2024 to Date

Identification of FDA-approved drugs that induce heart regeneration in mammals
Ahmed, Mahmoud Salama; Nguyen, Ngoc Uyen Nhi; Nakada, Yuji; Hsu, Ching-Cheng; Farag, Ayman; Lam, Nicholas T.; Wang, Ping; Thet, Suwannee; Menendez-Montes, Ivan; Elhelaly, Waleed M.; Lou, Xi; Secco, Ilaria; Tomczyk, Mateusz; Zentilin, Lorena; Pei, Jimin; Cui, Miao; Dos Santos, Matthieu; Liu, Xiaoye; Liu, Yan; Zaha, David; Walcott, Gregory; Tomchick, Diana R.; Xing, Chao; Zhang, Cheng Cheng; Grishin, Nick V.; Giacca, Mauro; Zhang, Jianyi; Sadek, Hesham A.
Nature Cardiovascular Research 3 (3) (2024372-388 doi
 
Tumor-repopulating cells evade ferroptosis via PCK2-dependent phospholipid remodeling
Li, Zhe; Xu, Zhi-min; Chen, Wei-peng; Du, Xiao-jing; Ou, Chun-xian; Luo, Zi-kang; Wang, Rong; Zhang, Chu-qing; Ge, Chao-dong; Han, Meng; Wang, Fudi; He, Rong-Rong; Sun, Wan-yang; Ma, Jun; Liang, Xiao-yu; Liu, Zhuo-wei
Nature Chemical Biology (2024doi
 
Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Garcia-Maldonado, Efren; Huber, Andrew D.; Chai, Sergio C.; Nithianantham, Stanley; Li, Yongtao; Wu, Jing; Poudel, Shyaron; Miller, Darcie J.; Seetharaman, Jayaraman; Chen, Taosheng
Nature Communications 15 (1) (20244054 doi
 
Dynamic diversity of SARS-CoV-2 genetic mutations in a lung transplantation patient with persistent COVID-19
Igari, Hidetoshi; Sakao, Seiichiro; Ishige, Takayuki; Saito, Kengo; Murata, Shota; Yahaba, Misuzu; Taniguchi, Toshibumi; Suganami, Akiko; Matsushita, Kazuyuki; Tamura, Yutaka; Suzuki, Takuji; Ido, Eiji
Nature Communications 15 (1) (20243604 doi
 
Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins
Aziz, Umer Bin Abdul; Saoud, Ali; Bermudez, Marcel; Mieth, Maren; Atef, Amira; Rudolf, Thomas; Arkona, Christoph; Trenkner, Timo; Böttcher, Christoph; Ludwig, Kai; Hoelzemer, Angelique; Hocke, Andreas C.; Wolber, Gerhard; Rademann, Jörg
Nature Communications 15 (1) (20243537 doi
 
Cryo-EM structure of cell-free synthesized human histamine 2 receptor/Gs complex in nanodisc environment
Köck, Zoe; Schnelle, Kilian; Persechino, Margherita; Umbach, Simon; Schihada, Hannes; Januliene, Dovile; Parey, Kristian; Pockes, Steffen; Kolb, Peter; Dötsch, Volker; Möller, Arne; Hilger, Daniel; Bernhard, Frank
Nature Communications 15 (1) (20241831 doi
 
Structure of the p53 degradation complex from HPV16
Wang, John C. K.; Baddock, Hannah T.; Mafi, Amirhossein; Foe, Ian T.; Bratkowski, Matthew; Lin, Ting-Yu; Jensvold, Zena D.; Preciado López, Magdalena; Stokoe, David; Eaton, Dan; Hao, Qi; Nile, Aaron H.
Nature Communications 15 (1) (20241842 doi
 
In vivo assembly enhanced binding effect augments tumor specific ferroptosis therapy
Hou, Da-Yong; Cheng, Dong-Bing; Zhang, Ni-Yuan; Wang, Zhi-Jia; Hu, Xing-Jie; Li, Xin; Lv, Mei-Yu; Li, Xiang-Peng; Jian, Ling-Rui; Ma, Jin-Peng; Sun, Taolei; Qiao, Zeng-Ying; Xu, Wanhai; Wang, Hao
Nature Communications 15 (1) (2024454 doi
 
