lipase as Biocatalyst- for Synthesis of Phenol by Using Box–Behnken Design
Kapale, Suraj S.; Gaike, Hanuman; Chaudhari, Hemchandra K.
Polycyclic Aromatic Compounds (20231-12 doi
 
Construction, molecular docking simulation and evaluation of electrochemical properties of polymeric nanospheres comprising novel synthesized monomer via green microemulsion polymerization
Sobh, Rokaya A.; Magar, Hend S.; Fahim, Asmaa M.; Hashem, M. S.
Polymers for Advanced Technologies n/a (n/a) (2023e6248 doi
 
Exploring the Potential of Drug Repurposing: Detection of Cystic Fibrosis Transmembrane Conductance Regulator as a Biomarker in Breast Cancer Patients
Rafiq, Sobia; Khan, Sana; Fatima, Sadia; Jamal, Babar; Ali, Asif; Khan, Ishaq N.
Precision Medicine Communications 3 (01) (2023)
 
Structural and thermodynamic framework for PIEZO1 modulation by small molecules
Jiang, Wenjuan; Wijerathne, Tharaka D.; Zhang, Han; Lin, Yi-Chun; Jo, Sunhwan; Im, Wonpil; Lacroix, Jerome J.; Luo, Yun L.
Proceedings of the National Academy of Sciences 120 (50) (2023e2310933120 doi
 
Surface patches induce nonspecific binding and phase separation of antibodies
Ausserwöger, Hannes; Krainer, Georg; Welsh, Timothy J.; Thorsteinson, Nels; de Csilléry, Ella; Sneideris, Tomas; Schneider, Matthias M.; Egebjerg, Thomas; Invernizzi, Gaetano; Herling, Therese W.; Lorenzen, Nikolai; Knowles, Tuomas P. J.
Proceedings of the National Academy of Sciences 120 (15) (2023e2210332120 doi
 
Molecular modification based on site-directed mutagenesis improves the substrate specificity of β-ester acyltransferase for L-carnosine synthesis
Xing, Ben; Li, Zhiwei; Chang, Junzhang; Xia, Bingbing; Hu, Xueqin; Yang, Jingwen; Zhang, Hongbin
Process Biochemistry (2023doi
 
Machine learning combined with molecular simulations to screen α-amylase inhibitors as compounds that regulate blood sugar
Liu, Bo-hao; Zhang, Bing; Li, Ling; Wang, Kun-long; Zhang, Yinghua; Zhou, Jie; Wang, Bao-rong
Process Biochemistry (2023doi
 
Combining in vitro and in silico studies to unravel the antifungal potential of chitinase from a marine bacterial isolate Cellulosimicrobium cellulans RS7
Mahajan, Gaytri; Chauhan, Vivek; Sharma, Vibhuti; Gupta, Reena
Process Biochemistry 134 (202388-100 doi
 
In silico genotoxicity prediction by similarity search and machine learning algorithm: optimization and validation of the method for High Energetic Materials
Fournier, Mailys; Vroland, Christophe; Megy, Simon; Aguero, Stephanie; Chemelle, Julie-anne; Defoort, Brigitte; Jacob, Guy; Terreux, Raphaël
Propellants, Explosives, Pyrotechnics n/a (n/a) (2023doi
 
A complex network of interdomain interactions underlies the conformational ensemble of monomeric TDP-43 and modulates its phase behavior
Mohanty, Priyesh; Rizuan, Azamat; Kim, Young C.; Fawzi, Nicolas L.; Mittal, Jeetain
Protein Science n/a (n/a) (2023e4891 doi
 
From Haemadin to Haemanorm: Synthesis and Characterization of Full-length Haemadin from the leech Haemadipsa sylvestris and of a Novel Bivalent, Highly Potent Thrombin Inhibitor (Haemanorm)
Acquasaliente, Laura; Pierangelini, Andrea; Pagotto, Anna; Pozzi, Nicola; De Filippis, Vincenzo
Protein Science n/a (n/a) (2023e4825 doi
 
Phage display assisted discovery of a pH-dependent anti-α-cobratoxin antibody from a natural variable domain library
Tulika, Tulika; Pedersen, Rasmus W.; Rimbault, Charlotte; Ahmadi, Shirin; Rivera-de-Torre, Esperanza; Fernández-Quintero, Monica L.; Loeffler, Johannes R.; Bohn, Markus-Frederik; Ljungars, Anne; Ledsgaard, Line; Voldborg, Bjørn G.; Ruso-Julve, Fulgencio; Andersen, Jan Terje; Laustsen, Andreas H.
Protein Science n/a (n/a) (2023e4821 doi
 
Mapping roles of active site residues in the acceptor site of the PA3944 Gcn5-related N-acetyltransferase (GNAT) enzyme
Variot, Cillian; Capule, Daniel; Arolli, Xhulio; Baumgartner, Jackson; Reidl, Cory; Houseman, Charles; Ballicora, Miguel A.; Becker, Daniel P.; Kuhn, Misty L.
Protein Science n/a (n/a) (2023e4725 doi
 
NKp46-specific single domain antibodies enable facile engineering of various potent NK cell engager formats
Lipinski, Britta; Arras, Paul; Pekar, Lukas; Klewinghaus, Daniel; Boje, Ammelie Svea; Krah, Simon; Zimmermann, Jasmin; Klausz, Katja; Peipp, Matthias; Siegmund, Vanessa; Evers, Andreas; Zielonka, Stefan
Protein Science n/a (n/a) (2023e4593 doi
 
Analysis of the interaction of UBE2Q1 with B4GALT1 and P53: Experimental and molecular modeling study
Ghasemi, Hadi; Seghatoleslam, Atefeh; Fahmideh Kar, Mohammad Ali; Mahbudi, Laleh; Fard, Behrouz Gharesi; Jamshidi, Mahdi
Protein and peptide letters (2023doi
 
Sulfated Penta-Galloyl Glucopyranoside (SPGG) Is Glycosaminoglycan Mimetic Allosteric Inhibitor of Cathepsin G
Al-Horani, Rami A.; Afosah, Daniel K.; Kar, Srabani; Aliter, Kholoud F.; Mottamal, Madhusoodanan
RPS Pharmacy and Pharmacology Reports (2023rqad001 doi
 
Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis, in vitro biological evaluation, and in silico ADMET analysis with molecular modeling simulations
Hassan, Ashraf S.; Morsy, Nesrin M.; Aboulthana, Wael M.; Ragab, Ahmed
RSC Advances 13 (14) (20239281-9303 doi
 
Design, synthesis, in silico studies, and biological evaluation of novel pyrimidine-5-carbonitrile derivatives as potential anti-proliferative agents, VEGFR-2 inhibitors and apoptotic inducers
Saleh, Abdulrahman M.; Mahdy, Hazem A.; El-Zahabi, Mohamed Ayman; Mehany, Ahmed B. M.; Khalifa, Mohamed M.; Eissa, Ibrahim H.
RSC Advances 13 (32) (202322122-22147 doi
 
Reinvestigation of Passerini and Ugi scaffolds as multistep apoptotic inducers via dual modulation of caspase 3/7 and P53-MDM2 signaling for halting breast cancer
Ayoup, Mohammed Salah; Wahby, Yasmin; Abdel-Hamid, Hamida; Abu-Serie, Marwa M.; Ramadan, Sherif; Barakat, Assem; Teleb, Mohamed; Ismail, Magda M. F.
RSC Advances 13 (40) (202327722-27737 doi
 
Design of screen-printed potentiometric platform for sensitive determination of mirabegron in spiked human plasma; molecular docking and transducer optimization
Mouhamed, Aya A.; Eltanany, Basma M.; Mostafa, Nadia M.; Elwaie, Tamer A.; Nadim, Ahmed H.
RSC Advances 13 (33) (202323138-23146 doi
 
Unsupervised deep learning for molecular dynamics simulations: a novel analysis of protein–ligand interactions in SARS-CoV-2 Mpro
Mustali, Jessica; Yasuda, Ikki; Hirano, Yoshinori; Yasuoka, Kenji; Gautieri, Alfonso; Arai, Noriyoshi
RSC Advances 13 (48) (202334249-34261 doi
 
Exploring cyclin-dependent kinase inhibitors: a comprehensive study in search of CDK-6 inhibitors using a pharmacophore modelling and dynamics approach
Chagaleti, Bharath Kumar; Saravanan, Venkatesan; Vellapandian, Chitra; Kathiravan, Muthu K.
RSC Advances 13 (48) (202333770-33785 doi
 
Efficient enzymatic synthesis of chiral 2,3-dihydro-1,4-benzodioxane motif using engineered Candida antarctica lipase B
Wu, Zhiyun; Shi, Weifeng; Jin, Ming; Zhou, Wei
RSC Advances 13 (27) (202318953-18959 doi
 
Design, green synthesis, and quorum sensing quenching potential of novel 2-oxo-pyridines containing a thiophene/furan scaffold and targeting a LasR gene on P. aeruginosa
Ammar, Yousry A.; Ragab, Ahmed; Migahed, M. A.; Al-Sharbasy, S.; Salem, Mohamed A.; Riad, Omnia Karem M.; Selim, Heba Mohammed Refat M.; Abd-elmaksoud, Gehad A.; Abusaif, Moustafa S.
RSC Advances 13 (39) (202327363-27384 doi
 
2,1-Benzothiazine – (quinolin/thiophen)yl hydrazone frameworks as new monoamine oxidase inhibitory agents; synthesis, in vitro and in silico investigation
Javid, Noman; Jalil, Saquib; Munir, Rubina; Zia-ur-Rehman, Muhammad; Sahar, Amna; Arshad, Sara; Iqbal, Jamshed
RSC Advances 13 (3) (20231701-1710 doi
 
Evaluating the ability of end-point methods to predict the binding affinity tendency of protein kinase inhibitors
Bello, Martiniano; Bandala, Cindy
RSC Advances 13 (36) (202325118-25128 doi
 
New supramolecules of bis(acylhydrazones)-linked bisphenol sulfide for Alzheimer's: targeting cholinesterases by in vitro and in silico approaches
Ibrahim, Muhammad; Ali, Mumtaz; Halim, Sobia Ahsan; Latif, Abdul; Ahmad, Manzoor; Ali, Sajid; SameeUllah; Khan, Ajmal; Rebierio, Alany Ingrido; Uddin, Jalal; Al-Harrasi, Ahmed
RSC Advances 13 (36) (202325379-25390 doi
 
Tail-approach based design, synthesis, and cytotoxic evaluation of novel disubstituted and trisubstituted 1,3-thiazole benzenesulfonamide derivatives with suggested carbonic anhydrase IX inhibition mechanism
Bondock, Samir; Albarqi, Tallah; Abboud, Mohamed; Nasr, Tamer; Mohamed, Nada M.; Abdou, Moaz M.
RSC Advances 13 (34) (202324003-24022 doi
 
EGFR and PI3K/m-TOR inhibitors: design, microwave assisted synthesis and anticancer activity of thiazole–coumarin hybrids
Batran, Rasha Z.; Ahmed, Eman Y.; Awad, Hanem M.; Ali, Korany A.; Abdel Latif, Nehad A.
RSC Advances 13 (42) (202329070-29085 doi
 
Synthesis of novel coumarin–hydrazone hybrids as α-glucosidase inhibitors and their molecular docking studies
Tariq, Hafiza Zara; Saeed, Aamer; Ullah, Saeed; Fatima, Noor; Halim, Sobia Ahsan; Khan, Ajmal; El-Seedi, Hesham R.; Ashraf, Muhammad Zaman; Latif, Muhammad; Al-Harrasi, Ahmed
RSC Advances 13 (37) (202326229-26238 doi
 
Synthesis, characterization and biological evaluation of pyrazole-based benzene sulfonamides as inhibitors of human carbonic anhydrase II, IX and XII
Hussain, Tajamul; Ullah, Saif; Alrokayan, Salman; Alamery, Salman; Mohammed, Arif Ahmed; Ejaz, Syeda Abida; Aziz, Mubashir; Iqbal, Jamshed
RSC Advances 13 (27) (202318461-18479 doi
 
One-pot synthesis of pyrazolo[4,3-d]thiazole derivatives containing α-aminophosphonate as potential Mur A inhibitors against MDR pathogens with radiosterilization and molecular modeling simulation
Ragab, Ahmed; Ibrahim, Seham A.; Aboul-Magd, Dina S.; Baren, Mohamed H.
RSC Advances 13 (49) (202334756-34771 doi
 
Antimicrobial and antiviral evaluation of compounds from Holoptelea integrifolia: in silico supported in vitro study
Mohammed, Hala Sh; Taha, Eman F. S.; Mahrous, Fatma S.; Sabour, Rehab; Abdel-Aziz, Marwa M.; Ismail, Lotfy D.
RSC Advances 13 (46) (202332473-32486 doi
 
Pyrrolizine/indolizine-bearing (un)substituted isoindole moiety: design, synthesis, antiproliferative and MDR reversal activities, and in silico studies
AbdelSamad, Amr L.; El-Saadi, Mohammed T.; Gouda, Ahmed M.; AboulMagd, Asmaa M.
RSC Advances 13 (44) (202330753-30770 doi
 
Naturally occurring phenylethanoids and phenylpropanoids: antimalarial potential
Abdelmohsen, Usama Ramadan; Bayoumi, Soad A. L.; Mohamed, Nesma M.; Mostafa, Yaser A.; Ngwa, Che J.; Pradel, Gabriele; Farag, Salwa F.
RSC Advances 13 (38) (202326804-26811 doi
 
Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
Shalaby, Mona A.; Fahim, Asmaa M.; Rizk, Sameh A.
RSC Advances 13 (21) (202314580-14593 doi
 
Exploitation of multi-walled carbon nanotubes/Cu(ii)-metal organic framework based glassy carbon electrode for the determination of orphenadrine citrate
Kammoun, Ahmed K.; Abdelrahman, Mona H.; Khayyat, Ahdab N.; Elbaramawi, Samar S.; Ibrahim, Tarek S.; Abdallah, Nehad A.
RSC Advances 13 (44) (202331017-31026 doi
 
Anti-Alzheimer activity of new coumarin-based derivatives targeting acetylcholinesterase inhibition
Kamel, Nahla N.; Aly, Hanan F.; Fouad, Ghadha I.; Abd El-Karim, Somaia S.; Anwar, Manal M.; Syam, Yasmin M.; Elseginy, Samia A.; Ahmed, Kawkab A.; Booles, Hoda F.; Shalaby, Mohamed B.; Khalil, Wagdy K. B.; Sandhir, Rajat; Deshwal, Sonam; Rizk, Maha Z.
RSC Advances 13 (27) (202318496-18510 doi
 
Design, synthesis, and biological evaluation with molecular dynamics study of novel pyrazolo[3,4-d]pyrimidine derivatives as anti-cancer agents
Shaban, Rania M.; Samir, Nermin; Nissan, Yassin M.; Abouzid, Khaled A. M.
RSC Advances 13 (25) (202317074-17096 doi
 
Synthesis and biological evaluation of sulfamoyl benzamide derivatives as selective inhibitors for h-NTPDases
Zaigham, Zahid Hussain; Ullah, Saif; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed; Hassan, Abbas
RSC Advances 13 (30) (202320909-20915 doi
 
Low-molecular-weight anti-HIV-1 agents targeting HIV-1 capsid proteins
Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Onishi, Takato; Boku, Sayaka; Ishii, Takahiro; Miura, Yutaro; Shinohara, Kouki; Kishihara, Yuki; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
RSC Advances 13 (3) (20232156-2167 doi
 
Strebluses E–H, four new stilbene-like derivatives from the stems of Streblus ilicifolius
Le, Tho Huu; Dang, Phu Hoang; Nguyen, Hai Xuan; Do, Truong Nhat Van; Nguyen, Nhan Trung; Nguyen, Mai Thanh Thi
RSC Advances 13 (1) (2023570-574 doi
 
Novel 4-thiophenyl-pyrazole, pyridine, and pyrimidine derivatives as potential antitumor candidates targeting both EGFR and VEGFR-2; design, synthesis, biological evaluations, and in silico studies
Al-Muntaser, Samia M.; Al-Karmalawy, Ahmed A.; El-Naggar, Abeer M.; Ali, Ali Khalil; Abd El-Sattar, Nour E. A.; Abbass, Eslam M.
RSC Advances 13 (18) (202312184-12203 doi
 
Novel flurbiprofen clubbed oxadiazole derivatives as potential urease inhibitors and their molecular docking study
Ahmad, Sajjad; Khan, Momin; Alam, Aftab; Ajmal, Amar; Wadood, Abdul; Khan, Azim; AlAsmari, Abdullah F.; Alharbi, Metab; Alshammari, Abdulrahman; Shakoor, Abdul
RSC Advances 13 (37) (202325717-25728 doi
 
Potentiometric determination of mebeverine hydrochloride antispasmodic drug based on molecular docking with different ionophores host–guest inclusion as a theoretical study
Abdel-Raoof, Ahmed M.; Fouad, Manal M.; Rashed, Noha S.; Hosni, Noha Y. Z.; Elsonbaty, Ahmed; Abdel-Fattah, Ashraf
RSC Advances 13 (2) (20231085-1093 doi
 
New pyrazolopyridine and pyrazolothiazole-based compounds as anti-proliferative agents targeting c-Met kinase inhibition: design, synthesis, biological evaluation, and computational studies
Alamshany, Zahra M.; Algamdi, Eman M.; Othman, Ismail M. M.; Anwar, Manal M.; Nossier, Eman S.
RSC Advances 13 (19) (202312889-12905 doi
 
Synthesis of new class of indole acetic acid sulfonate derivatives as ectonucleotidases inhibitors
Khan Jadoon, Muhammad Siraj; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed
RSC Advances 13 (42) (202329496-29511 doi
 
Novel Piperazine-1,2,3-Triazole Leads for the Potential Treatment of Pancreatic Cancer
Sun, Jufeng; Baker, Jennifer R.; Russell, Cecilia; Pham, Hong Ngoc Thuy; Goldsmith, Chloe; Cossar, Peter; Sakoff, Jennette; Scarlett, Christopher; McCluskey, Adam
RSC Medicinal Chemistry (2023doi
 
Discovery of new 5-substituted-indole-2-carboxamides as dual epidermal growth factor receptor (EGFR)/cyclin dependent kinase-2 (CDK2) inhibitors with potent antiproliferative action
Mohamed, Fatma A. M.; Alakilli, Saleha Y. M.; El Azab, Eman Fawzy; Baawad, Faris A. M.; Shaaban, Esraa Ibrahim A.; Alrub, Heba Abu; Hendawy, Omnia; Gomaa, Hesham A. M.; Bakr, Adel G.; Abdelrahman, Mostafa H.; Trembleau, Laurent; Mohammed, Anber F.; Youssif, Bahaa G. M.
RSC Medicinal Chemistry (2023doi
 
Rational design, synthesis, molecular modeling, biological activity, and mechanism of action of polypharmacological norfloxacin hydroxamic acid derivatives
Kamal El-sagheir, Ahmad; Abdelmesseh Nekhala, Ireny; Abd El-Gaber, Mohammed; Aboraia, Ahmed; Persson, Jonatan; Schäfer, Ann-Britt; Wenzel, Michaela; Omar, Farghaly Abdelhamid
RSC Medicinal Chemistry (2023doi
 
Insights Into Targeting the SARS-CoV-2: Design, Synthesis, In Silico Studies and Antiviral Evaluation of New Dimethylxanthine Derivatives
Mohamed, Abdalla R.; Mostafa, Ahmed; El Hassab, Mahmoud A.; Hedeab, Gomaa M.; Mahmoud, Sara H.; George, Riham F.; Georgey, Hanan H.; Abdel Gawad, Nagwa M.; El-Ashrey, Mohamed K.
RSC Medicinal Chemistry (2023doi
 
The Rational Design of ARUK2007145, a Dual Inhibitor of the α and γ Isoforms of the Lipid Kinase Phosphatidylinositol 5-phosphate 4-kinase (PI5P4K)
Aldred, Gregory G.; Rooney, Timothy P. C.; Willems, Henriëtte M. G.; Boffey, Helen K.; Green, Christopher; Winpenny, David; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P.
RSC Medicinal Chemistry (2023doi
 
Pyridine based dual binding site aromatase (CYP19A1) inhibitors
Simons, Claire; Eissa, Ahmed; Powell, Lauren; Gee, Julia Margaret Wendy; Foster, Paul A.
RSC Medicinal Chemistry (2023doi
 
Designing Photoaffinity Tool Compounds for the Investigation of the DENV NS2B-NS3 Protease Allosteric Binding Pocket
Maus, Hannah; Gellert, Andrea; Englert, Olivia Regine; Chen, Jia-Xuan; Schirmeister, Tanja; Barthels, Fabian
RSC Medicinal Chemistry (2023doi
 
The Sulfonadyns: a class of aryl sulfonamides inhibiting dynamin I GTPase and clathrin mediated endocytosis are anti-seizure in animal models
Odell, Luke R.; Jones, Nigel C.; Chau, Ngoc; Robertson, Mark J.; Ambrus, Joseph I.; Deane, Fiona M.; Young, Kelly A.; Whiting, Ainslie; Xue, Jing; Prichard, Kate; Daniel, James A.; Gorgani, Nick N.; O'Brien, Terence J.; Robinson, Phillip J.; McCluskey, Adam
RSC Medicinal Chemistry (2023doi
 
Design, synthesis and antibacterial evaluation of a novel class of tetrahydrobenzothiophene derivatives
Lai, Lin; Yang, Jinhua; Sun, Wanlin; Su, Xiaoyan; Chen, Jun; Chen, Xinan; Pei, Shuchen
RSC Medicinal Chemistry (2023doi
 
Synthesis and anti-hepatocellular carcinoma evaluation of salicylic acid-modified indole trimethoxy flavonoid derivatives
Zou, Yang; Lu, Na; Yang, Xiaoyan; Xie, Zhizhong; Lei, Xiaoyong; Liu, Xingyun; Li, Yong; Huang, Sheng; Tang, Guotao; Wang, Zhe
RSC Medicinal Chemistry (2023doi
 
Improving binding entropy by higher ligand symmetry? – A case study with human matriptase
Hammerschmidt, Stefan J.; Maus, Hannah; Weldert, Annabelle C.; Gütschow, Michael; Kersten, Christian
RSC Medicinal Chemistry (2023doi
 
Development of anti-HBV agents targeting HBV capsid proteins
Kobayakawa, Takuya; Amano, Masayuki; Nakayama, Miyuki; Tsuji, Kohei; Ishii, Takahiro; Miura, Yutaro; Shinohara, Kouki; Yamamoto, Kenichi; Matsuoka, Masao; Tamamura, Hirokazu
RSC Medicinal Chemistry (2023doi
 
Dual roles of demethylation in cancer treatment and cardio-function recovery
Li, Xinuo; Shen, Dehong; Zhu, Zheying; Lyu, Dayin; He, Chang; Sun, Yuan; Li, Jinran; Lu, Qiulun; Wang, Guangji
Redox Biology (2023102785 doi
 
GSTP1-mediated S-glutathionylation of Pik3r1 is a redox hub that inhibits osteoclastogenesis through regulating autophagic flux
Ji, Xiaoxiao; Hong, Jianqiao; Yang, Weinan; Yao, Minjun; Wang, Jie; Jiang, Guangyao; Wang, Yibo; Li, Congsun; Lin, Jiyan; Mou, Haochen; Li, Chaozhong; Li, Sihao; Chen, Yazhou; Shi, Minming; Wang, Wei; Lu, Fei; Wu, Haobo; Zhao, Xiang; Qi, Yiying; Yan, Shigui
Redox Biology 61 (2023102635 doi
 
Release of hepatic xanthine oxidase (XO) to the circulation is protective in intravascular hemolytic crisis
Schmidt, Heidi M.; DeVallance, Evan R.; Lewis, Sara E.; Wood, Katherine C.; Annarapu, Gowtham K.; Carreño, Mara; Hahn, Scott A.; Seman, Madison; Maxwell, Brooke A.; Hileman, Emily A.; Xu, Julia Z.; Geldenhuys, Werner J.; Vitturi, Dario A.; Shiva, Sruti; Kelley, Eric E.; Straub, Adam C.
Redox Biology (2023102636 doi
 
Forecast and verification of the active compounds and latent targets of Guyuan decoction in treating frequently relapsing nephrotic syndrome based on network pharmacology
Wang, Haiyun; Shi, Junjie; Tang, Binbin; Liu, Yanfeng; Wang, Qili
Renal Failure 45 (1) (20232184654 doi
 
Phytochemical profiles and novel biofunctions of Dillenia ovata Wall. ex Hook.f. et Thomson: A Vietnamese indigenous medicinal plant
Doan, Manh Dung; Wang, San-Lang; Nguyen, Van Bon; Phan, Thi Kim Phung; Phan, Tu Quy; Nguyen, Tan Thanh; Nguyen, Thi Huyen; Nguyen, Quang Vinh; Nguyen, Anh Dzung
Research on Chemical Intermediates (2023doi
 
Novel polyhydroquinoline Schiff’s base derivatives: synthesis, characterization, in vitro α-glucosidase inhibitory, and molecular docking studies
Shahab, Nazish; Kong, Duanyang; Ali, Mumtaz; Alam, Aftab; Ur Rehman, Najeeb; Ullah, Saeed; Zainab, Zainab; Khan, Momin; Latif, Abdul; Shah, Masaud; Khan, Ajmal; Al-Harrasi, Ahmed; Ahmad, Manzoor
Research on Chemical Intermediates (2023doi
 
Design, synthesis and antiproliferative evaluation of lipidated 1,3-diaryl propenones and their cyclized pyrimidine derivatives as tubulin polymerization inhibitors
Ali, Fatma Elzahraa; Salem, Ola I. A.; El-Mokhtar, Mohamed A.; Aboraia, Ahmed S.; Abdel-Moty, Samia G.; Abdel-Aal, Abu-Baker M.
Results in Chemistry 6 (2023101016 doi
 
Substrates Incorporating Unnatural Amino Acids Are Separately Detectable for Chymotrypsin and Subtilisin with Similar Specificity
Yamawaki, Yuuki; Kato, Tamaki
Results in Chemistry (2023101217 doi
 
Prenylated Flavonoids from Dalea genus as Xanthine oxidase inhibitors: in vitro bioactivity evaluation and molecular docking studies
Santi, M. D.; Bedoya Aguirre, E.; Negro, M. F.; Paulino Zunini, M.; Peralta, M. A.; Ortega, M. G.
Results in Chemistry (2023101115 doi
 
Synthesis, characterization, and biological evaluation of some metal complexes containing N and S donor atoms
Saiyed, Tanzimjahan A.; Adeyemi, Jerry O.; Singh, Moganavelli; Okafor, Sunday N.; Onwudiwe, Damian C.
Results in Chemistry (2023101052 doi
 
In Vitro Cytotoxic Potential of Ethanol Extract of Dictyopteris acrostichoides Against Human Cancer Cells
Attia, Eman Zekry; Abdel-Rahman, Iman A. M.; Aly, Omar M.; Saber, Hani; Rushdi, Mohammed I.; Abdelmohsen, Usama Ramadan
Revista Brasileira de Farmacognosia (2023doi
 
Metabolomic Profiling and Cytotoxic Activity of Launaea nudicaulis: Molecular Docking with Topoisomerases
Elhawary, Seham; Hassan, Marwa H. A.; El-desoucky, Shimaa Ibrahim; Elwekeel, Ahlam; Mohamed, Enas I. A.; Abdelmohsen, Usama Ramadan; Hassan, Hossam M.; Mohammed, Rabab
Revista Brasileira de Farmacognosia (2023doi
 
N-Arylacetamide derivatives of methyl 1,2-benzothiazine-3-carboxylate as potential drug candidates for urease inhibition
Hina, Sajila; Zaib, Sumera; Uroos, Maliha; Zia-ur-Rehman, Muhammad; Munir, Rubina; Riaz, Huma; Syed, Quratulain; Abidi, Syed Hussain Imam
Royal Society Open Science 10 (4) (2023230104 doi
 
Synthesis and Biological Activities of Some 3,5-Disubstituted-6-Oxo-1,2,4-Triazine-2-Thiocarboxamide Derivatives as Anti-Breast Cancer (MCF) and α-Glucosidase Inhibitors
Ghaferah, H. Al-Hazmi; Manar, G. Salem
Russian Journal of Bioorganic Chemistry (2023doi
 
Synthesis, Biological Evaluation, and Molecular Docking Study of New Pyrazoline-Based Compounds
Al-halki, A. A.; Al-amshany, Z. M.; Tashkandi, N. Y.; El-shishtawy, R. M.
Russian Journal of General Chemistry 93 (10) (20232608-2620 doi
 
1,2,3-Benzotriazoles as Potential Leads for Gastric and Peptic Ulcer Management. In Vitro Urease Inhibitory Activity and Molecular Docking Study
Hameed, Sh; Kanwal; Salar, U.; Lateef, M.; Wadood, A.; Taha, M.; Rehman, A. Ur; Khan, Kh M.
Russian Journal of Organic Chemistry 59 (9) (20231563-1576 doi
 
Synthesis and Antimicrobial, Antioxidant, ADME-T, and Molecular Docking Studies of Imidazo[1,2-a]pyridine Derivatives
Koudad, M.; Dadou, S.; Abrigach, F.; Aatiaoui, A. El; Azzouzi, M.; Oussaid, A.; Benchat, N.; Allali, M.; Karrouchi, K.
Russian Journal of Organic Chemistry 59 (7) (20231237-1247 doi
 
Synthesis and Molecular Docking Study of Bis-Indolylmethane Thiourea Derivatives as Anti-Alzheimer Agents
Ullah, H.; Bibi, U.; Hussain, A.; Sarfraz, M.; Rahim, F.; Hayat, S.; Zada, H.; Khan, F.; Wadood, A.
Russian Journal of Organic Chemistry 59 (1) (2023181-189 doi
 
Synthesis, β-Glucuronidase Inhibitory Activity, and Molecular Docking Study of Oxazole Derivatives
Ullah, H.; Zada, H.; Hayat, S.; Sarfraz, M.; Khan, F.; Gul, Z.; Rahim, F.; Ullah, M.; Khan, M. U.; Ullah, S.; Wadood, A.; Rehman, A.
Russian Journal of Organic Chemistry 59 (1) (2023174-180 doi
 
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey
Edros, R.; Feng, T. W.; Dong, R. H.
SAR and QSAR in Environmental Research (20231-26 doi
 
α-Glucosidase and α-Amylase Inhibitory Activity of Flavonols from Stenochlaena palustris (Burm.f.) Bedd
Hendra, Rudi; Kerry Army, Monika; Frimayanti, Neni; Yuda Teruna, Hilwan; Abdulah, Rizky; Satia Nugraha, Ari
Saudi Pharmaceutical Journal (2023101940 doi
 
In vitro anti-inflammatory, antidiabetic, antibacterial, and in silico studies of Ferruginan A isolated from Olea ferruginea Royle (Oleaceae)
Rauf, Abdur; Aljohny, Bassam Oudh; Rashid, Umer; Anwar, Yasir; Shah, Zafar Ali; Muhammad, Naveed; Khalil, Anees Ahmed; Khalid, Ahood; Rehman, Gauhar
Saudi Pharmaceutical Journal 31 (12) (2023101868 doi
 
Phytochemical characterization and anti-arthritic potential of Croton bonplandianus leaves extract: In-vivo and in-silico approach
Javed, Erum; Majeed Khan, Humaira; Shahzad, Qumar; Shahzad, Yasser; Yasin, Hina; Ul-Haq, Zaheer; Manzoor, Mobina; Ghori, Muhammad Usman; Alanazi, Amer M.; Khan, Azmat Ali
Saudi Pharmaceutical Journal (2023101860 doi
 
Dermato-cosmeceutical properties of Pseudobombax ellipticum (Kunth) Dugand: Chemical profiling, in vitro and in silico studies
Fikry, Eman; Mahdi, Ismail; Buğra Ortaakarsu, Ahmet; Tawfeek, Nora; Adhiambo Ochieng, Melvin; Ben Bakrim, Widad; Ao Abdelfattah, Mohamed; Omari, Khaled W.; Mahmoud, Mona F.; Sobeh, Mansour
Saudi Pharmaceutical Journal (2023101778 doi
 
Benzo[g]quinazolines as antifungal against candidiasis: screening, molecular docking, and QSAR investigations
Abuelizz, Hatem A.; Bakheit, Ahmed H.; Al-Agamy, Mohamed H.; Rashid, Harunor; Mostafa, Gamal A. E.; Al-Salahi, Rashad
Saudi Pharmaceutical Journal (2023doi
 
Peptide-guided lipid nanoparticles deliver mRNA to the neural retina of rodents and nonhuman primates
Herrera-Barrera, Marco; Ryals, Renee C.; Gautam, Milan; Jozic, Antony; Landry, Madeleine; Korzun, Tetiana; Gupta, Mohit; Acosta, Chris; Stoddard, Jonathan; Reynaga, Rene; Tschetter, Wayne; Jacomino, Nick; Taratula, Oleh; Sun, Conroy; Lauer, Andreas K.; Neuringer, Martha; Sahay, Gaurav
Science Advances 9 (2) (2023eadd4623 doi
 
Self-adjuvant Astragalus polysaccharide-based nanovaccines for enhanced tumor immunotherapy: a novel delivery system candidate for tumor vaccines
Li, Nan; Zhang, Yun; Han, Miaomiao; Liu, Tian; Wu, Jinjia; Xiong, Yingxia; Fan, Yikai; Ye, Fan; Jin, Bing; Zhang, Yinghua; Sun, Guibo; Sun, Xiaobo; Dong, Zhengqi
Science China Life Sciences (2023doi
 
Design of a novel chimeric peptide via dual blockade of CD47/SIRPα and PD-1/PD-L1 for cancer immunotherapy
Hu, Zheng; Li, Wanqiong; Chen, Shaomeng; Chen, Danhong; Xu, Ran; Zheng, Danlu; Yang, Xin; Li, Shuzhen; Zhou, Xiuman; Niu, Xiaoshuang; Xiao, Youmei; He, Zhuoying; Li, Huihao; Liu, Juan; Sui, Xinghua; Gao, Yanfeng
Science China Life Sciences (2023doi
 
Cytoplasmic isoleucyl tRNA synthetase as an attractive multistage antimalarial drug target
Istvan, Eva S.; Guerra, Francisco; Abraham, Matthew; Huang, Kuo-Sen; Rocamora, Frances; Zhao, Haoshuang; Xu, Lan; Pasaje, Charisse; Kumpornsin, Krittikorn; Luth, Madeline R.; Cui, Haissi; Yang, Tuo; Palomo Diaz, Sara; Gomez-Lorenzo, Maria G.; Qahash, Tarrick; Mittal, Nimisha; Ottilie, Sabine; Niles, Jacquin; Lee, Marcus C.  S; Llinas, Manuel; Kato, Nobutaka; Okombo, John; Fidock, David A.; Schimmel, Paul; Gamo, Francisco Javier; Goldberg, Daniel E.; Winzeler, Elizabeth A.
Science Translational Medicine 15 (686) (2023eadc9249 doi
 
The RSVPreF3-AS01 vaccine elicits broad neutralization of contemporary and antigenically distant respiratory syncytial virus strains
Sacconnay, Lionel; De Smedt, Jonathan; Rocha-Perugini, Vera; Ong, Edison; Mascolo, Romuald; Atas, Anne; Vanden Abeele, Carline; de Heusch, Magali; De Schrevel, Nathalie; David, Marie-Pierre; Bouzya, Badiaa; Stobbelaar, Kim; Vanloubbeeck, Yannick; Delputte, Peter L.; Mallett, Corey P.; Dezutter, Nancy; Warter, Lucile
Science Translational Medicine 15 (710) (2023eadg6050 doi
 
An integrated assessment of ecological and human health risks of per- and polyfluoroalkyl substances through toxicity prediction approaches
Hamid, Naima; Junaid, Muhammad; Manzoor, Rakia; Sultan, Marriya; Chuan, Ong Meng; Wang, Jun
Science of The Total Environment (2023167213 doi
 
Adverse effects of contamination by fipronil and its derivatives on growth, molting, and gene expression in the mysid crustacean, Americamysis bahia, in Japanese estuaries
Uchida, Masaya; Mizukawa, Hazuki; Hirano, Masashi; Tominaga, Nobuaki; Arizono, Koji; Ishibashi, Hiroshi
Science of The Total Environment (2023164595 doi
 
Adverse effects of sulfamethoxazole on locomotor behavior and lipid metabolism by inhibiting acetylcholinesterase and lipase in Daphnia magna
Zhang, Yuming; Xiu, Wenjie; Yan, Miao; Guo, Xinrui; Ni, Zhihua; Gu, Jihai; Tang, Ting; Liu, Fengsong
Science of The Total Environment (2023164631 doi
 