Ferric reduction by a CYBDOM protein counteracts increased iron availability in root meristems induced by phosphorus deficiency
Maniero, Rodolfo A.; Picco, Cristiana; Hartmann, Anja; Engelberger, Felipe; Gradogna, Antonella; Scholz-Starke, Joachim; Melzer, Michael; Künze, Georg; Carpaneto, Armando; von Wirén, Nicolaus; Giehl, Ricardo F. H.
Nature Communications 15 (1) (2024422 doi
 
A candidate antibody drug for prevention of malaria
Williams, Katherine L.; Guerrero, Steve; Flores-Garcia, Yevel; Kim, Dongkyoon; Williamson, Kevin S.; Siska, Christine; Smidt, Pauline; Jepson, Sofia Z.; Li, Kan; Dennison, S. Moses; Mathis-Torres, Shamika; Chen, Xiaomu; Wille-Reece, Ulrike; MacGill, Randall S.; Walker, Michael; Jongert, Erik; King, C. Richter; Ockenhouse, Christian; Glanville, Jacob; Moon, James E.; Regules, Jason A.; Tan, Yann Chong; Cavet, Guy; Lippow, Shaun M.; Robinson, William H.; Dutta, Sheetij; Tomaras, Georgia D.; Zavala, Fidel; Ketchem, Randal R.; Emerling, Daniel E.
Nature Medicine (2024doi
 
Reduction of DHHC5-mediated beclin 1 S-palmitoylation underlies autophagy decline in aging
Guo, Rui; Liu, Jianping; Min, Xia; Zeng, Wen; Shan, Bing; Zhang, Mengmeng; He, Zhuohao; Zhang, Yaoyang; He, Kaiwen; Yuan, Junying; Xu, Daichao
Nature Structural & Molecular Biology (2024doi
 
Ligandability Assessment of IL-1β by Integrated Hit Identification Approaches
Vulpetti, Anna; Rondeau, Jean-Michel; Bellance, Marie-Hélène; Blank, Jutta; Boesch, Ralf; Boettcher, Andreas; Bornancin, Frédéric; Buhr, Sylvia; Connor, Lauren E.; Dumelin, Christoph E.; Esser, Oliver; Hediger, Michael; Hintermann, Samuel; Hommel, Ulrich; Koch, Elke; Lapointe, Guillaume; Leder, Lukas; Lehmann, Sylvie; Lehr, Philipp; Meier, Peter; Muller, Lionel; Ostermeier, Daniela; Ramage, Paul; Schiebel-Haddad, Sihame; Smith, Alexander Baxter; Stojanovic, Aleksandar; Velcicky, Juraj; Yamamoto, Rina; Hurth, Konstanze
Journal of Medicinal Chemistry (2024doi
 
Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14α-Demethylase as a Key Drug Target
Hargrove, Tatiana Y.; Lamb, David C.; Wawrzak, Zdzislaw; Hull, Marcus; Kelly, Steven L.; Guengerich, F. Peter; Lepesheva, Galina I.
Journal of Medicinal Chemistry (2024doi
 
Exploring Subsite Selectivity within Plasmodium vivax N-Myristoyltransferase Using Pyrazole-Derived Inhibitors
Rodríguez-Hernández, Diego; Fenwick, Michael K.; Zigweid, Rachael; Sankaran, Banumathi; Myler, Peter J.; Sunnerhagen, Per; Kaushansky, Alexis; Staker, Bart L.; Grøtli, Morten
Journal of Medicinal Chemistry (2024doi
 
Discovery of a Potent Dual Son of Sevenless 1 (SOS1) and Epidermal Growth Factor Receptor (EGFR) Inhibitor for the Treatment of Prostate Cancer
Zheng, Lufeng; Zhang, Yuxin; Mei, Shuang; Xie, Tianyuan; Zou, Yunting; Wang, Yuting; Jing, Han; Xu, Shengtao; Dramou, Pierre; Xu, Zhen; Li, Jindong; Zhou, Yang; Niu, Miao-Miao
Journal of Medicinal Chemistry (2024doi
 
Recent Advances on Small-Molecule Inhibitors of Lipocalin-like Proteins
Chen, Siliang; Pan, Zhaoping; Liu, Mingxia; Guo, Linghong; Jiang, Xian; He, Gu
Journal of Medicinal Chemistry (2024doi
 
DNA Interaction and Cleavage Modes of Anthraquinone-Fused Enediynes: A Study on Tiancimycins, Yangpumicins, and Their Semisynthetic Analogues
Wen, Zhongqing; Zhuang, Zhoukang; Liu, Huiming; Wang, Zilong; Feng, Xueqiong; Zhu, Xiangcheng; Yan, Xiaohui; Duan, Yanwen; Huang, Yong
Journal of Medicinal Chemistry (2024doi
 
Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1
Czestkowski, Wojciech; Krzemiński, Łukasz; Piotrowicz, Michał C.; Mazur, Marzena; Pluta, Elżbieta; Andryianau, Gleb; Koralewski, Robert; Matyszewski, Krzysztof; Olejniczak, Sylwia; Kowalski, Michał; Lisiecka, Katarzyna; Kozieł, Rafał; Piwowar, Katarzyna; Papiernik, Diana; Nowotny, Marcin; Napiórkowska-Gromadzka, Agnieszka; Nowak, Elżbieta; Niedziałek, Dorota; Wieczorek, Grzegorz; Siwińska, Anna; Rejczak, Tomasz; Jędrzejczak, Karol; Mulewski, Krzysztof; Olczak, Jacek; Zasłona, Zbigniew; Gołębiowski, Adam; Drzewicka, Katarzyna; Bartoszewicz, Agnieszka
Journal of Medicinal Chemistry (2024doi
 
A Novel NMR-Based Protocol to Screen Ultralow Molecular Weight Fragments
Favaro, Annagiulia; Sturlese, Mattia
Journal of Medicinal Chemistry (2024doi
 
Insights on Structure–Passive Permeability Relationship in Pyrrole and Furan-Containing Macrocycles
Ly, Huy M.; Desgagné, Michael; Nguyen, Duc Tai; Comeau, Christian; Froehlich, Ulrike; Marsault, Éric; Boudreault, Pierre-Luc
Journal of Medicinal Chemistry (2024doi
 
Design and Synthesis of Dual-Target Inhibitors Targeting Androgen Receptors and Glucocorticoid Receptors to Overcome Antiandrogen Resistance in Castration-Resistant Prostate Cancer
Li, Chenfan; Han, Xiaoli; Yan, Qiuxia; Ji, Yang; Zhang, Rongyu; Yuan, Dazhong; Yang, Fulian; Wang, Jianlong; Wu, Meng; Zhou, Jinming
Journal of Medicinal Chemistry (2024doi
 
Discovery of 5-Hydroxy-1,4-naphthoquinone (Juglone) Derivatives as Dual Effective Agents Targeting Platelet-Cancer Interplay through Protein Disulfide Isomerase Inhibition
Juang, Yu-Pu; Tsai, Ju-Ying; Gu, Wan-Lan; Hsu, Hui-Ching; Lin, Chao-Lung; Wu, Chin-Chung; Liang, Pi-Hui
Journal of Medicinal Chemistry (2024doi
 
Single Deletion Unmasks Hidden Anti-Gram-Negative Bacterial Activity of an Insect Defensin-Derived Peptide
Gao, Bin; Li, Ping; Zhu, Shunyi
Journal of Medicinal Chemistry (2024doi
 
Discovery of Novel PROTAC Degraders of p300/CBP as Potential Therapeutics for Hepatocellular Carcinoma
Chang, Qi; Li, Jiayi; Deng, Yue; Zhou, Ruilin; Wang, Bingwei; Wang, Yujie; Zhang, Mingming; Huang, Xun; Li, Yingxia
Journal of Medicinal Chemistry (2024doi
 
Discovery of D25, a Potent and Selective MNK Inhibitor for Sepsis-Associated Acute Spleen Injury
Li, Qiang; Ke, Linmao; Yu, Dandan; Xu, Han; Zhang, Zixuan; Yu, Rilei; Jiang, Tao; Guo, Yue-Wei; Su, Mingzhi; Jin, Xin
Journal of Medicinal Chemistry (2024doi
 
Identification of Novel, Selective Ataxia-Telangiectasia Mutated Kinase Inhibitors with the Ability to Penetrate the Blood–Brain Barrier: The Discovery of AZD1390
Pike, Kurt G.; Hunt, Thomas A.; Barlaam, Bernard; Benstead, David; Cadogan, Elaine; Chen, Kan; Cook, Calum R.; Colclough, Nicola; Deng, Chao; Durant, Stephen T.; Eatherton, Andrew; Goldberg, Kristin; Johnström, Peter; Liu, Libin; Liu, Zhaoqun; Nissink, J. Willem M.; Pang, Chengling; Pass, Martin; Robb, Graeme R.; Roberts, Caroline; Schou, Magnus; Steward, Oliver; Sykes, Andy; Yan, Yumei; Zhai, Baochang; Zheng, Li
Journal of Medicinal Chemistry (2024doi
 