Ecotoxicological evaluation of oxidative stress-mediated neurotoxic effects, genetic toxicity, behavioral disorders, and the corresponding mechanisms induced by fluorene-contaminated soil targeted to earthworm (Eisenia fetida) brain
He, Falin; Liu, Rutao; Tian, Guang; Qi, Yuntao; Wang, Tingting
Science of The Total Environment 871 (2023162014 doi
 
Response pathways of superoxide dismutase and catalase under the regulation of triclocarban-triggered oxidative stress in Eisenia foetida: Comprehensive mechanism analysis based on cytotoxicity and binding model
Cui, Zhihan; He, Falin; Li, Xiangxiang; Li, Yuze; Huo, Chengqian; Wang, Hao; Qi, Yuntao; Tian, Guang; Zong, Wansong; Liu, Rutao
Science of The Total Environment 854 (2023158821 doi
 
In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease
El fadili, Mohamed; Er-rajy, Mohammed; Abdalla, Mohnad; Abuelizz, Hatem A.; Zarougui, Sara; Alkhulaifi, Fadwa Mohammed; Alahmady, Nada F.; Shami, Ashwag; Elhalaoui, Menana
Scientific African (2023e02048 doi
 
In silico study of (thio)xanthones-mediated P-glycoprotein activation
Veiga-Matos, J.; dos Santos, D. J. V. A.; Sousa, E.; Prieto Vicente, M.; Remião, F.; Silva, R.
Scientific Letters 1 (Sup 1) (2023doi
 
In Vitro Detection of S100B and Severity Evaluation of Traumatic Brain Injury Based on Biomimetic Peptide-Modified Nanochannels
Zhang, Wenyuan; Zhang, Jianrui; Wang, Yijun; Wang, Senyao; Wu, Yitian; Zhang, Wenchang; Wu, Minghui; Wang, Li; Xu, Guoheng; Deng, Fuan; Liu, Wenchao; Liu, Zhengwei; Chen, Lu; Xiao, Kai; Zhang, Lu
Small n/a (n/a) (20232306809 doi
 
Hypoglycemic, anti-inflammatory, and anti-aging potential of Canthium coromandelicum (Burm.f.) Alston leaf extracts: In vitro and in silico ADMET studies
Amalraj, Singamoorthy; Gurav, Shailendra S.; Kalaskar, Mohan G.; Maroyi, Alfred; Ayyanar, Muniappan
South African Journal of Botany 161 (2023377-387 doi
 
Wound healing potential of Narcissus pseudonarcissus L. bulbs supported with chemical and molecular docking investigations
Boshra, Youstina Refaat; Mostafa, Yaser A.; Hamed, Ashraf Nageeb Elsayed; Desoukey, Samar Yehia; Fahim, John Refaat
South African Journal of Botany 157 (2023490-501 doi
 
Chemical composition and in vivo/in silico anti-inflammatory activity of an antioxidant, non-toxic essential oil from Thymus algeriensis Boiss & Reut
Righi, Nadjat; Deghima, Amirouche; Ismail, Daoud; Fernandes, Pedro A. R.; Baali, Faiza; Boumerfeg, Sabah; Baghiani, Abderrahmane; Coimbra, Manuel A.; Coelho, Elisabete
South African Journal of Botany 157 (202364-74 doi
 
An emerging flavone glycoside from Phyllanthus emblica L.: As promiscuous enzyme inhibitor and potential therapeutic in chronic diseases
Omar, Rowida M.; Badria, Farid A.; Galala, Amal A.
South African Journal of Botany 153 (2023290-296 doi
 
A comparative analysis of leaf essential oil profile, in vitro biological properties and in silico studies of four Indian Guava (Psidium guajava L.) cultivars, a promising source of functional food
Raj, M. Sam Arul; Santhi, V. P.; Amalraj, S.; Murugan, R.; Gangapriya, P.; Pragadheesh, V. S.; Sundaresan, V.; Gurav, S. S.; Paramaguru, P.; Arulmozhian, R.; Ayyanar, M.
South African Journal of Botany 153 (2023357-369 doi
 
New neuroprotective sesquiterpene lactate esters from carotol biotransformation
Soliman, Amal F.; Abdel Bar, Fatma M.; Sallam, Amal; Galala, Amal A.
South African Journal of Botany 153 (2023163-171 doi
 
Eco-friendly-assessed micellar-fluorimetric platform for concurrent analysis of empagliflozin and prucalopride succinate in biological fluids: Docking simulation
Nour, Israa M.; Mohamed, Ahmed R.; Hasan, Mohamed A.; Badrawy, Mohamed
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 296 (2023122715 doi
 
Synthesis, crystal structure, spectroscopic and computational investigations of the newly synthesized Schiff bases scaffold as enzyme inhibitor
Asam Raza, Muhammad; Farwa, Umme; Ashraf, Adnan; Berrin ÇInar, Emine; Yesilbag, Semanur; Agar, Erbil; Al-Sehemi, Abdullah G.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023122864 doi
 
Micellar-enhanced and green-assessed first-derivative synchronous spectrofluorimetric approach for concurrent determination of alfuzosin hydrochloride and solifenacin succinate in different matrices: Docking simulation
Sayed, Rania A.; Mohamed, Ahmed R.; Shalaby, Abdalla; Ibrahim, Hany
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023122442 doi
 
Potential toxicity of bisphenol A to α-chymotrypsin and the corresponding mechanisms of their binding
Guo, Shuqi; Zhao, Qiang; Li, Yuze; Chu, Shanshan; He, Falin; Li, Xiangxiang; Sun, Ning; Zong, Wansong; Liu, Rutao
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 285 (2023121910 doi
 
Perception of the interaction behavior between pepsin and the antimicrobial drug secnidazole with combined experimental spectroscopy and computer-aided techniques
Osman, Mohamed M.; El-Shaheny, Rania; Ibrahim, Fawzia A.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023122336 doi
 
Synthesis, antiproliferative evaluation and in silico studies of a novel steroidal spiro morpholinone
Cobos-Ontiveros, Luis A.; Romero-Hernández, Laura L.; Mastranzo-Sánchez, Eduardo B.; Colín-Lozano, Blanca; Puerta, Adrián; Padrón, José M.; Merino-Montiel, Penélope; Vega Baez, Jose Luis; Montiel-Smith, Sara
Steroids 192 (2023109173 doi
 
Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation
Aboelnga, Mohamed M.; Gauld, James W.
Structural Chemistry (2023doi
 
K2CO3-nanoparticles catalyzed the synthesis of 3-arylidine imidazo[1,2-c]pyrimidine candidates: Cytotoxic activity and docking study
Mohammed, Samar M.; Masry, Asmaa A.; Moustafa, Ahmed H.; El-Sayed, Hassan A.; Gad, Emad M.; Morsy, Hesham A.
Synthetic Communications (20231-14 doi
 
Predicting Human Bioavailability of Subcutaneously Administered Monoclonal Antibodies Using Non-human Primate Linear Clearance and Antibody Isoelectric Point
Zou, Peng
The AAPS Journal 25 (4) (202353 doi
 
Predicting Human Bioavailability of Subcutaneously Administered Fusion Proteins and Monoclonal Antibodies Using Human Intravenous Clearance or Antibody Isoelectric Point
Zou, Peng
The AAPS Journal 25 (3) (202331 doi
 
Adenine nucleotide translocase: Current knowledge in post-translational modifications, regulations and pathological implications for human diseases
Chen, Yingfei; Wu, Leshuang; Liu, Jun; Ma, Li; Zhang, Wenli
The FASEB Journal 37 (6) (2023e22953 doi
 
Talcarpones A and B: bisnaphthazarin-derived metabolites from the Australian fungus Talaromyces johnpittii sp. nov. MST-FP2594
Lacey, Alastair E.; Minns, Scott A.; Chen, Rachel; Vuong, Daniel; Lacey, Ernest; Kalaitzis, John A.; Tan, Yu Pei; Shivas, Roger G.; Butler, Mark S.; Piggott, Andrew M.
The Journal of Antibiotics (2023doi
 
The potential target of bithionol against Staphylococcus aureus: design, synthesis and application of biotinylated probes Bio-A2
Luo, Yue; Wen, Zewen; Xiong, Yanpeng; Chen, Xuecheng; Shen, Zonglin; Li, Peiyu; Peng, Yalan; Deng, Qiwen; Yu, Zhijian; Zheng, Jinxin; Han, Shiqing
The Journal of Antibiotics (2023doi
 
Analysis of thermostability for seven Phe to Ala and six Pro to Gly mutants in the Fab constant region of adalimumab
Yoshikawa, Moeka; Nakamura, Hitomi; Oda-Ueda, Naoko; Ohkuri, Takatoshi
The Journal of Biochemistry (2023mvad047 doi
 
Structural and energetic basis for differential binding of Ebola and Marburg virus glycoproteins to a bat-derived Niemann-Pick C1 protein
Igarashi, Manabu; Hirokawa, Takatsugu; Takada, Ayato
The Journal of Infectious Diseases (2023jiad120 doi
 
Interaction of Odoroside A, A Known Natural Cardiac Glycoside, with Na+/K+-ATPase
Takada, Yohei; Kaneko, Kazuhiro; Kawakami, Yoshiyuki
The Journal of Membrane Biology (2023doi
 
Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery
Hasan, Md Nazmul; Ray, Manisha; Saha, Arjun
The Journal of Physical Chemistry B (2023doi
 
From De Novo Design to Redesign: Harnessing Computational Protein Design for Understanding SARS-CoV-2 Molecular Mechanisms and Developing Therapeutics
Padhi, Aditya K.; Kalita, Parismita; Maurya, Shweata; Poluri, Krishna Mohan; Tripathi, Timir
The Journal of Physical Chemistry B (2023doi
 
Accurate Dimension Prediction for Low-Dimensional Organic–Inorganic Halide Perovskites via a Self-Established Machine Learning Strategy
Yuan, Songyang; Liu, Yulin; Lan, Jing; Yang, Wenjian; Xiong, Hui; Li, Wenzhe; Fan, Jiandong
The Journal of Physical Chemistry Letters (20237323-7330 doi
 
Structure-based virtual screening identifies small-molecule inhibitors of O-fucosyltransferase SPINDLY in Arabidopsis
Aizezi, Yalikunjiang; Zhao, Hongming; Zhang, Zhenzhen; Bi, Yang; Yang, Qiuhua; Guo, Guangshuo; Zhang, Hongliang; Guo, Hongwei; Jiang, Kai; Wang, Zhi-Yong
The Plant Cell (2023koad299 doi
 
An unexpected hydratase synthesizes the green light­-absorbing pigment fucoxanthin
Cao, Tianjun; Bai, Yu; Buschbeck, Paul; Tan, Qiaozhu; Cantrell, Michael B.; Chen, Yinjuan; Jiang, Yanyou; Liu, Run-Zhou; Ries, Nana K.; Shi, Xiaohuo; Sun, Yan; Ware, Maxwell A.; Yang, Fenghua; Zhang, Huan; Han, Jichang; Zhang, Lihan; Huang, Jing; Lohr, Martin; Peers, Graham; Li, Xiaobo
The Plant Cell (2023koad116 doi
 
PbrbZIP15 promotes sugar accumulation in pear via activating the transcription of the glucose isomerase gene PbrXylA1
Jia, Luting; Zhang, Xu; Zhang, Zan; Luo, Weiqi; Nambeesan, Savithri U.; Li, Qionghou; Qiao, Xin; Yang, Bing; Wang, Libin; Zhang, Shaoling
The Plant Journal n/a (n/a) (2023doi
 
Synthesis and Characterisation of Chickpea Peptides-Zinc Chelates Having ACE2 Inhibitory Activity
Mukhamedov, Nurkhodja; Asrorov, Akmal; Yashinov, Ansor; Kayumov, Muzaffar; Wali, Ahmidin; Mirzaakhmedov, Sharafitdin; Aisa, Haji Akber; Yili, Abulimiti
The Protein Journal (2023doi
 
Exploring Cardiac Impact of Oral Nicotine Exposure in a Transplantable Neoplasm Mice Model: Insights from Biochemical Analysis, Morphometry, and Molecular Docking: Chlorella vulgaris Green Algae Support
Mohamed, Amany Abdel-Rahman; Moustafa, Gihan G.; El Bohy, Khlood M.; Saber, Taghred M.; Metwally, Mohamed M. M.; El Desoukey Mohammed, Heba; El-Far, Ali H.; Alotaibi, Badriyah S.; Alosaimi, Manal; Abuzahrah, Samah S.; Alqahtani, Leena S.
Toxicology (2023153629 doi
 
LC–ESI–MS phenolic contents assessment, antioxidant, and protective ability of Punica granatum root bark extract against ethanol-induced gastric ulcer in rats: in silico H+, K+-ATPase inhibitory pathway study
Alimi, Hichem; Mabrouk, Faten Haj; Zouari, Nacim; Sakly, Mohsen; Rhouma, Khémais Ben
Toxicology Research (2023tfad006 doi
 
Estimating drug-induced liver injury risk by in vitro molecular initiation response and pharmacokinetic parameters for during early drug development
Nukaga, Takumi; Takemura, Akinori; Endo, Yuka; Uesawa, Yoshihiro; Ito, Kousei
Toxicology Research (2023tfac083 doi
 
Inhibitors of SARS-CoV-2 main protease: Biological efficacy and toxicity aspects
Viskupicova, Jana; Rezbarikova, Petronela; Kovacikova, Lucia; Kandarova, Helena; Majekova, Magdalena
Toxicology in Vitro (2023105640 doi
 
Application of computational methods in the design of molecularly imprinted polymers (review)
Mohsenzadeh, Enayat; Ratautaite, Vilma; Brazys, Ernestas; Ramanavicius, Simonas; Zukauskas, Sarunas; Plausinaitis, Deivis; Ramanavicius, Arunas
TrAC Trends in Analytical Chemistry (2023117480 doi
 
Recent advances and application of machine learning in food flavor prediction and regulation
Ji, Huizhuo; Pu, Dandan; Yan, Wenjing; Zhang, Qingchuan; Zuo, Min; Yuyu, Zhang
Trends in Food Science & Technology (2023doi
 
Targeting galectin-3 in inflammatory and fibrotic diseases
Bouffette, Selena; Botez, Iuliana; De Ceuninck, Frédéric
Trends in Pharmacological Sciences (2023doi
 
Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field
Frimayanti, Neni; Octaviani, Melzi; Wulandari, Gety; Zamri, Adel
Trends in Sciences 20 (8) (20235593 doi
 
Inhibiting thioredoxin glutathione reductase is a promising approach to controlling Cryptocaryon irritans infection in fish
Zhong, Zhihong; Li, Han; Li, Zhicheng; Cao, Jizhen; Wang, Chenxi; Luo, Zhi; Wang, Baotun; Zhuang, Jingyu; Han, Qing; Li, Anxing
Veterinary Parasitology (2023109972 doi
 
Identification of potential oligo-1,6-glucosidase inhibitors in Distichochlamys citrea M.F. Newman essential oil
Bui, Thanh Q.; Hai, Nguyen Thi Thanh; My, Tran Thi Ai; Phu, Nguyen Vinh; Quy, Phan Tu; Triet, Nguyen Thanh; Van Chen, Tran; Pham, Duy Toan; De Tran, Van; Dat, Ton That Huu; Nhung, Nguyen Thi Ai
Vietnam Journal of Chemistry n/a (n/a) (2023doi
 
In silico screening of SARS-CoV2 helicase using African natural products: Docking and molecular dynamics approaches
Knany, Hamada R.; Elsabbagh, Sherif A.; Shehata, Moustafa A.; Eldehna, Wagdy M.; Bekhit, Adnan A.; Ibrahim, Tamer M.
Virology (2023109863 doi
 
Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaks
Kandwal, Shubhangi; Fayne, Darren
Virology (2023doi
 
Superior anti-pulmonary viral potential of Natrialba sp. M6-producing surfactin and C50 carotenoid pigment with unveiling its action modes
Hegazy, Ghada E.; Abu-Serie, Marwa M.; Soliman, Nadia A.; Teleb, Mohamed; Abdel-Fattah, Yasser R.
Virology Journal 20 (1) (2023249 doi
 
A study on the effect of natural products against the transmission of B.1.1.529 Omicron
Alkafaas, Samar Sami; Abdallah, Abanoub Mosaad; Hussien, Aya Misbah; Bedair, Heba; Abdo, Mahmoud; Ghosh, Soumya; Elkafas, Sara Samy; Apollon, Wilgince; Saki, Morteza; Loutfy, Samah A.; Onyeaka, Helen; Hessien, Mohamed
Virology Journal 20 (1) (2023191 doi
 
Effect of Environmental Factors on Performance of Bioreactor with Immobilized Petroleum-Degrading Bacteria Beads
Liu, Yixuan; Dun, Yue; Xue, Jianliang; Gao, Yu; Cheng, Dongle; Qiao, Yanlu; Zhang, Linlin
Water, Air, & Soil Pollution 234 (8) (2023532 doi
 
Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies
Medimagh, Mouna; Ben Mleh, Cherifa; Issaoui, Noureddine; Raja, Murugesan; Kazachenko, Aleksandr S.; Al-Dossary, Omar M.; Roisnel, Thierry; Kumar, Naveen; Marouani, Houda
Zeitschrift für Physikalische Chemie (2023doi
 
Differential interaction patterns of opioid analgesics with µ opioid receptors correlate with ligand-specific voltage sensitivity
Kirchhofer, Sina B.; Lim, Victor Jun Yu; Ernst, Sebastian; Karsai, Noemi; Julia, Ruland G.; Canals, Meritxell; Kolb, Peter; Bünemann, Moritz
eLife 12 (2023e91291 doi
 
Structure-affinity and structure-residence time relationships of macrocyclic Gαq protein inhibitors
Voss, Jan H.; Crüsemann, Max; Bartling, Christian R. O.; Kehraus, Stefan; Inoue, Asuka; König, Gabriele M.; Strømgaard, Kristian; Müller, Christa E.
iScience (2023doi
 
A novel IRE1 kinase inhibitor for adjuvant glioblastoma treatment
Pelizzari-Raymundo, Diana; Doultsinos, Dimitrios; Pineau, Raphael; Sauzay, Chloé; Koutsandreas, Thodoris; Langlais, Timothy; Carlesso, Antonio; Gkotsi, Elena; Negroni, Luc; Avril, Tony; Chatziioannou, Aristotelis; Chevet, Eric; Eriksson, Leif A.; Guillory, Xavier
iScience (2023doi
 
Genetics of tolerance in honey bees to the neonicotinoid clothianidin
Tsvetkov, Nadejda; Bahia, Simran; Calla, Bernarda; Berenbaum, May R.; Zayed, Amro
iScience (2023doi
 
TRYBE®: an Fc-free antibody format with three monovalent targeting arms engineered for long in vivo half-life
Davé, Emma; Durrant, Oliver; Dhami, Neha; Compson, Joanne; Broadbridge, Janice; Archer, Sophie; Maroof, Asher; Whale, Kevin; Menochet, Karelle; Bonnaillie, Pierre; Barry, Emily; Wild, Gavin; Peerboom, Claude; Bhatta, Pallavi; Ellis, Mark; Hinchliffe, Matthew; Humphreys, David P.; Heywood, Sam P.
mAbs 15 (1) (20232160229 doi
 
Generation and engineering of potent single domain antibody-based bispecific IL-18 mimetics resistant to IL-18BP decoy receptor inhibition
Lipinski, Britta; Unmuth, Laura; Arras, Paul; Becker, Stefan; Bauer, Christina; Toleikis, Lars; Krah, Simon; Doerner, Achim; Yanakieva, Desislava; Boje, Ammelie Svea; Klausz, Katja; Peipp, Matthias; Siegmund, Vanessa; Evers, Andreas; Kolmar, Harald; Pekar, Lukas; Zielonka, Stefan
mAbs 15 (1) (20232236265 doi
 
Ranking mAb–excipient interactions in biologics formulations by NMR spectroscopy and computational approaches
Zhang, Chunting; Gossert, Steven T.; Williams, Jonathan; Little, Michael; Barros, Marilia; Dear, Barton; Falk, Bradley; Kanthe, Ankit D.; Garmise, Robert; Mueller, Luciano; Ilott, Andrew; Abraham, Anuji
mAbs 15 (1) (20232212416 doi
 
Small-Molecule Inhibitor of Flaviviral NS3-NS5 Interaction with Broad-Spectrum Activity and Efficacy In Vivo
Celegato, Marta; Sturlese, Mattia; Vasconcelos Costa, Vivian; Trevisan, Marta; Lallo Dias Angélica, Samer; Souza Passos Ingredy, Beatriz; Queiroz-Junior Celso, Martins; Messa, Lorenzo; Favaro, Annagiulia; Moro, Stefano; Teixeira Mauro, Martins; Loregian, Arianna; Mercorelli, Beatrice
mBio 0 (0) (2023e03097-22 doi
 
Cell division factor ZapE regulates Pseudomonas aeruginosa biofilm formation by impacting the pqs quorum sensing system
Liu, Xi; Jia, Minlu; Wang, Jing; Cheng, Hang; Cai, Zhao; Yu, Zhaoxiao; Liu, Yang; Ma, Luyan Z.; Zhang, Lianhui; Zhang, Yingdan; Yang, Liang
mLife n/a (n/a) (2023doi
 
The Phospholipase A1 Activity of Glycerol Ester Hydrolase (Geh) Is Responsible for Extracellular 2-12(S)-Methyltetradecanoyl-Lysophosphatidylglycerol Production in Staphylococcus aureus
Subramanian, Chitra; Frank Matthew, W.; Yun, My-Kyung; Rock Charles, O.
mSphere 0 (0) (2023e00031-23 doi
 
Synthesis of new class of indole acetic acid sulfonate derivatives as ectonucleotidases inhibitors
Khan Jadoon, Muhammad Siraj; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed
RSC advances 13 (42) (202329496-29511 doi
 
Comparison of Docking Scoring Functions by InterCriteria Analysis on a Set of Protein Targets Related to Alzheimer and Parkinson Diseases
Sotirov, Sotir; Pencheva, Tania; Kacprzyk, Janusz; Atanassov, Krassimir T.; Sotirova, Evdokia; Ribagin, Simeon; Alov, Petko; Pajeva, Ilza; Tsakovska, Ivanka; Pencheva, Tania
Recent Contributions to Bioinformatics and Biomedical Sciences and Engineering Springer Nature Switzerland (202398-110 doi
 
Small-molecule exhibits anti-tumor activity by targeting the RNA m6A reader IGF2BP3 in ovarian cancer
Shu, Chang; Gu, Mao-Hong; Zeng, Cheng; Shao, Wen-Gui; Li, Hai-Yang; Ma, Xin-Hua; Li, Mu-Xing; Cao, Yuan-Yuan; Zhang, Meng-Jie; Zhao, Wei; Zhao, Shu-Li
American journal of cancer research 13 (10) (20234888-4902
 
Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying
Dieplinger, Johanna; Moser, Christina; König, Gerhard; Pinto, Joana T.; Paudel, Amrit
Pharmaceutics 15 (10) (2023doi
 
Evaluation of Acute and Sub-Acute Toxicity, Oxidative Stress and Molecular Docking of Two Nitrofuranyl Amides as Promising Anti-Tuberculosis Agents
Dimitrov, Simeon; Slavchev, Ivaylo; Simeonova, Rumyana; Mileva, Milka; Pencheva, Tania; Philipov, Stanislav; Georgieva, Almira; Tsvetanova, Elina; Teneva, Yoanna; Rimpova, Nadezhda; Dobrikov, Georgi; Valcheva, Violeta
Biomolecules 13 (8) (2023doi
 
Urinary ACE Phenotyping as a Research and Diagnostic Tool: Identification of Sex-Dependent ACE Immunoreactivity
Kozuch, Alexander J.; Petukhov, Pavel A.; Fagyas, Miklos; Popova, Isolda A.; Lindeblad, Matthew O.; Bobkov, Alexander P.; Kamalov, Armais A.; Toth, Attila; Dudek, Steven M.; Danilov, Sergei M.
Biomedicines 11 (3) (2023doi
 
Design, Synthesis, and Biological Evaluation of Indole-2-carboxamides as Potential Multi-Target Antiproliferative Agents
Al-Wahaibi, Lamya H.; Mohammed, Anber F.; Abdelrahman, Mostafa H.; Trembleau, Laurent; Youssif, Bahaa G. M.
Pharmaceuticals 16 (7) (2023doi
 
Computational Modeling of Kinase Inhibitors as Anti-Alzheimer Agents
Roy, Kunal; De, Priyanka; Roy, Kunal
Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023127-163 doi
 
Synthesis of New Triazole-Based Thiosemicarbazone Derivatives as Anti-Alzheimer’s Disease Candidates: Evidence-Based In Vitro Study
Rahim, Fazal; Ullah, Hayat; Taha, Muhammad; Hussain, Rafaqat; Sarfraz, Maliha; Iqbal, Rashid; Iqbal, Naveed; Khan, Shoaib; Ali Shah, Syed A.; Albalawi, Marzough A.; Abdelaziz, Mahmoud A.; Alatawi, Fatema S.; Alasmari, Abdulrahman; Sakran, Mohamed I.; Zidan, Nahla; Jafri, Ibrahim; Khan, Khalid M.
Molecules 28 (1) (2023doi
 
Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors
Hasan, Shaima; Kayed, Kawthar; Ghemrawi, Rose; Bataineh, Nezar A.; Mahgoub, Radwa E.; Audeh, Rola; Aldulaymi, Raghad; Atatreh, Noor; Ghattas, Mohammad A.
Molecules 28 (7) (2023doi
 
Investigation of the Fuzzy Complex between RSV Nucleoprotein and Phosphoprotein to Optimize an Inhibition Assay by Fluorescence Polarization
Khodjoyan, Silva; Morissette, Deborha; Hontonnou, Fortune; Checa Ruano, Luis; Richard, Charles-Adrien; Sperandio, Olivier; Eléouët, Jean-François; Galloux, Marie; Durand, Philippe; Deville-Foillard, Stéphanie; Sizun, Christina
International Journal of Molecular Sciences 24 (1) (2023doi
 
Antibiofilm and Anti-Quorum-Sensing Activities of Novel Pyrazole and Pyrazolo[1,5-a]pyrimidine Derivatives as Carbonic Anhydrase I and II Inhibitors: Design, Synthesis, Radiosterilization, and Molecular Docking Studies
Ragab, Ahmed; Fouad, Sawsan A.; Ammar, Yousry A.; Aboul-Magd, Dina S.; Abusaif, Moustafa S.
Antibiotics 12 (1) (2023doi
 
Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design
Lungu, Claudiu N.; Mangalagiu, Violeta; Mangalagiu, Ionel I.; Mehedinti, Mihaela C.
Molecules 28 (3) (2023doi
 
Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors
Shaaban, Saad; Al-Faiyz, Yasair S.; Alsulaim, Ghayah M.; Alaasar, Mohamed; Amri, Nasser; Ba-Ghazal, Hussein; Al-Karmalawy, Ahmed A.; Abdou, Aly
Inorganics 11 (8) (2023doi
 
Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential
Musa, Arafa; Abulkhair, Hamada S.; Aljuhani, Ateyatallah; Rezki, Nadjet; Abdelgawad, Mohamed A.; Shalaby, Khaled; El-Ghorab, Ahmed H.; Aouad, Mohamed R.
Pharmaceuticals 16 (3) (2023doi
 
Analytical Method for Experimental Validation of Computer-Designed Antibody
Tsumoto, Kouhei; Kuroda, Daisuke; Tanabe, Aki; Tsumoto, Kouhei
Computer-Aided Antibody Design Springer US (2023409-433 doi
 
Protein–Protein Interaction Modelling with the Fragment Molecular Orbital Method
Tsumoto, Kouhei; Kuroda, Daisuke; Tanaka, Shigenori
Computer-Aided Antibody Design Springer US (2023295-305 doi
 
Identification of a New Drug Binding Site in the RNA-Dependent-RNA-Polymerase (RdRp) Domain
Gana, Aparna S.; Baraniuk, James N.
BioMedInformatics 3 (4) (2023885-907 doi
 
Hamed, Ahmed A.; Mohamed, Osama G.; Aboutabl, Elsayed A.; Fathy, Fify I.; Fawzy, Ghada A.; El-Shiekh, Riham A.; Al-Karmalawy, Ahmed A.; Al-Taweel, Areej M.; Tripathi, Ashootosh; Elsayed, Tarek R.
Metabolites 13 (5) (2023doi
 
In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches
Hassan, Heba H. A.; Ismail, Muhammad I.; Abourehab, Mohammed A. S.; Boeckler, Frank M.; Ibrahim, Tamer M.; Arafa, Reem K.
Molecules 28 (3) (2023doi
 
Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors
Khan, Shoaib; Ullah, Hayat; Taha, Muhammad; Rahim, Fazal; Sarfraz, Maliha; Iqbal, Rashid; Iqbal, Naveed; Hussain, Rafaqat; Ali Shah, Syed A.; Ayub, Khurshid; Albalawi, Marzough A.; Abdelaziz, Mahmoud A.; Alatawi, Fatema S.; Khan, Khalid M.
Molecules 28 (2) (2023doi
 
In Vitro and In Silico Studies on Angiotensin I-Converting Enzyme Inhibitory Peptides Found in Hydrophobic Domains of Porcine Elastin
Hatakenaka, Toshiya; Kato, Tamaki; Okamoto, Kouji
Molecules 28 (8) (2023doi
 
Anti-Inflammatory and Anti-Diabetic Activity of Ferruginan, a Natural Compound from Olea ferruginea
Rauf, Abdur; Rashid, Umer; Shah, Zafar A.; Rehman, Gauhar; Bashir, Kashif; Jamil, Johar; Iftikhar; Rahman, Abdur; Alsahammari, Abdulrahman; Alharbi, Metab; Al-Shahrani, Abdulmajeed; Ribaudo, Giovanni
Processes 11 (2) (2023doi
 
Neuroprotective Effects of Savinin on LPS-Induced Neuroinflammation In Vivo via Regulating MAPK/NF-κB Pathway and NLRP3 Inflammasome Activation
Tang, Siqi; Li, Chunying; Suo, Zongwu; Xu, Yi; Wei, Kaixin; Zhao, Lei; Huang, Hao; Liu, Xiangqian; Liu, Dongxu; Li, Xiaojun
Molecules 28 (4) (2023doi
 
Chapter 15
Bhatt, Arvind Kumar; Bhatia, Ravi Kant; Bhalla, Tek Chand; Kumar, Raj; Sharma, Ajay
Basic Biotechniques for Bioprocess and Bioentrepreneurship Academic Press (2023225-242 doi
 
Structural Characterization of Nanobodies during Germline Maturation
Seidler, Clarissa A.; Kokot, Janik; Fernández-Quintero, Monica L.; Liedl, Klaus R.
Biomolecules 13 (2) (2023doi
 
Circulating Soluble Urokinase Plasminogen Activator Receptor as a Predictive Indicator for COVID-19-Associated Acute Kidney Injury and Mortality: Clinical and Bioinformatics Analysis
Abdellatif, Hidi A. A.; Sultan, Basma O.; Nassar, Hassnaa M.; Gomaa, Mostafa E.; Sakr, Mohamed G.; Riad, Eman; Al-Harbi, Alhanouf I.; Abdulhakim, Jawaher A.; Fawzy, Manal S.; Abd El-Fadeal, Noha M.
International Journal of Molecular Sciences 24 (8) (2023doi
 
Novel Tetrahydro-[1,2,4]triazolo[3,4-a]isoquinoline Chalcones Suppress Breast Carcinoma through Cell Cycle Arrests and Apoptosis
Darwish, Mahmoud I. M.; Moustafa, Ahmed M.; Youssef, Asmaa M.; Mansour, Mohamed; Yousef, Ahmed I.; El Omri, Abdelfatteh; Shawki, Hossam H.; Mohamed, Magda F.; Hassaneen, Hamdi M.; Abdelhamid, Ismail A.; Oishi, Hisashi
Molecules 28 (8) (2023doi
 
Blood ACE Phenotyping for Personalized Medicine: Revelation of Patients with Conformationally Altered ACE
Danilov, Sergei M.; Jain, Mark S.; A. Petukhov, Pavel; Kurilova, Olga V.; Ilinsky, Valery V.; Trakhtman, Pavel E.; Dadali, Elena L.; Samokhodskaya, Larisa M.; Kamalov, Armais A.; Kost, Olga A.
Biomedicines 11 (2) (2023doi
 
Anandamide Reuptake Inhibitor (VDM11) as a Possible Candidate for COVID 19 Associated Depression; a Combination of Network Pharmacology, Molecular Docking and In Vivo Experimental Analysis
Alzarea, Sami I.; Qasim, Sumera; Afzal, Muhammad; Alsaidan, Omar A.; Alhassan, Hassan H.; Alharbi, Metab; Alqinyah, Mohammed; Alenazi, Fahaad S.
Processes 11 (1) (2023doi
 
Cholinesterase Inhibitors from an Endophytic Fungus Aspergillus niveus Fv-er401: Metabolomics, Isolation and Molecular Docking
Hamed, Ahmed A.; El-Shiekh, Riham A.; Mohamed, Osama G.; Aboutabl, Elsayed A.; Fathy, Fify I.; Fawzy, Ghada A.; Al-Taweel, Areej M.; Elsayed, Tarek R.; Tripathi, Ashootosh; Al-Karmalawy, Ahmed A.
Molecules 28 (6) (2023doi
 
Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor
Alshahrani, Saeed; Al-Majid, Abdullah M.; Ali, M.; Alamary, Abdullah S.; Abu-Serie, Marwa M.; Dömling, Alexander; Shafiq, Muhammad; Ul-Haq, Zaheer; Barakat, Assem
Separations 10 (4) (2023doi
 
Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1
Criscuolo, Emanuele; De Sciscio, Maria L.; De Cristofaro, Angela; Nicoara, Catalin; Maccarrone, Mauro; Fezza, Filomena
Pharmaceuticals 16 (12) (2023doi
 
Papaverinol-N-Oxide: A Microbial Biotransformation Product of Papaverine with Potential Antidiabetic and Antiobesity Activity Unveiled with In Silico Screening
Eliwa, Duaa; Kabbash, Amal; El-Aasr, Mona; Tawfik, Haytham O.; Batiha, Gaber E.; Mahmoud, Mohamed H.; De Waard, Michel; Eldehna, Wagdy M.; Ibrahim, Abdel-Rahim S.
Molecules 28 (4) (2023doi
 
A Novel Approach to Develop New and Potent Inhibitors for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease: A Computational Approach
Riaz, Muhammad; Rehman, Ashfaq U.; Waqas, Muhammad; Khalid, Asaad; Abdalla, Ashraf N.; Mahmood, Arif; Hu, Junjian; Wadood, Abdul
Molecules 28 (3) (2023doi
 
Neuropharmacological Effects of the Dichloromethane Extract from the Stems of Argemone ochroleuca Sweet (Papaveraceae) and Its Active Compound Dihydrosanguinarine
Yáñez-Barrientos, Eunice; Barragan-Galvez, Juan C.; Hidalgo-Figueroa, Sergio; Reyes-Luna, Alfonso; Gonzalez-Rivera, Maria L.; Cruz Cruz, David; Isiordia-Espinoza, Mario A.; Deveze-Álvarez, Martha A.; Villegas Gómez, Clarisa; Alonso-Castro, Angel J.
Pharmaceuticals 16 (8) (2023doi
 
Discovery of Small-Molecule Antagonists of Orexin 1/2 Receptors from Traditional Chinese Medicinal Plants with a Hypnotic Effect
He, Jia; Fang, Jing; Wang, Yuxin; Ge, Chengyu; Liu, Shao; Jiang, Yueping
Pharmaceuticals 16 (4) (2023doi
 
Computational Modeling of MAO Inhibitors as Anti-Alzheimer Agents
Roy, Kunal; Kaur, Gurmeet; Goyal, Deepti; Goyal, Bhupesh
Computational Modeling of Drugs Against Alzheimer’s Disease Springer US (2023325-353 doi
 
Dissecting Phenotype from Genotype with Clinical Isolates of SARS-CoV-2 First Wave Variants
Taylor, Mariah K.; Williams, Evan P.; Xue, Yi; Jenjaroenpun, Piroon; Wongsurawat, Thidathip; Smith, Amanda P.; Smith, Amber M.; Parvathareddy, Jyothi; Kong, Ying; Vogel, Peter; Cao, Xueyuan; Reichard, Walter; Spruill-Harrell, Briana; Samarasinghe, Amali E.; Nookaew, Intawat; Fitzpatrick, Elizabeth A.; Smith, Micholas D.; Aranha, Michelle; Smith, Jeremy C.; Jonsson, Colleen B.
Viruses 15 (3) (2023doi
 
Additive Anticonvulsant Profile and Molecular Docking Analysis of 5,5′-Diphenylhydantoin Schiff Bases and Phenytoin
Tchekalarova, Jana; Todorov, Petar; Rangelov, Miroslav; Stoyanova, Tsveta; Todorova, Nadezhda
Biomedicines 11 (11) (2023doi
 