Identifying Marine-Derived Tanzawaic Acid Derivatives as Novel Inhibitors against Osteoclastogenesis and Osteoporosis via Downregulation of NF-κB and NFATc1 Activation
Chen, Chunmei; Xiao, Lingxiang; Luo, Xiaowei; Cai, Jian; Huang, Lishan; Tao, Huaming; Zhou, Xuefeng; Tan, Yanhui; Liu, Yonghong
Journal of Medicinal Chemistry (2024doi
 
Three Rounds of Stability-Guided Optimization and Systematical Evaluation of Oncolytic Peptide LTX-315
Fu, Xing-Yan; Yin, Hao; Chen, Xi-Tong; Yao, Jing-Fang; Ma, Yan-Nan; Song, Min; Xu, Huan; Yu, Qian-Yao; Du, Shan-Shan; Qi, Yun-Kun; Wang, Ke-Wei
Journal of Medicinal Chemistry (2024doi
 
Specific Inhibitors of Mitochondrial Deacylase Sirtuin 4 Endowed with Cellular Activity
Pannek, Martin; Alhalabi, Zayan; Tomaselli, Daniela; Menna, Martina; Fiorentino, Francesco; Robaa, Dina; Weyand, Michael; Puhlmann, Maximilian; Tomassi, Stefano; Barreca, Federica; Tafani, Marco; Zaganjor, Elma; Haigis, Marcia C.; Sippl, Wolfgang; Rotili, Dante; Mai, Antonello; Steegborn, Clemens
Journal of Medicinal Chemistry (2024doi
 
Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties
Lewandowski, Max; Carmina, Melania; Knümann, Loris; Sai, Minh; Willems, Sabine; Kasch, Till; Pollinger, Julius; Knapp, Stefan; Marschner, Julian A.; Chaikuad, Apirat; Merk, Daniel
Journal of Medicinal Chemistry (2024doi
 
Design, Synthesis, and Evaluation of Inhibitors of Hedgehog Acyltransferase
Ritzefeld, Markus; Zhang, Leran; Xiao, Zhangping; Andrei, Sebastian A.; Boyd, Olivia; Masumoto, Naoko; Rodgers, Ursula R.; Artelsmair, Markus; Sefer, Lea; Hayes, Angela; Gavriil, Efthymios-Spyridon; Raynaud, Florence I.; Burke, Rosemary; Blagg, Julian; Rzepa, Henry S.; Siebold, Christian; Magee, Anthony I.; Lanyon-Hogg, Thomas; Tate, Edward W.
Journal of Medicinal Chemistry (2024doi
 
Design, synthesis of combretastatin A-4 piperazine derivatives as potential antitumor agents by inhibiting tubulin polymerization and inducing autophagy in HCT116 cells
Zhang, Hangqi; Li, Ming; Zhou, Xueming; Tang, Li; Chen, Guangying; Zhang, Yongmin
European Journal of Medicinal Chemistry (2024116497 doi
 
Probing benzenesulfonamide–thiazolidinone hybrids as multitarget directed ligands for efficient control of type 2 diabetes mellitus through targeting the enzymes: α-glucosidase and carbonic anhydrase II
Gamal, Mona A.; Fahim, Samar H.; Giovannuzzi, Simone; Fouad, Marwa A.; Bonardi, Alessandro; Gratteri, Paola; Supuran, Claudiu T.; Hassan, Ghaneya S.
European Journal of Medicinal Chemistry (2024116434 doi
 
Discovery of novel diaryl substituted isoquinolin-1(2H)-one derivatives as hypoxia-inducible factor-1 signaling inhibitors for the treatment of rheumatoid arthritis
Cai, Li; Xiong, Peng-Fei; Li, Tao; Li, Chong; Wu, Zheng-Xing; Hong, Ya-Ling; Wang, Jin-Ting; Zhang, Meng-Yue; Yang, Xi-Qin; Xu, Qian-Qian; Shi, Huan; Luo, Qi-Chao; Li, Rong; Liu, Ming-Ming
European Journal of Medicinal Chemistry (2024116417 doi
 
Discovery of ganoderic acid A (GAA) PROTACs as MDM2 protein degraders for the treatment of breast cancer
Li, Yan; Li, Guangyu; Zuo, Chenwei; Wang, Xiaolin; Han, Fang; Jia, Yi; Shang, Hai; Tian, Yu
European Journal of Medicinal Chemistry 270 (2024116367 doi
 