Anti-Inflammatory, Anti-Oxidant, GC-MS Profiling and Molecular Docking Analyses of Non-Polar Extracts from Five Salsola Species
Elwekeel, Ahlam; Hassan, Marwa H. A.; Almutairi, Ebtihaj; AlHammad, Maryam; Alwhbi, Farah; Abdel-Bakky, Mohamed S.; Amin, Elham; Mohamed, Enas I. A.
Separations 10 (2) (2023doi
 
A Competitive Panning Method Reveals an Anti-SARS-CoV-2 Nanobody Specific for an RBD-ACE2 Binding Site
He, Siqi; Wang, Jiali; Chen, Hanyi; Qian, Zhaohui; Hu, Keping; Shi, Bingjie; Wang, Jianxun
Vaccines 11 (2) (2023doi
 
Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides
Zahoor, Ameer F.; Saeed, Sadaf; Rasul, Azhar; Noreen, Razia; Irfan, Ali; Ahmad, Sajjad; Faisal, Shah; Al-Hussain, Sami A.; Saeed, Muhammad A.; Muhammed, Muhammed T.; Muhammad, Zeinab A.; Zaki, Magdi E. A.
Biomedicines 11 (11) (2023doi
 
Structural Considerations in Affinity Maturation of Antibody-Based Biotherapeutic Candidates
Tsumoto, Kouhei; Kuroda, Daisuke; Comeau, Stephen R.; Thorsteinson, Nels; Kumar, Sandeep
Computer-Aided Antibody Design Springer US (2023309-321 doi
 
Medicinal Chemistry of Quinazolines as Anticancer Agents Targeting Tyrosine Kinases
Zayed, Mohamed F.
Scientia Pharmaceutica 91 (2) (2023doi
 
A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study
Eissa, Ibrahim H.; Yousef, Reda G.; Elkady, Hazem; Alsfouk, Aisha A.; Alsfouk, Bshra A.; Husein, Dalal Z.; Ibrahim, Ibrahim M.; Elkaeed, Eslam B.; Metwaly, Ahmed M.
Life 13 (1) (2023doi
 
Antibacterial Efficacy of N-(4-methylpyridin-2-yl) Thiophene-2-Carboxamide Analogues against Extended-Spectrum-β-Lactamase Producing Clinical Strain of Escherichia coli ST 131
Ahmad, Gulraiz; Khalid, Aqsa; Qamar, Muhammad U.; Rasool, Nasir; Saadullah, Malik; Bilal, Muhammad; Bajaber, Majed A.; Obaidullah, Ahmad J.; Alotaibi, Hadil F.; Alotaibi, Jawaher M.
Molecules 28 (7) (2023doi
 
Structure-Based Optimization of Antibody-Based Biotherapeutics for Improved Developability: A Practical Guide for Molecular Modelers
Tsumoto, Kouhei; Kuroda, Daisuke; Thorsteinson, Nels; Comeau, Stephen R.; Kumar, Sandeep
Computer-Aided Antibody Design Springer US (2023219-235 doi
 
Syntheses of 25-Adamantyl-25-alkyl-2-methylidene-1α,25-dihydroxyvitamin D3 Derivatives with Structure–Function Studies of Antagonistic and Agonistic Active Vitamin D Analogs
Maekawa, Kazuki; Ishizawa, Michiyasu; Ikawa, Takashi; Sajiki, Hironao; Matsumoto, Taro; Tokiwa, Hiroaki; Makishima, Makoto; Yamada, Sachiko
Biomolecules 13 (7) (2023doi
 
Phytochemical Characterization and Efficacy of Artemisia judaica Extract Loaded Chitosan Nanoparticles as Inhibitors of Cancer Proliferation and Microbial Growth
Qanash, Husam; Bazaid, Abdulrahman S.; Aldarhami, Abdu; Alharbi, Bandar; Almashjary, Majed N.; Hazzazi, Mohannad S.; Felemban, Hashim R.; Abdelghany, Tarek M.
Polymers 15 (2) (2023doi
 
Synthesis and Molecular Docking of Some Novel 3-Thiazolyl-Coumarins as Inhibitors of VEGFR-2 Kinase
Abolibda, Tariq Z.; Fathalla, Maher; Farag, Basant; Zaki, Magdi E. A.; Gomha, Sobhi M.
Molecules 28 (2) (2023doi
 
Discovery of Guanfacine as a Novel TAAR1 Agonist: A Combination Strategy through Molecular Modeling Studies and Biological Assays
Cichero, Elena; Francesconi, Valeria; Casini, Beatrice; Casale, Monica; Kanov, Evgeny; Gerasimov, Andrey S.; Sukhanov, Ilya; Savchenko, Artem; Espinoza, Stefano; Gainetdinov, Raul R.; Tonelli, Michele
Pharmaceuticals 16 (11) (2023doi
 
The Impact of Cefepime and Ampicillin/Sulbactam on Preventing Post-Cesarean Surgical Site Infections, Randomized Controlled Trail
Abdelrahman, Mona A.; Zaki, Asmaa; Salem, Sara A. M.; Salem, Heba F.; Ibrahim, Ahmed R. N.; Hassan, Ahmed; Elgendy, Marwa O.
Antibiotics 12 (12) (2023doi
 
Resveratrol, a New Allosteric Effector of Hemoglobin, Enhances Oxygen Supply Efficiency and Improves Adaption to Acute Severe Hypoxia
Chu, Zongtang; Li, Weidan; You, Guoxing; Chen, Yuzhi; Qin, Dong; Shu, Peilin; Wang, Yujing; Wang, Ying; Zhao, Lian; Zhou, Hong
Molecules 28 (5) (2023doi
 
Design, Synthesis and Biological Evaluation of 6-(Imidazo[1,2-a]pyridin-6-yl)quinazoline Derivatives as Anticancer Agents via PI3Kα Inhibition
Li, Mei; Wang, Daoping; Li, Qing; Luo, Fang; Zhong, Ting; Wu, Hongshan; Xiong, Liang; Yuan, Meitao; Su, Mingzhi; Fan, Yanhua
International Journal of Molecular Sciences 24 (7) (2023doi
 
In Vitro and In Silico Characterization of Curcumin-Loaded Chitosan-PVA Hydrogels: Antimicrobial and Potential Wound Healing Activity
Chopra, Hitesh; Bibi, Shabana; Mohanta, Yugal K.; Kumar Mohanta, Tapan; Kumar, Sandeep; Singh, Inderbir; Saad Khan, Muhammad; Ranjan Rauta, Pradipta; Alshammari, Abdulrahman; Alharbi, Metab; F. Alasmari, Abdullah
Gels 9 (5) (2023doi
 
Voriconazole Cyclodextrin Based Polymeric Nanobeads for Enhanced Solubility and Activity: In Vitro/In Vivo and Molecular Simulation Approach
Farooq, Mudassir; Usman, Faisal; Naseem, Mahrukh; Aati, Hanan Y.; Ahmad, Hassan; Manee, Sirikhwan; Khalil, Ruqaiya; Khan, Kashif U.; Qureshi, Muhammad I.; Umair, Muhammad
Pharmaceutics 15 (2) (2023doi
 
Structure-Based Affinity Maturation of Antibody Based on Double-Point Mutations
Tsumoto, Kouhei; Kuroda, Daisuke; Chiba, Shuntaro; Okuno, Yasushi; Ohta, Masateru
Computer-Aided Antibody Design Springer US (2023323-331 doi
 
Pan-Genomics of Escherichia albertii for Antibiotic Resistance Profiling in Different Genome Fractions and Natural Product Mediated Intervention: In Silico Approach
Jalal, Khurshid; Khan, Kanwal; Hayat, Ajmal; Alnasser, Sulaiman M.; Meshal, Alotaibi; Basharat, Zarrin
Life 13 (2) (2023doi
 
The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints
Toropova, Alla P.; Toropov, Andrey A.; Toropova, Alla P.; Toropov, Andrey A.
QSPR/QSAR Analysis Using SMILES and Quasi-SMILES Springer International Publishing (2023351-371 doi
 
Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies
Aly, Shaza H.; Elissawy, Ahmed M.; Salah, Dina; Alfuhaid, Nawal A.; Zyaan, Ola H.; Mohamed, Hany I.; Singab, Abdel Nasser B.; Farag, Shaimaa M.
Marine Drugs 21 (2) (2023doi
 
Development of Optimal Virtual Screening Strategies to Identify Novel Toll-Like Receptor Ligands Using the DockBox Suite
Fallarino, Francesca; Gargaro, Marco; Manni, Giorgia; Preto, Jordane; Gentile, Francesco
Toll-Like Receptors: Methods and Protocols Springer US (202339-56 doi
 
Evaluation of the Antibacterial Activities of Mangrove Honeybee Propolis Extract and the Identification of Transpeptidase and Transglycosylase as Targets for New Antibiotics Using Molecular Docking
Alshiekheid, Maha A.
Antibiotics 12 (7) (2023doi
 
Drug Candidates for the Treatment of Alzheimer’s Disease: New Findings from 2021 and 2022
Motebennur, Sujatha L.; Nandeshwarappa, Belakatte P.; Katagi, Manjunatha S.
Drugs and Drug Candidates 2 (3) (2023571-590 doi
 
Bioactive Metabolite from Endophytic Aspergillus versicolor SB5 with Anti-Acetylcholinesterase, Anti-Inflammatory and Antioxidant Activities: In Vitro and In Silico Studies
Elawady, Mohamed E.; Hamed, Ahmed A.; Alsallami, Wamedh M.; Gabr, Ebtsam Z.; Abdel-Monem, Mohamed O.; Hassan, Mervat G.
Microorganisms 11 (4) (2023doi
 
Discovery of Ureido-Based Apcin Analogues as Cdc20-specific Inhibitors against Cancer
He, Yiqin; Le, Xiangyang; Hu, Gaoyun; Li, Qianbin; Chen, Zhuo
Pharmaceuticals 16 (2) (2023doi
 
In Silico Prediction, Characterization, and Molecular Docking Studies on New Benzamide Derivatives
Roman, Roxana; Pintilie, Lucia; Nuță, Diana; Avram, Speranța; Buiu, Catalin; Sogor, Catalina; Limban, Carmen
Processes 11 (2) (2023doi
 
Exploring Proteus mirabilis Methionine tRNA Synthetase Active Site: Homology Model Construction, Molecular Dynamics, Pharmacophore and Docking Validation
Elbaramawi, Samar S.; Eissa, Ahmed G.; Noureldin, Nada A.; Simons, Claire
Pharmaceuticals 16 (9) (2023doi
 
Nootkatone Mitigated Melamine-Evoked Hepatotoxicity by Featuring Oxidative Stress and Inflammation Interconnected Mechanisms: In Vivo and In Silico Approaches
Habotta, Ola A.; Abdeen, Ahmed; Roomi, Ali B.; Elgndy, Afnan I.; Sorour, Safwa M.; Morsi, Maha H.; Kamal, Kamal M.; Ibrahim, Samah F.; Abdelrahaman, Doaa; Fericean, Liana; Banatean-Dunea, Ioan; Ghamry, Heba I.; El-Nablaway, Mohammad; Atawia, Reem T.; Abdelhady, Dania
Toxics 11 (9) (2023doi
 
Redox Targets for Phosphine–Boranes
Morocz, Yonatan; Greben, Rachel E.; Levin, Leonard A.
Inorganics 11 (7) (2023doi
 
Integrating Siderophore Substructures in Thiol-Based Metallo-β-Lactamase Inhibitors
Rotter, Marco J.; Zentgraf, Sabrina; Weizel, Lilia; Frank, Denia; Burgers, Luisa D.; Brunst, Steffen; Fürst, Robert; Proschak, Anna; Wichelhaus, Thomas A.; Proschak, Ewgenij
Molecules 28 (4) (2023doi
 
Chapter 15
Kaneria, Mital; Rakholiya, Kalpna; Egbuna, Chukwuebuka; Solo, Peter; Arockia doss, M.; Dhineshkumar, E.; Mandal, Abhishek; Nandakumar, R.; Vijayarohini, Parasuraman
Nanotechnology and In Silico Tools Elsevier (2023203-217 doi
 
Drug Design Methods to Regulate Protein–Protein Interactions
Poluri, Krishna Mohan; Gulati, Khushboo; Tripathi, Deepak Kumar; Nagar, Nupur; Poluri, Krishna Mohan; Gulati, Khushboo; Tripathi, Deepak Kumar; Nagar, Nupur
Protein-Protein Interactions: Pathophysiological and Therapeutic Aspects: Volume II Springer Nature Singapore (2023265-341 doi
 
Chemical Constituents from Ficus sagittifolia Stem Bark and Their Antimicrobial Activities
Taiwo, Olayombo M.; Olaoluwa, Olaoluwa O.; Aiyelaagbe, Olapeju O.; Schmidt, Thomas J.
Plants 12 (15) (2023doi
 
Recombinant Analogs of Sea Anemone Kunitz-Type Peptides Influence P2X7 Receptor Activity in Neuro-2a Cells
Pislyagin, Evgeny A.; Menchinskaya, Ekaterina S.; Gladkikh, Irina N.; Kvetkina, Aleksandra N.; Sintsova, Oksana V.; Popkova, Darya V.; Kozlovskiy, Sergei A.; Gorpenchenko, Tatiana Y.; Likhatskaya, Galina N.; Kaluzhskiy, Leonid A.; Ivanov, Alexis S.; Andreev, Yaroslav A.; Kozlov, Sergey A.; Dmitrenok, Pavel S.; Aminin, Dmitry L.; Leychenko, Elena V.
Marine Drugs 21 (3) (2023doi
 
Design, Synthesis, Biological Evaluation, and Molecular Dynamics Studies of Novel Lapatinib Derivatives
Elkamhawy, Ahmed; Son, Seohyun; Lee, Hwa Y.; El-Maghrabey, Mahmoud H.; Hamd, Mohamed A. El; Alshammari, Saud O.; Abdelhameed, Abeer A.; Alshammari, Qamar A.; Abdeen, Ahmed; Ibrahim, Samah F.; Mahdi, Wael A.; Alshehri, Sultan; Alnajjar, Radwan; Choi, Won J.; Al-Karmalawy, Ahmed A.; Lee, Kyeong
Pharmaceuticals 16 (1) (2023doi
 
Chapter 14
Egbuna, Chukwuebuka; Rudrapal, Mithun; Tijjani, Habibu; Turabi, Khadija Shahab; Bhupal, Shreeyu; Layek, Subham; Garse, Samiksha; Devarajan, Shine; Iyer, Deepak; Basu, Soumya; Aich, Jyotirmoi
Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (2023313-334 doi
 
CADD Approaches and Antiviral Drug Discovery
Rudrapal, Mithun; Khan, Johra; Yasir, Mohammad; Tripathi, Alok Shiomurti; Tripathi, Manish Kumar; Shukla, Prashant; Maurya, Rahul Kumar
CADD and Informatics in Drug Discovery Springer Nature Singapore (2023313-334 doi
 
Rationalizing the Binding Modes of PET Radiotracers Targeting the Norepinephrine Transporter
Tutov, Anna; Chen, Xinyu; Werner, Rudolf A.; Mühlig, Saskia; Zimmermann, Thomas; Nose, Naoko; Koshino, Kazuhiro; Lapa, Constantin; Decker, Michael; Higuchi, Takahiro
Pharmaceutics 15 (2) (2023doi
 
Identification of Pinosylvin in Pinus nigra subsp. laricio: A Naturally Occurring Stilbenoid Suppressing LPS-Induced Expression of Pro-Inflammatory Cytokines and Mediators and Inhibiting the JAK/STAT Signaling Pathway
Perri, Maria R.; Pellegrino, Michele; Marrelli, Mariangela; Aquaro, Stefano; Cavaliere, Fabiola; Grande, Fedora; Occhiuzzi, Maria A.; Lupia, Carmine; Toma, Claudia-Crina; Conforti, Filomena; Statti, Giancarlo
Pharmaceuticals 16 (5) (2023doi
 
Identification of Lignan Compounds as New 6-Phosphogluconate Dehydrogenase Inhibitors for Lung Cancer
Khan, Gul B.; Qasim, Muhammad; Rasul, Azhar; Ashfaq, Usman A.; Alnuqaydan, Abdullah M.
Metabolites 13 (1) (2023doi
 
Design, Synthesis, and Anti-Proliferative Action of Purine/Pteridine-Based Derivatives as Dual Inhibitors of EGFR and BRAFV600E
El-Kalyoubi, Samar A.; Gomaa, Hesham A. M.; Abdelhafez, Elshimaa M. N.; Ramadan, Mohamed; Agili, Fatimah; Youssif, Bahaa G. M.
Pharmaceuticals 16 (5) (2023doi
 
Regulation Effectiveness and Mechanism of Biotransformation Pathway on the Toxicity of Microcystin-LR Target to Protein Phosphatase 2A
Yu, Huiqun; Cui, Jiyuan; Xu, Yixue; Feng, Li-Juan; Zong, Wansong
International Journal of Environmental Research and Public Health 20 (2) (2023doi
 
Structural and Functional Characterization of a New Bacterial Dipeptidyl Peptidase III Involved in Fruiting Body Formation in Myxobacteria
Chen, Si-Bo; Zhang, Han; Chen, Si; Ye, Xian-Feng; Li, Zhou-Kun; Liu, Wei-Dong; Cui, Zhong-Li; Huang, Yan
International Journal of Molecular Sciences 24 (1) (2023doi
 
Molecular Modeling Analysis Provides Genotype–Phenotype Correlation Insights in a Patient with Ankyloblepharon-Ectodermal Dysplasia-Clefting Syndrome
Douka, Anna; Goutzanis, Lambros; Vlachakis, Dimitrios; Chrousos, George P.; Yapijakis, Christos
Genes 14 (6) (2023doi
 
Biostimulation of Petroleum-Contaminated Soil Using Organic and Inorganic Amendments
Udume, Ogochukwu A.; Abu, Gideon O.; Stanley, Herbert O.; Vincent-Akpu, Ijeoma F.; Momoh, Yusuf; Eze, Michael O.
Plants 12 (3) (2023doi
 
Cis-Allosteric Regulation of HIV-1 Reverse Transcriptase by Integrase
Masuda, Takao; Kotani, Osamu; Yokoyama, Masaru; Abe, Yuya; Kawai, Gota; Sato, Hironori
Viruses 15 (1) (2023doi
 
Molecular Dynamic Simulation Analysis of a Novel Missense Variant in CYB5R3 Gene in Patients with Methemoglobinemia
Ullah, Asmat; Shah, Abid A.; Syed, Fibhaa; Mahmood, Arif; Ur Rehman, Hassan; Khurshid, Beenish; Samad, Abdus; Ahmad, Wasim; Basit, Sulman
Medicina 59 (2) (2023doi
 
Inhibition Kinetics and Theoretical Studies on Zanthoxylum chalybeum Engl. Dual Inhibitors of α-Glucosidase and α-Amylase
Kimani, Njogu M.; Ochieng, Charles O.; Ogutu, Mike D.; Yamo, Kevin O.; Onyango, Joab O.; Santos, Cleydson B. R.
Journal of Xenobiotics 13 (1) (2023102-120 doi
 
Antifungal Effect of Metabolites from a New Strain Lactiplantibacillus Plantarum LPP703 Isolated from Naturally Fermented Yak Yogurt
Peng, Qian; Yang, Jing; Wang, Qiang; Suo, Huayi; Hamdy, Ahmed M.; Song, Jiajia
Foods 12 (1) (2023doi
 
Chemical Biology Studies on Aplyronine A, A PPI-Inducing Antitumor Macrolide from Sea Hare
Ishikawa, Hayato; Takayama, Hiromitsu; Kita, Masaki
New Tide of Natural Product Chemistry Springer Nature Singapore (202359-75 doi
 
Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions
Pellicani, Francesco; Dal Ben, Diego; Perali, Andrea; Pilati, Sebastiano
Molecules 28 (4) (2023doi
 
Identification and Characterization of Glutathione S-transferase Genes in Spodoptera frugiperda (Lepidoptera: Noctuidae) under Insecticides Stress
Aioub, Ahmed A. A.; Hashem, Ahmed S.; El-Sappah, Ahmed H.; El-Harairy, Amged; Abdel-Hady, Amira A. A.; Al-Shuraym, Laila A.; Sayed, Samy; Huang, Qiulan; Abdel-Wahab, Sarah I. Z.
Toxics 11 (6) (2023doi
 
New Scaffolds of Proteasome Inhibitors: Boosting Anticancer Potential by Exploiting the Synergy of In Silico and In Vitro Methodologies
Guedes, Romina A.; Grilo, Jorge H.; Carvalho, Andreia N.; Fernandes, Pedro M. P.; Ressurreição, Ana S.; Brito, Vanessa; Santos, Adriana O.; Silvestre, Samuel; Gallerani, Eleonora; Gama, Maria J.; Gavioli, Riccardo; Salvador, Jorge A. R.; Guedes, Rita C.
Pharmaceuticals 16 (8) (2023doi
 
Carborane-Containing Hydroxamate MMP Ligands for the Treatment of Tumors Using Boron Neutron Capture Therapy (BNCT): Efficacy without Tumor Cell Entry
Flieger, Sebastian; Takagaki, Mao; Kondo, Natsuko; Lutz, Marlon R.; Gupta, Yash; Ueda, Hiroki; Sakurai, Yoshinori; Moran, Graham; Kempaiah, Prakasha; Hosmane, Narayan; Suzuki, Minoru; Becker, Daniel P.
International Journal of Molecular Sciences 24 (8) (2023doi
 
Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
Hering, Anna; Stefanowicz-Hajduk, Justyna; Dziomba, Szymon; Halasa, Rafal; Krzemieniecki, Radoslaw; Sappati, Subrahmanyam; Baginski, Maciej; Ochocka, Jadwiga R.
Antioxidants 12 (5) (2023doi
 
Biological Investigation of 2-Thioxo-benzo[g]quinazolines against Adenovirus Type 7 and Bacteriophage Phi X174: An In Vitro Study
Abuelizz, Hatem A.; Bakheit, Ahmed H.; Marzouk, Mohamed; El-Senousy, Waled M.; Abdellatif, Mohamed M.; Ali, Essam E.; Mostafa, Gamal A. E.; Al-Salahi, Rashad
Current Issues in Molecular Biology 45 (5) (20233787-3800 doi
 
Pharmacological Chaperones and Protein Conformational Diseases: Approaches of Computational Structural Biology
Grasso, Daniela; Galderisi, Silvia; Santucci, Annalisa; Bernini, Andrea
International Journal of Molecular Sciences 24 (6) (2023doi
 
Design and Synthesis of Novel 5-((3-(Trifluoromethyl)piperidin-1-yl)sulfonyl)indoline-2,3-dione Derivatives as Promising Antiviral Agents: In Vitro, In Silico, and Structure–Activity Relationship Studies
Ezz Eldin, Rogy R.; Saleh, Marwa A.; Alwarsh, Sefat A.; Rushdi, Areej; Althoqapy, Azza A.; El Saeed, Hoda S.; Abo Elmaaty, Ayman
Pharmaceuticals 16 (9) (2023doi
 
Identification and Empiric Evaluation of New Inhibitors of the Multidrug Transporter P-Glycoprotein (ABCB1)
Cheema, Yasmeen; Kiani, Yusra S.; Linton, Kenneth J.; Jabeen, Ishrat
International Journal of Molecular Sciences 24 (6) (2023doi
 
Data-Driven Prediction of the Formation of Co-Amorphous Systems
Fink, Elisabeth; Brunsteiner, Michael; Mitsche, Stefan; Schröttner, Hartmuth; Paudel, Amrit; Zellnitz-Neugebauer, Sarah
Pharmaceutics 15 (2) (2023doi
 
A Guide to In Silico Drug Design
Chang, Yiqun; Hawkins, Bryson A.; Du, Jonathan J.; Groundwater, Paul W.; Hibbs, David E.; Lai, Felcia
Pharmaceutics 15 (1) (2023doi
 
Chapter 2
Gautam, Rupesh Kumar; Kamal, Mohammad Amjad; Mittal, Pooja; Sharma, Priyanka; Sharma, Kalicharan; Nandave, Mukesh
Computational Approaches in Drug Discovery, Development and Systems Pharmacology Academic Press (202353-93 doi
 
Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics
Pavan, Matteo; Moro, Stefano
International Journal of Molecular Sciences 24 (5) (2023doi
 
Chemical and Biological Review of Endophytic Fungi Associated with Morus sp. (Moraceae) and In Silico Study of Their Antidiabetic Potential
AbdelRazek, Mohamed M. M.; Elissawy, Ahmed M.; Mostafa, Nada M.; Moussa, Ashaimaa Y.; Elanany, Mohamed A.; Elshanawany, Mohamed A.; Singab, Abdel Nasser B.
Molecules 28 (4) (2023doi
 
Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?
Dodaro, Andrea; Pavan, Matteo; Moro, Stefano
International Journal of Molecular Sciences 24 (8) (2023doi
 
Docking and Selectivity Studies of Covalently Bound Janus Kinase 3 Inhibitors
Zhong, Haizhen A.; Almahmoud, Suliman
International Journal of Molecular Sciences 24 (7) (2023doi
 
Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in Pancreatic Ductal Adenocarcinoma
Carbone, Daniela; De Franco, Michele; Pecoraro, Camilla; Bassani, Davide; Pavan, Matteo; Cascioferro, Stella; Parrino, Barbara; Cirrincione, Girolamo; Dall’Acqua, Stefano; Sut, Stefania; Moro, Stefano; Gandin, Valentina; Diana, Patrizia
Marine Drugs 21 (5) (2023doi
 
Pro-Apoptotic Activity of Epi-Obtusane against Cervical Cancer: Nano Formulation, In Silico Molecular Docking, and Pharmacological Network Analysis
Abdelhafez, Omnia H.; Abdel-Rahman, Islam M.; Alaaeldin, Eman; Refaat, Hesham; El-Sayed, Refat; Al-Harbi, Sami A.; Shawky, Ahmed M.; Hegazy, Mohamed-Elamir F.; Moustafa, Alaa Y.; Shady, Nourhan H.
Pharmaceuticals 16 (11) (2023doi
 
Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal Adenocarcinoma
Carbone, Daniela; De Franco, Michele; Pecoraro, Camilla; Bassani, Davide; Pavan, Matteo; Cascioferro, Stella; Parrino, Barbara; Cirrincione, Girolamo; Dall’Acqua, Stefano; Moro, Stefano; Gandin, Valentina; Diana, Patrizia
International Journal of Molecular Sciences 24 (4) (2023doi
 
A Novel Curcumin Arginine Salt: A Solution for Poor Solubility and Potential Anticancer Activities
Fatease, Adel A.; Shoman, Mai E.; Abourehab, Mohammed A. S.; Abou-Taleb, Heba A.; Abdelkader, Hamdy
Molecules 28 (1) (2023doi
 
Bioinformatics and Cheminformatics Tools in Early Drug Discovery
Parikh, Palak K.; Savjani, Jignasa K.; Gajjar, Anuradha K.; Chhabria, Mahesh T.
Bioinformatics Tools for Pharmaceutical Drug Product Development (2023147-181 doi
 
Design, Synthesis, Docking Study, and Antiproliferative Evaluation of Novel Schiff Base–Benzimidazole Hybrids with VEGFR-2 Inhibitory Activity
Abd El-Lateef, Hany M.; Elbastawesy, Mohammed A. I.; Abdelghani Ibrahim, Tamer M.; Khalaf, Mai M.; Gouda, Mohamed; Wahba, Mariam G. F.; Zaki, Islam; Morcoss, Martha M.
Molecules 28 (2) (2023doi
 
Chapter 8
Mallakpour, Shadpour; Hussain, Chaudhery Mustansar; Gopal, Dharshini; Skariyachan, Sinosh; Melappa, Govindappa
Functionalized Carbon Nanomaterials for Theranostic Applications Elsevier (2023157-179 doi
 
Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs
Dorahy, Georgia; Chen, Jake Z.; Balle, Thomas
Molecules 28 (3) (2023doi
 
Chapter 4
Egbuna, Chukwuebuka; Rudrapal, Mithun; Tijjani, Habibu; Padhy, Ipsa; Mahapatra, Aastha; Banerjee, Biswajit; Sharma, Tripti
Phytochemistry, Computational Tools and Databases in Drug Discovery Elsevier (202357-88 doi
 
Development of New Molecules Through Molecular Docking
Verma, Pradeep; Jaiswal, Charu; Pant, Kushal Kant; Behera, Ravi Kiran Sriniwas; Bhatt, Renu; Chandra, Vikas
Industrial Microbiology and Biotechnology: Emerging concepts in Microbial Technology Springer Nature Singapore (2023643-660 doi
 
Computational Tools for Drug Discovery of Anticancer Therapy
Malviya, Rishabha; Sundram, Sonali; Saikia, Surovi; V, Vijaya Padma; Prajapati, Bhupendra G.; Prajapati, Jigna; Parihar, Akshay; Malviya, Rishabha
Targeted Cancer Therapy in Biomedical Engineering Springer Nature Singapore (2023887-904 doi
 
Identification of Plant Peptides as Novel Inhibitors of Orthohepevirus A (HEV) Capsid Protein by Virtual Screening
Mustafa, Ghulam; Mahrosh, Hafiza S.; Attique, Syed A.; Arif, Rawaba; Farah, Mohammad A.; Al-Anazi, Khalid M.; Ali, Sajad
Molecules 28 (6) (2023doi
 
A Comprehensive Review on Cannabis sativa Ethnobotany, Phytochemistry, Molecular Docking and Biological Activities
Hourfane, Sohaib; Mechqoq, Hicham; Bekkali, Abdellah Y.; Rocha, João M.; El Aouad, Noureddine
Plants 12 (6) (2023doi
 
GC/MS Profiling of the Essential Oil and Lipophilic Extract of Moricandia sinaica Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities
Aly, Shaza H.; Kandil, Nariman H.; Hemdan, Roqaya M.; Kotb, Sara S.; Zaki, Sara S.; Abdelaziz, Omnia M.; AbdelRazek, Mohamed M. M.; Almahli, Hadia; El Hassab, Mahmoud A.; Al-Rashood, Sara T.; Binjubair, Faizah A.; Eldehna, Wagdy M.
Molecules 28 (5) (2023doi
 
30th Annual GP2A Medicinal Chemistry Conference
O’Boyle, Niamh M.; Helesbeux, Jean-Jacques; Meegan, Mary J.; Sasse, Astrid; O’Shaughnessy, Elizabeth; Qaisar, Alina; Clancy, Aoife; McCarthy, Florence; Marchand, Pascal
Pharmaceuticals 16 (3) (2023doi
 
Synergistic Effect of Sophora japonica and Glycyrrhiza glabra Flavonoid-Rich Fractions on Wound Healing: In Vivo and Molecular Docking Studies
Aly, Shaza H.; Elissawy, Ahmed M.; Mahmoud, Abdulla M. A.; El-Tokhy, Fatma S.; Mageed, Sherif S. Abdel; Almahli, Hadia; Al-Rashood, Sara T.; Binjubair, Faizah A.; Hassab, Mahmoud A. El; Eldehna, Wagdy M.; Singab, Abd El-Nasser B.
Molecules 28 (7) (2023doi
 
Atypical Asparagine Deamidation of NW Motif Significantly Attenuates the Biological Activities of an Antibody Drug Conjugate
Cao, Mingyan; Hussmann, G. P.; Tao, Yeqing; O’Connor, Ellen; Parthemore, Conner; Zhang-Hulsey, Diana; Liu, Dengfeng; Jiao, Yang; Mel, Niluka D.; Prophet, Meagan; Korman, Samuel; Sonawane, Jaytee; Grigoriadou, Christina; Huang, Yue; Umlauf, Scott; Chen, Xiaoyu
Antibodies 12 (4) (2023doi
 
Comparative Metabolic Study of Tamarindus indica L.’s Various Organs Based on GC/MS Analysis, In Silico and In Vitro Anti-Inflammatory and Wound Healing Activities
Aly, Shaza H.; El-Hassab, Mahmoud A.; Elhady, Sameh S.; Gad, Haidy A.
Plants 12 (1) (2023doi
 
Green Route Synthesis and Molecular Docking of Azines Using Cellulose Sulfuric Acid under Microwave Irradiation
Gomha, Sobhi M.; Riyadh, Sayed M.; Alharbi, Reem A. K.; Zaki, Magdi E. A.; Abolibda, Tariq Z.; Farag, Basant
Crystals 13 (2) (2023doi
 
Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor
Alshahrani, Saeed; Al-Majid, Abdullah M.; Ali, M.; Alamary, Abdullah S.; Abu-Serie, Marwa M.; Dömling, Alexander; Shafiq, Muhammad; Ul-Haq, Zaheer; Barakat, Assem
Separations 10 (4) (2023doi
 
miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies
Cai, Chenjing; Lin, Haoyu; Wang, Hongyi; Xu, Youjun; Ouyang, Qi; Lai, Luhua; Pei, Jianfeng
Biomolecules 13 (1) (2023doi
 
Anti-Yeasts, Antioxidant and Healing Properties of Henna Pre-Treated by Moist Heat and Molecular Docking of Its Major Constituents, Chlorogenic and Ellagic Acids, with Candida albicans and Geotrichum candidum Proteins
Alsalamah, Sulaiman A.; Alghonaim, Mohammed I.; Jusstaniah, Mohammed; Abdelghany, Tarek M.
Life 13 (9) (2023doi
 
Benzophenone Derivatives with Histamine H3 Receptor Affinity and Cholinesterase Inhibitory Potency as Multitarget-Directed Ligands for Possible Therapy of Alzheimer’s Disease
Godyń, Justyna; Zaręba, Paula; Stary, Dorota; Kaleta, Maria; Kuder, Kamil J.; Latacz, Gniewomir; Mogilski, Szczepan; Reiner-Link, David; Frank, Annika; Doroz-Płonka, Agata; Olejarz-Maciej, Agnieszka; Sudoł-Tałaj, Sylwia; Nolte, Tobias; Handzlik, Jadwiga; Stark, Holger; Więckowska, Anna; Malawska, Barbara; Kieć-Kononowicz, Katarzyna; Łażewska, Dorota; Bajda, Marek
Molecules 28 (1) (2023doi
 
Application of Convolutional Neural Networks Using Action Potential Shape for In-Silico Proarrhythmic Risk Assessment
Jeong, Da U.; Yoo, Yedam; Marcellinus, Aroli; Lim, Ki M.
Biomedicines 11 (2) (2023doi
 
Novel Aminopyrimidine-2,4-diones, 2-Thiopyrimidine-4-ones, and 6-Arylpteridines as Dual-Target Inhibitors of BRD4/PLK1: Design, Synthesis, Cytotoxicity, and Computational Studies
El-Kalyoubi, Samar; El-Sebaey, Samiha A.; Elfeky, Sherin M.; Al-Ghulikah, Hanan A.; El-Zoghbi, Mona S.
Pharmaceuticals 16 (9) (2023doi
 
Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation
Gatfaoui, Sofian; Issaoui, Noureddine; Kazachenko, Aleksandr S.; Al-Dossary, Omar M.; Kumar, Naveen; Roisnel, Thierry; Marouani, Houda; Kazachenko, Anna S.; Malyar, Yuriy N.
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Food Plant Secondary Metabolites Antiviral Activity and Their Possible Roles in SARS-CoV-2 Treatment: An Overview
Giordano, Deborah; Facchiano, Angelo; Carbone, Virginia
Molecules 28 (6) (2023doi
 
Revealing the Underlying Mechanism of Acacia Nilotica against Asthma from a Systematic Perspective: A Network Pharmacology and Molecular Docking Study
Alnusaire, Taghreed S.; Qasim, Sumera; Al-Sanea, Mohammad M.; Hendawy, Omnia; Uttra, Ambreen M.; Ahmed, Shaimaa R.
Life 13 (2) (2023doi
 
A Structural Model for the Core Nup358-BicD2 Interface
Gibson, James M.; Zhao, Xiaoxin; Ali, M. Y.; Solmaz, Sozanne R.; Wang, Chunyu
Biomolecules 13 (10) (2023doi
 
Chemical Composition and Antimicrobial Activity of Essential Oils
Garzoli, Stefania
Plants 12 (4) (2023doi
 
Structural Investigations on Novel Non-Nucleoside Inhibitors of Human Norovirus Polymerase
Giancotti, Gilda; Nannetti, Giulio; Padalino, Gilda; Landini, Martina; Santos-Ferreira, Nanci; Van Dycke, Jana; Naccarato, Valentina; Patel, Usheer; Silvestri, Romano; Neyts, Johan; Gozalbo-Rovira, Roberto; Rodríguez-Díaz, Jésus; Rocha-Pereira, Joana; Brancale, Andrea; Ferla, Salvatore; Bassetto, Marcella
Viruses 15 (1) (2023doi
 
Identification of Drug Targets and Their Inhibitors in Yersinia pestis Strain 91001 through Subtractive Genomics, Machine Learning, and MD Simulation Approaches
Ali, Hamid; Samad, Abdus; Ajmal, Amar; Ali, Amjad; Ali, Ijaz; Danial, Muhammad; Kamal, Masroor; Ullah, Midrar; Ullah, Riaz; Kalim, Muhammad
Pharmaceuticals 16 (8) (2023doi
 
Huang, Yen-Hua; Yang, Po-Chun; Lin, En-Shyh; Ho, Ya-Yeh; Peng, Wei-Feng; Lu, Hsin-Pin; Huang, Chien-Chih; Huang, Cheng-Yang
Molecules 28 (2) (2023doi
 
Geranyl Diphosphate Synthase (CrtE) Inhibition Using Alendronate Enhances Isoprene Production in Recombinant Synechococcus elongatus UTEX 2973: A Step towards Isoprene Biorefinery
Yadav, Indrajeet; Rautela, Akhil; Gangwar, Agendra; Kesari, Vigya; Padhi, Aditya K.; Kumar, Sanjay
Fermentation 9 (3) (2023doi
 
Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles
Bieri, Cecile; Esmel, Akori; Keita, Melalie; Owono, Luc C.; Dali, Brice; Megnassan, Eugene; Miertus, Stanislav; Frecer, Vladimir
International Journal of Molecular Sciences 24 (8) (2023doi
 
Eco-Friendly Synthesis of 1H-benzo[d]imidazole Derivatives by ZnO NPs Characterization, DFT Studies, Antioxidant and Insilico Studies
Mohammed, Samar M.; Shehab, Wesam S.; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Abdellattif, Magda H.; Zordok, Wael A.; Tantawy, Eman S.
Pharmaceuticals 16 (7) (2023doi
 
Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors
Alghamdi, Adel; Abouzied, Amr S.; Alamri, Abdulwahab; Anwar, Sirajudheen; Ansari, Mukhtar; Khadra, Ibrahim; Zaki, Yasser H.; Gomha, Sobhi M.
Current Issues in Molecular Biology 45 (2) (20231422-1442 doi
 
Synthesis, Characterization, Theoretical and Experimental Anticancer Evaluation of Novel Cocrystals of 5-Fluorouracil and Schiff Bases against SW480 Colorectal Carcinoma
Jubeen, Farhat; Jabeen, Ishrat; Aftab, Usman; Noor, Sadia; Hareem, Mah E.; Sultan, Misbah; Kazi, Mohsin
Pharmaceutics 15 (7) (2023doi
 
In Silico Binding of 2-Aminocyclobutanones to SARS-CoV-2 Nsp13 Helicase and Demonstration of Antiviral Activity
Mohammad, Thahani S. Habeeb; Gupta, Yash; Reidl, Cory T.; Nicolaescu, Vlad; Gula, Haley; Durvasula, Ravi; Kempaiah, Prakasha; Becker, Daniel P.
International Journal of Molecular Sciences 24 (6) (2023doi
 
Stereochemistry of Chiral 2-Substituted Chromanes: Twist of the Dihydropyran Ring and Specific Optical Rotation
Yang, Bei-Bei; Gao, Fan; Yang, Ya-Dong; Wang, Ru; Li, Xin; Li, Li
Molecules 28 (1) (2023doi
 
Synthesis, Computational Studies and Anti-Tuberculosis Activity of Benzoxazines That Act as RAGE Inhibitors
Bharathkumar, Hanumantharayappa; Mohan, Surender; Baday, Sefer; Lobie, Peter E.; Basappa, Basappa
Applied Microbiology 3 (1) (2023254-264 doi
 
Effect of Phenolics from Aeonium arboreum on Alpha Glucosidase, Pancreatic Lipase, and Oxidative Stress; a Bio-Guided Approach
Alfeqy, Marwah M.; El-Hawary, Seham S.; El-Halawany, Ali M.; Rabeh, Mohamed A.; Alshehri, Saad A.; Serry, Aya M.; Fahmy, Heba A.; Ezzat, Marwa I.
Pharmaceutics 15 (11) (2023doi
 
New Succinimide–Thiazolidinedione Hybrids as Multitarget Antidiabetic Agents: Design, Synthesis, Bioevaluation, and Molecular Modelling Studies
Huneif, Mohammed A.; Mahnashi, Mater H.; Jan, Muhammad S.; Shah, Muhammad; Almedhesh, Sultan A.; Alqahtani, Seham M.; Alzahrani, Mohammad J.; Ayaz, Muhammad; Ullah, Farhat; Rashid, Umer; Sadiq, Abdul
Molecules 28 (3) (2023doi
 
Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4
Aldahish, Afaf; Balaji, Prasanalakshmi; Vasudevan, Rajalakshimi; Kandasamy, Geetha; James, Jainey P.; Prabahar, Kousalya
Journal of Personalized Medicine 13 (4) (2023doi
 
The C-Terminus of Panusin, a Lobster β-Defensin, Is Crucial for Optimal Antimicrobial Activity and Serum Stability
Bello-Madruga, Roberto; Valle, Javier; Jiménez, M. Á; Torrent, Marc; Montero-Alejo, Vivian; Andreu, David
Pharmaceutics 15 (6) (2023doi
 
Detection of Coronaviruses in Bats in Lebanon during 2020
Kandeil, Ahmed; Abi-Said, Mounir; Badra, Rebecca; El-Shesheny, Rabeh; Al-Karmalawy, Ahmed A.; Alnajjar, Radwan; Khalid, Zumama; Kamel, Mina N.; Abi Habib, Walid; Abdallah, Jad; Dhanasekaran, Vijaykrishna; Webby, Richard; Kayali, Ghazi
Pathogens 12 (7) (2023doi
 
In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
Ghufran, Mehreen; Ullah, Mehran; Khan, Haider A.; Ghufran, Sabreen; Ayaz, Muhammad; Siddiq, Muhammad; Abbas, Syed Q.; Hassan, Syed S.; Bungau, Simona
Bioengineering 10 (1) (2023doi
 
Evaluation of Biomedical Applications for Linseed Extract: Antimicrobial, Antioxidant, Anti-Diabetic, and Anti-Inflammatory Activities In Vitro
Alawlaqi, Mohamed M.; Al-Rajhi, Aisha M. H.; Abdelghany, Tarek M.; Ganash, Magdah; Moawad, Hanan
Journal of Functional Biomaterials 14 (6) (2023doi
 
Cytotoxicity and Oxidative Stress Effects of Indene on Coelomocytes of Earthworm (Eisenia foetida): Combined Analysis at Cellular and Molecular Levels
Huo, Chengqian; Zhao, Qiang; Liu, Rutao; Li, Xiangxiang; He, Falin; Jing, Mingyang; Wan, Jingqiang; Zong, Wansong
Toxics 11 (2) (2023doi
 
Overview of Prostaglandin E2 (PGE2)-Targeting Radiolabelled Imaging Probes from Preclinical Perspective: Lessons Learned and Road Ahead
Képes, Zita; Dénes, Noémi; Kertész, István; Hajdu, István; Trencsényi, György
International Journal of Molecular Sciences 24 (8) (2023doi
 
Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives
Vottero, Paola; Wang, Qian; Michalak, Marek; Aminpour, Maral; Tuszynski, Jack A.
Cancers 15 (6) (2023doi
 
Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement
Menin, Silvia; Pavan, Matteo; Salmaso, Veronica; Sturlese, Mattia; Moro, Stefano
International Journal of Molecular Sciences 24 (4) (2023doi
 
The Role of Pyrazolo[3,4-d]pyrimidine-Based Kinase Inhibitors in The Attenuation of CCl4-Induced Liver Fibrosis in Rats
Ghobrial, Diana K.; El-Nikhely, Nefertiti; Sheta, Eman; Ragab, Hanan M.; Rostom, Sherif A. F.; Saeed, Hesham; Wahid, Ahmed
Antioxidants 12 (3) (2023doi
 
Molecular Mechanisms of Aggregation of Canine SOD1 E40K Amyloidogenic Mutant Protein
Wakayama, Kento; Kimura, Shintaro; Kobatake, Yui; Kamishina, Hiroaki; Nishii, Naohito; Takashima, Satoshi; Honda, Ryo; Kamatari, Yuji O.
Molecules 28 (1) (2023doi
 
Design, Synthesis, and Antiproliferative Activity of New 5-Chloro-indole-2-carboxylate and Pyrrolo[3,4-b]indol-3-one Derivatives as Potent Inhibitors of EGFRT790M/BRAFV600E Pathways
Al-Wahaibi, Lamya H.; Mohammed, Anber F.; Abdelrahman, Mostafa H.; Trembleau, Laurent; Youssif, Bahaa G. M.
Molecules 28 (3) (2023doi
 
A Novel Aldisine Derivative Exhibits Potential Antitumor Effects by Targeting JAK/STAT3 Signaling
Wang, Dong-Ping; Wu, Li-Hong; Li, Rui; He, Na; Zhang, Qian-Yue; Zhao, Chen-Yang; Jiang, Tao
Marine Drugs 21 (4) (2023doi
 
Designing Click One-Pot Synthesis and Antidiabetic Studies of 1,2,3-Triazole Derivatives
Shafique, Kainat; Farrukh, Aftab; Mahmood Ali, Tariq; Qasim, Sumera; Jafri, Laila; Abd-Rabboh, Hisham S. M.; Al-Anazy, Murefah M.; Kalsoom, Saima
Molecules 28 (7) (2023doi
 
Cross-Serological Reaction of Glandless Cottonseed Proteins to Peanut and Tree Nut Allergic IgE
Mattison, Christopher P.; He, Zhongqi; Zhang, Dunhua; Dupre, Rebecca; Lloyd, Steven W.
Molecules 28 (4) (2023doi
 
Khan, Imran; Mohanta, Tapan K.; Ihsan, Nuzhat; Halim, Sobia A.; Khan, Ajmal; Rehman, Najeeb U.; Khan, Faizullah; Khalid, Asaad; Abdalla, Ashraf N.; Karim, Nasiara; Al-Harrasi, Ahmed
Antioxidants 12 (1) (2023doi
 
Computational Models That Use a Quantitative Structure–Activity Relationship Approach Based on Deep Learning
Matsuzaka, Yasunari; Uesawa, Yoshihiro
Processes 11 (4) (2023doi
 
Novel Thiazole-Based SIRT2 Inhibitors Discovered via Molecular Modelling Studies and Enzymatic Assays
Abbotto, Elena; Casini, Beatrice; Piacente, Francesco; Scarano, Naomi; Cerri, Elena; Tonelli, Michele; Astigiano, Cecilia; Millo, Enrico; Sturla, Laura; Bruzzone, Santina; Cichero, Elena
Pharmaceuticals 16 (9) (2023doi
 
Pharmacological Evaluation of Acacia nilotica Flower Extract against Helicobacter pylori and Human Hepatocellular Carcinoma In Vitro and In Silico
Al-Rajhi, Aisha M. H.; Qanash, Husam; Bazaid, Abdulrahman S.; Binsaleh, Naif K.; Abdelghany, Tarek M.
Journal of Functional Biomaterials 14 (4) (2023doi
 
Computer-Aided Drug Design: An Update
Sass, Peter; Yu, Wenbo; Weber, David J.; MacKerell, Alexander D.
Antibiotics: Methods and Protocols Springer US (2023123-152 doi
 
Comparative Investigation into the Roles of Imipenem:Cyclodextrin Complexation and Antibiotic Combination in Combatting Antimicrobial Resistance in Gram-Negative Bacteria
Farhan, Sara M.; El-Baky, Rehab M.; Ahmed, Hala R.; Fathalla, Zeinab; Alamri, Ali; Abdelkader, Hamdy; Fatease, Adel A.
Pharmaceuticals 16 (10) (2023doi
 
Anti-Inflammatory, Anti-Oxidant, GC-MS Profiling and Molecular Docking Analyses of Non-Polar Extracts from Five Salsola Species
Elwekeel, Ahlam; Hassan, Marwa H. A.; Almutairi, Ebtihaj; AlHammad, Maryam; Alwhbi, Farah; Abdel-Bakky, Mohamed S.; Amin, Elham; Mohamed, Enas I. A.
Separations 10 (2) (2023doi
 
Benzimidazole Derivatives Suppress Fusarium Wilt Disease via Interaction with ERG6 of Fusarium equiseti and Activation of the Antioxidant Defense System of Pepper Plants
El-Nagar, Asmaa; Elzaawely, Abdelnaser A.; El-Zahaby, Hassan M.; Xuan, Tran D.; Khanh, Tran D.; Gaber, Mohamed; El-Wakeil, Nadia; El-Sayed, Yusif; Nehela, Yasser
Journal of Fungi 9 (2) (2023doi
 
Synergistic Benefits: Exploring the Anti-Virulence Effects of Metformin/Vildagliptin Antidiabetic Combination against Pseudomonas aeruginosa via Controlling Quorum Sensing Systems
Khayat, Maan T.; Abbas, Hisham A.; Ibrahim, Tarek S.; Elbaramawi, Samar S.; Khayyat, Ahdab N.; Alharbi, Majed; Hegazy, Wael A. H.; Yehia, Fatma Al-zahraa A.
Biomedicines 11 (5) (2023doi
 
Acetylcholine Esterase Inhibitory Effect, Antimicrobial, Antioxidant, Metabolomic Profiling, and an In Silico Study of Non-Polar Extract of The Halotolerant Marine Fungus Penicillium chrysogenum MZ945518
El-Sayed, Heba; Hamada, Marwa A.; Elhenawy, Ahmed A.; Sonbol, Hana; Abdelsalam, Asmaa
Microorganisms 11 (3) (2023doi
 
Diminishing the Pathogenesis of the Food-Borne Pathogen Serratia marcescens by Low Doses of Sodium Citrate
Khayat, Maan T.; Elbaramawi, Samar S.; Nazeih, Shaimaa I.; Safo, Martin K.; Khafagy, El-Sayed; Ali, Mohamed A. M.; Abbas, Hisham A.; Hegazy, Wael A. H.; Seleem, Noura M.
Biology 12 (4) (2023doi
 
In Silico Insights Toward the Exploration of Adenosine Receptors Ligand Recognition
Bassani, Davide; Moro, Stefano
Springer Berlin Heidelberg (20231-41 doi
 
Antimicrobial Activity of Novel Ni(II) and Zn(II) Complexes with (E)-2-((5-Bromothiazol-2-yl)imino)methyl)phenol Ligand: Synthesis, Characterization and Molecular Docking Studies
Al-Qadsy, Inas; Saeed, Waseem S.; Al-Owais, Ahmad A.; Semlali, Abdelhabib; Alrabie, Ali; Al-Faqeeh, Lena A.; Alsaeedy, Mohammed; Al-Adhreai, Arwa; Al-Odayni, Abdel-Basit; Farooqui, Mazahar
Antibiotics 12 (11) (2023doi
 
Impact of Synthesized Indoloquinoline Analog to Isolates from Cryptolepis sanguinolenta on Tumor Growth Inhibition and Hepatotoxicity in Ehrlich Solid Tumor-Bearing Female Mice
Nofal, Amany E.; Elmongy, Elshaymaa I.; Hassan, Engy A.; Tousson, Ehab; Ahmed, Abdullah A. S.; El Sayed, Ibrahim E.; Binsuwaidan, Reem; Sakr, Manar
Cells 12 (7) (2023doi
 
Bioinformatics Tools for the Analysis of Active Compounds Identified in Ranunculaceae Species
Mareş, Cătălina; Udrea, Ana-Maria; Şuţan, Nicoleta A.; Avram, Speranţa
Pharmaceuticals 16 (6) (2023doi
 
Tool and Techniques on Computer-Aided Drug Design for Targeted Cancer Therapy
Malviya, Rishabha; Sundram, Sonali; Niveditha, V. G.; Sindhu, V.; Kizhakedathil, Moni Philip Jacob; Sundari, I. Shanmuga; Balasubramaniyan, Malathi
Targeted Cancer Therapy in Biomedical Engineering Springer Nature Singapore (2023781-829 doi
 
Green Synthesis and Molecular Docking Study of Some New Thiazoles Using Terephthalohydrazide Chitosan Hydrogel as Ecofriendly Biopolymeric Catalyst
Al-Humaidi, Jehan Y.; Gomha, Sobhi M.; El-Ghany, Nahed A. Abd; Farag, Basant; Zaki, Magdi E. A.; Abolibda, Tariq Z.; Mohamed, Nadia A.
Catalysts 13 (9) (2023doi
 
New Insights into the LANCL2-ABA Binding Mode towards the Evaluation of New LANCL Agonists
Scarano, Naomi; Di Palma, Francesco; Origlia, Nicola; Musumeci, Francesca; Schenone, Silvia; Spinelli, Sonia; Passalacqua, Mario; Zocchi, Elena; Sturla, Laura; Cichero, Elena; Cavalli, Andrea
Pharmaceutics 15 (12) (2023doi
 
Chemistry, Synthesis, and Structure Activity Relationship of Anticancer Quinoxalines
Zayed, Mohamed F.
Chemistry 5 (4) (20232566-2587 doi
 
Development of Novel Ligands That Modulate Innate-Like T Cells
Ishikawa, Hayato; Takayama, Hiromitsu; Inuki, Shinsuke
New Tide of Natural Product Chemistry Springer Nature Singapore (2023355-377 doi
 
In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation
Shahab, Muhammad; Danial, Muhammad; Khan, Taimur; Liang, Chaoqun; Duan, Xiuyuan; Wang, Daixi; Gao, Hanzi; Zheng, Guojun
Biomedicines 11 (3) (2023doi
 
In Silico and In Vitro Evaluation of the Mechanism of Action of Three VX809-Based Hybrid Derivatives as Correctors of the F508del CFTR Protein
Baroni, Debora; Scarano, Naomi; Ludovico, Alessandra; Brandas, Chiara; Parodi, Alice; Lunaccio, Dario; Fossa, Paola; Moran, Oscar; Cichero, Elena; Millo, Enrico
Pharmaceuticals 16 (12) (2023doi
 
Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation
Al-Gaber, Mohamed A.; Abd El-Lateef, Hany M.; Khalaf, Mai M.; Shaaban, Saad; Shawky, Mohamed; Mohamed, Gehad G.; Abdou, Aly; Gouda, Mohamed; Abu-Dief, Ahmed M.
Materials 16 (3) (2023doi
 
A Concise Review of the Recent Structural Explorations of Chromones as MAO-B Inhibitors: Update from 2017 to 2023
Ipe, Reshma S.; Kumar, Sunil; Benny, Feba; Jayan, Jayalakshmi; Manoharan, Amritha; Sudevan, Sachitra T.; George, Ginson; Gahtori, Prashant; Kim, Hoon; Mathew, Bijo
Pharmaceuticals 16 (9) (2023doi
 
Machine Learning-Based Virtual Screening and Molecular Simulation Approaches Identified Novel Potential Inhibitors for Cancer Therapy
Shahab, Muhammad; Zheng, Guojun; Khan, Abbas; Wei, Dongqing; Novikov, Alexander S.
Biomedicines 11 (8) (2023doi
 
Novel Anti-Acetylcholinesterase Effect of Euonymus laxiflorus Champ. Extracts via Experimental and In Silico Studies
Nguyen, Van B.; Wang, San-Lang; Phan, Tu Q.; Doan, Manh D.; Phan, Thi K.; Pham, Thi H.; Nguyen, Anh D.
Life 13 (6) (2023doi
 
eEF2K Inhibitor Design: The Progression of Exemplary Structure-Based Drug Design
Klupt, Kody A.; Jia, Zongchao
Molecules 28 (3) (2023doi
 
Effect of Phlorotannins from Brown Algae Costaria costata on α-N-Acetylgalactosaminidase Produced by Duodenal Adenocarcinoma and Melanoma Cells
Bakunina, Irina; Imbs, Tatiana; Likhatskaya, Galina; Grigorchuk, Valeria; Zueva, Anastasya; Malyarenko, Olesya; Ermakova, Svetlana
Marine Drugs 21 (1) (2023doi
 
Biologically Potent Benzimidazole-Based-Substituted Benzaldehyde Derivatives as Potent Inhibitors for Alzheimer's Disease along with Molecular Docking Study
Adalat, Bushra; Rahim, Fazal; Rehman, Wajid; Ali, Zarshad; Rasheed, Liaqat; Khan, Yousaf; Farghaly, Thoraya A.; Shams, Sulaiman; Taha, Muhammad; Wadood, Abdul; Shah, Syed A. A.; Abdellatif, Magda H.
Pharmaceuticals 16 (2) (2023doi
 
Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells
Wang, Shu; Malebari, Azizah M.; Greene, Thomas F.; Kandwal, Shubhangi; Fayne, Darren; Nathwani, Seema M.; Zisterer, Daniela M.; Twamley, Brendan; O’Boyle, Niamh M.; Meegan, Mary J.
Pharmaceuticals 16 (7) (2023doi
 
Inhibition of Erythromycin and Erythromycin-Induced Resistance among Staphylococcus aureus Clinical Isolates
Mahfouz, Aya A.; Said, Heba S.; Elfeky, Sherin M.; Shaaban, Mona I.
Antibiotics 12 (3) (2023doi
 
Structure-Based Virtual Screening of Furan-1,3,4-Oxadiazole Tethered N-phenylacetamide Derivatives as Novel Class of hTYR and hTYRP1 Inhibitors
Irfan, Ali; Faisal, Shah; Ahmad, Sajjad; Al-Hussain, Sami A.; Javed, Sadia; Zahoor, Ameer F.; Parveen, Bushra; Zaki, Magdi E. A.
Pharmaceuticals 16 (3) (2023doi
 
Evaluation of Some Benzo[g]Quinazoline Derivatives as Antiviral Agents against Human Rotavirus Wa Strain: Biological Screening and Docking Study
Abuelizz, Hatem A.; Bakheit, Ahmed H.; Marzouk, Mohamed; El-Senousy, Waled M.; Abdellatif, Mohamed M.; Mostafa, Gamal A. E.; Al-Salahi, Rashad
Current Issues in Molecular Biology 45 (3) (20232409-2421 doi
 
Sugiol Masters Apoptotic Precision to Halt Gastric Cancer Cell Proliferation
Bakhsh, Tahani; Abuzahrah, Samah S.; Qahl, Safa H.; Akela, Mohamed A.; Rather, Irfan A.
Pharmaceuticals 16 (11) (2023doi
 
Novel Coumarin Derivatives as Potential Urease Inhibitors for Kidney Stone Prevention and Antiulcer Therapy: From Synthesis to In Vivo Evaluation
Shahzadi, Kiran; Bukhari, Syed M.; Zaidi, Asma; Wani, Tanveer A.; Jan, Muhammad S.; Zargar, Seema; Rashid, Umer; Farooq, Umar; Khushal, Aneela; Khan, Sara
Pharmaceuticals 16 (11) (2023doi
 
Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2
Bakheit, Ahmed H.; Saquib, Quaiser; Ahmed, Sarfaraz; Ansari, Sabiha M.; Al-Salem, Abdullah M.; Al-Khedhairy, Abdulaziz A.
Viruses 15 (11) (2023doi
 
Terpenoids from Myrrh and Their Cytotoxic Activity against HeLa Cells
Kuck, Katrin; Unterholzner, Anna; Lipowicz, Bartosz; Schwindl, Sebastian; Jürgenliemk, Guido; Schmidt, Thomas J.; Heilmann, Jörg
Molecules 28 (4) (2023doi
 
An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches
Irfan, Ali; Faisal, Shah; Ahmad, Sajjad; Saif, Muhammad J.; Zahoor, Ameer F.; Khan, Samreen G.; Javid, Jamila; Al-Hussain, Sami A.; Muhammed, Muhammed T.; Zaki, Magdi E. A.
Biomedicines 11 (11) (2023doi
 
α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death
Abuasaker, Baraa; Garrido, Eduardo; Vilaplana, Marta; Gómez-Zepeda, Jesús D.; Brun, Sonia; Garcia-Cajide, Marta; Mauvezin, Caroline; Jaumot, Montserrat; Pujol, Maria D.; Rubio-Martínez, Jaime; Agell, Neus
International Journal of Molecular Sciences 24 (1) (2023doi
 
In Silico Development of Novel Benzofuran-1,3,4-Oxadiazoles as Lead Inhibitors of M. tuberculosis Polyketide Synthase 13
Irfan, Ali; Faisal, Shah; Zahoor, Ameer F.; Noreen, Razia; Al-Hussain, Sami A.; Tuzun, Burak; Javaid, Rakshanda; Elhenawy, Ahmed A.; Zaki, Magdi E. A.; Ahmad, Sajjad; Abdellattif, Magda H.
Pharmaceuticals 16 (6) (2023doi
 
From Genome Mining to Protein Engineering: A Structural Bioinformatics Route
Selvarajoo, Kumar; Smith, Derek J.
Computational Biology and Machine Learning for Metabolic Engineering and Synthetic Biology Springer US (202379-94 doi
 
BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies
Irfan, Ali; Zahoor, Ameer F.; Rasul, Azhar; Al-Hussain, Sami A.; Faisal, Shah; Ahmad, Sajjad; Noor, Rida; Muhammed, Muhammed T.; Zaki, Magdi E. A.
International Journal of Molecular Sciences 24 (3) (2023doi
 
AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way
Zhang, Zhi-Wei; Lu, Wen-Cai
Biomolecules 13 (4) (2023doi
 
Effects of Anthropogenic Chemicals on Hermatypic Corals with Special Reference to Gene Expression
Takeuchi, Ichiro; Yamashiro, Hideyuki; Ishibashi, Hiroshi; Takeuchi, Ichiro
Coral Reefs of Eastern Asia under Anthropogenic Impacts Springer International Publishing (2023153-166 doi
 
In Silico Methodologies to Improve Antioxidants’ Characterization from Marine Organisms
Lauritano, Chiara; Montuori, Eleonora; De Falco, Gabriele; Carrella, Sabrina
Antioxidants 12 (3) (2023doi
 
Comparative Efficacy of Systemic and Combination Fungicides for the Control of Alternaria Leaf Spot of Cabbage
Ishieze, Patience U.; Amuji, Chinedu F.; Ugwuoke, Kevin I.; Baiyeri, Paul K.; Eze, Michael O.
Applied Microbiology 3 (3) (2023906-914 doi
 
Sulfated Triterpene Glycosides from the Far Eastern Sea Cucumber Cucumaria djakonovi: Djakonoviosides C1, D1, E1, and F1; Cytotoxicity against Human Breast Cancer Cell Lines; Quantitative Structure–Activity Relationships
Silchenko, Alexandra S.; Kalinovsky, Anatoly I.; Avilov, Sergey A.; Popov, Roman S.; Chingizova, Ekaterina A.; Menchinskaya, Ekaterina S.; Zelepuga, Elena A.; Panina, Elena G.; Stepanov, Vadim G.; Kalinin, Vladimir I.; Dmitrenok, Pavel S.
Marine Drugs 21 (12) (2023doi
 
Experimental Validation of MHC Class I and II Peptide-Based Potential Vaccine Candidates for Human Papilloma Virus Using Sprague-Dawly Models
Ismail, Mehreen; Bai, Baogang; Guo, Jinlei; Bai, Yuhui; Sajid, Zureesha; Muhammad, Syed A.; Shaikh, Rehan S.
Molecules 28 (4) (2023doi
 
6
Basak, Subhash C.; Vračko, Marjan; Lungu, Claudiu N.
Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023151-169 doi
 
Targeting the Human Influenza a Virus: The Methods, Limitations, and Pitfalls of Virtual Screening for Drug-like Candidates Including Scaffold Hopping and Compound Profiling
Scior, Thomas; Cuanalo-Contreras, Karina; Islas, Angel A.; Martinez-Laguna, Ygnacio
Viruses 15 (5) (2023doi
 
Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations
Zhao, Zixuan; Ma, Yinghong; Li, Xiangyuan; Morris-Natschke, Susan L.; Sun, Zhaocui; Sun, Zhonghao; Ma, Guoxu; Dong, Zhengqi; Zhao, Xiaohong; Yang, Meihua; Xu, Xudong; Lee, Kuohsiung; Wu, Haifeng; Chen, Chinho
International Journal of Molecular Sciences 24 (2) (2023doi
 
Investigation of Newly Synthesized Bis-Acyl-Thiourea Derivatives of 4-Nitrobenzene-1,2-Diamine for Their DNA Binding, Urease Inhibition, and Anti-Brain-Tumor Activities
Arshad, Nasima; Parveen, Uzma; Channar, Pervaiz A.; Saeed, Aamer; Saeed, Waseem S.; Perveen, Fouzia; Javed, Aneela; Ismail, Hammad; Mir, Muhammad I.; Ahmed, Atteeque; Azad, Basit; Khan, Ishaq
Molecules 28 (6) (2023doi
 
6
Basak, Subhash C.; Vračko, Marjan; Lungu, Claudiu N.
Big Data Analytics in Chemoinformatics and Bioinformatics Elsevier (2023151-169 doi
 
Toxicity Study and Binding Analysis of Newly Synthesized Antifungal N-(4-aryl/cyclohexyl)-2-(pyridine-4-yl carbonyl) hydrazinecarbothioamide Derivative with Bovine Serum Albumin
Wani, Tanveer A.; Bakheit, Ahmed H.; Zargar, Seema; Altwaijry, Nojood; Bhat, Mashooq A.; Alkahtani, Hamad M.; Al-Rasheed, Lamees S.
International Journal of Molecular Sciences 24 (5) (2023doi
 
Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1
Favaro, Annagiulia; Bolcato, Giovanni; Comini, Marcelo A.; Moro, Stefano; Bellanda, Massimo; Sturlese, Mattia
Molecules 28 (3) (2023doi
 
Multi-Fold Computational Analysis to Discover Novel Putative Inhibitors of Isethionate Sulfite-Lyase (Isla) from Bilophila wadsworthia: Combating Colorectal Cancer and Inflammatory Bowel Diseases
Waqas, Muhammad; Halim, Sobia A.; Ullah, Atta; Ali, Assim A.; Khalid, Asaad; Abdalla, Ashraf N.; Khan, Ajmal; Al-Harrasi, Ahmed
Cancers 15 (3) (2023doi
 
YAP/ACSL4 Pathway-Mediated Ferroptosis Promotes Renal Fibrosis in the Presence of Kidney Stones
Li, Lei; Ye, Zehua; Xia, Yuqi; Li, Bojun; Chen, Lijia; Yan, Xinzhou; Yuan, Tianhui; Song, Baofeng; Yu, Weimin; Rao, Ting; Lin, Fangyou; Zhou, Xiangjun; Cheng, Fan
Biomedicines 11 (10) (2023doi
 
Synthesis, Characterization, and Docking Study of Novel Thioureidophosphonate-Incorporated Silver Nanocomposites as Potent Antibacterial Agents
El-Tantawy, Ahmed I.; Elmongy, Elshaymaa I.; Elsaeed, Shimaa M.; Abdel Aleem, Abdel Aleem H.; Binsuwaidan, Reem; Eisa, Wael H.; Salman, Ayah U.; Elharony, Noura E.; Attia, Nour F.
Pharmaceutics 15 (6) (2023doi
 
Fungal Secondary Metabolites/Dicationic Pyridinium Iodide Combinations in Combat against Multi-Drug Resistant Microorganisms
Abdelalatif, Ayoub M.; Elwakil, Bassma H.; Mohamed, Mohamed Z.; Hagar, Mohamed; Olama, Zakia A.
Molecules 28 (6) (2023doi
 
Modulation Effect on Tubulin Polymerization, Cytotoxicity and Antioxidant Activity of 1H-Benzimidazole-2-Yl Hydrazones
Argirova, Maria; Guncheva, Maya; Momekov, Georgi; Cherneva, Emiliya; Mihaylova, Rositsa; Rangelov, Miroslav; Todorova, Nadezhda; Denev, Petko; Anichina, Kameliya; Mavrova, Anelia; Yancheva, Denitsa
Molecules 28 (1) (2023doi
 
Combining MOE Bioinformatics Analysis and In Vitro Pseudovirus Neutralization Assays to Predict the Neutralizing Ability of CV30 Monoclonal Antibody on SARS-CoV-2 Variants
Zhu, Yajuan; Xiong, Husheng; Liu, Shuang; Wu, Dawei; Zhang, Xiaomin; Shi, Xiaolu; Qu, Jing; Chen, Long; Liu, Zheng; Peng, Bo; Zhang, Dingmei
Viruses 15 (7) (2023doi
 
Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimers Agents: In Vitro and In Silico Approaches
Anwar, Saeed; Rehman, Wajid; Hussain, Rafaqat; Khan, Shoaib; Alanazi, Mohammed M.; Alsaif, Nawaf A.; Khan, Yousaf; Iqbal, Shahid; Naz, Adeela; Hashmi, Muhammad A.
Pharmaceuticals 16 (7) (2023doi
 
Repurposing of Doramectin as a New Anti-Zika Virus Agent
Zhu, Yujia; Liang, Minqi; Yu, Jianchen; Zhang, Bingzhi; Zhu, Ge; Huang, Yun; He, Zhenjian; Yuan, Jie
Viruses 15 (5) (2023doi
 
Design, Synthesis, In Silico Studies and In Vitro Evaluation of New Indole- and/or Donepezil-like Hybrids as Multitarget-Directed Agents for Alzheimer’s Disease
Angelova, Violina T.; Georgiev, Borislav; Pencheva, Tania; Pajeva, Ilza; Rangelov, Miroslav; Todorova, Nadezhda; Zheleva-Dimitrova, Dimitrina; Kalcheva-Yovkova, Elena; Valkova, Iva V.; Vassilev, Nikolay; Mihaylova, Rositsa; Stefanova, Denitsa; Petrov, Boris; Voynikov, Yulian; Tzankova, Virginia
Pharmaceuticals 16 (9) (2023doi
 
Gas Chromatography
Abd-ElGawad, Ahmed M.; Ahmed, Rania F.; Essa, Ahmed F.; Gendy, Abd El-Nasser G. El; El-Newary, Samah A.; Elshamy, Abdelsamed I.; Sarker, Tushar C.; El-Amier, Yasser A.
Chemistry 5 (4) (20232257-2272 doi
 
New Indole-3-Propionic Acid and 5-Methoxy-Indole Carboxylic Acid Derived Hydrazone Hybrids as Multifunctional Neuroprotectors
Anastassova, Neda; Stefanova, Denitsa; Hristova-Avakumova, Nadya; Georgieva, Irina; Kondeva-Burdina, Magdalena; Rangelov, Miroslav; Todorova, Nadezhda; Tzoneva, Rumiana; Yancheva, Denitsa
Antioxidants 12 (4) (2023doi
 
Chemical Space Virtual Screening against Hard-to-Drug RNA Methyltransferases DNMT2 and NSUN6
Zimmermann, Robert A.; Fischer, Tim R.; Schwickert, Marvin; Nidoieva, Zarina; Schirmeister, Tanja; Kersten, Christian
International Journal of Molecular Sciences 24 (7) (2023doi
 
Synthesis and Biological Evaluation of Novel Dispiro-Indolinones with Anticancer Activity
Ivanenkov, Yan A.; Kukushkin, Maxim E.; Beloglazkina, Anastasia A.; Shafikov, Radik R.; Barashkin, Alexander A.; Ayginin, Andrey A.; Serebryakova, Marina S.; Majouga, Alexander G.; Skvortsov, Dmitry A.; Tafeenko, Viktor A.; Beloglazkina, Elena K.
Molecules 28 (3) (2023doi
 
Molluscicidal and Larvicidal Potency of N-Heterocylic Analogs against Biomophalaria alexandrina Snails and Schistosoma mansoni Larval Stages
Sheir, Sherin K.; Elmongy, Elshaymaa I.; Mohamad, Azza H.; Osman, Gamalat Y.; Bendary, Shimaa E.; Ahmed, Abdullah A. S.; Binsuwaidan, Reem; El-Sayed, Ibrahim E.
Pharmaceutics 15 (4) (2023doi
 
Origin of Elevated S-Glutathionylated GAPDH in Chronic Neurodegenerative Diseases
Hyslop, Paul A.; Boggs, Leonard N.; Chaney, Michael O.
International Journal of Molecular Sciences 24 (6) (2023doi
 
Histopathological, Immunohistochemical, Biochemical, and In Silico Molecular Docking Study of Fungal-Mediated Selenium Oxide Nanoparticles on Biomphalaria alexandrina (Ehrenberg, 1831) Snails
Ibrahim, Amina M.; Ghazy, Mahassen; El-Sayed, Heba; Abd El-Hameed, Rehab M.; Khalil, Rehab G.; Korany, Shereen M.; Aloufi, Abeer S.; Hammam, Olfat A.; Morad, Mostafa Y.
Microorganisms 11 (3) (2023doi
 
A Single Active-Site Mutagenesis Confers Enhanced Activity and/or Changed Product Distribution to a Pentalenene Synthase from Streptomyces sp. PSKA01
Liu, Hongshuang; Fang, Senbiao; Zhao, Lin; Men, Xiao; Zhang, Haibo
Bioengineering 10 (3) (2023doi