Ligand-based design and synthesis of new trityl histamine and trityl cysteamine derivatives as SIRT2 inhibitors for cancer therapy
Badran, Mostafa M.; Abbas, Samar H.; Tateishi, Hiroshi; Maemoto, Yuki; Toma, Tsugumasa; Ito, Akihiro; Fujita, Mikako; Otsuka, Masami; Abdel-Aziz, Mohamed; Radwan, Mohamed O.
European Journal of Medicinal Chemistry 269 (2024116302 doi
 
Scaffold hopping derived novel benzoxazepinone receptor-interacting protein kinase 1 (RIP1) inhibitors as anti-necroptosis agents: Anti-inflammatory effect in systemic inflammatory response syndrome (SIRS) and epilepsy
Jiang, Ruiqi; Xu, Bin; Zhi, Shumeng; Sun, Lei; Yu, Baocong; Huang, Qing; Shi, Ying
European Journal of Medicinal Chemistry 269 (2024116304 doi
 
A novel antimicrobial peptide with broad-spectrum and exceptional stability derived from the natural peptide Brevicidine
Yang, Ping; Mao, Wenbo; Zhang, Jingying; Yang, Yinyin; Zhang, Fangyan; Ouyang, Xu; Li, Beibei; Wu, Xiaoyan; Ba, Zufang; Ran, Kaixin; Tian, Yali; Liu, Hui; Zhang, Yun; Gou, Sanhu; Zhong, Chao; Ni, Jingman
European Journal of Medicinal Chemistry (2024116337 doi
 
Sulfone-based human liver pyruvate kinase inhibitors – Design, synthesis and in vitro bioactivity
Matić, Josipa; Akladios, Fady; Battisti, Umberto Maria; Håversen, Liliana; Nain-Perez, Amalyn; Füchtbauer, Anders Foller; Kim, Woonghee; Monjas, Leticia; Rivero, Alexandra Rodriguez; Borén, Jan; Mardinoglu, Adil; Uhlen, Mathias; Grøtli, Morten
European Journal of Medicinal Chemistry (2024116306 doi
 
Novel thiazolidin-4-one benzenesulfonamide hybrids as PPARγ agonists: Design, synthesis and In vivo anti-diabetic evaluation
Ali, Islam H.; Hassan, Rasha M.; El Kerdawy, Ahmed M.; Abo-Elfadl, Mahmoud T.; I. Abdallah, Heba M.; Sciandra, Francesca; Ghannam, Iman A. Y.
European Journal of Medicinal Chemistry (2024116279 doi
 
Total synthesis and structural modification of the dibenzylbutane lignan LCA as a potent anti-inflammatory agent against LPS-induced acute lung injury
Zhang, Juan; Wang, Zhen; Wang, Jing; Zhuo, Xiaobin; Yu, Luyao; Han, Ting; Song, Yan; Gai, Conghao; Zou, Yan; Meng, Qingguo; Chai, Xiaoyun; Zhao, Qingjie
European Journal of Medicinal Chemistry (2024116272 doi
 
Design, synthesis, and bioactivity evaluation of novel indole-selenide derivatives as P-glycoprotein inhibitors against multi-drug resistance in MCF-7/ADR cell
Yang, Zhikun; Luo, Disheng; Shao, Chen; Hu, Haoqiang; Yang, Xue; Cai, Yue; Mou, Xiaozhou; Wu, Qihao; Xu, Hongtao; Sun, Xuanrong; Wang, Hong; Hou, Wei
European Journal of Medicinal Chemistry (2024116207 doi
 
Identification of novel aminopyrimidine derivatives for the treatment of mutant NSCLC
Hu, Liping; Shi, Shengmin; Song, Xiaomeng; Ma, Fangli; Ji, Oulian; Qi, Baohui
European Journal of Medicinal Chemistry 265 (2024116074 doi
 
Novel orally bioavailable piperidine derivatives as extracellular arginase inhibitors developed by a ring expansion
Gzik, Anna; Borek, Bartlomiej; Chrzanowski, Jacek; Jedrzejczak, Karol; Dziegielewski, Marek; Brzezinska, Joanna; Nowicka, Julita; Grzybowski, Marcin M.; Rejczak, Tomasz; Niedzialek, Dorota; Wieczorek, Grzegorz; Olczak, Jacek; Golebiowski, Adam; Zaslona, Zbigniew; Blaszczyk, Roman
European Journal of Medicinal Chemistry 264 (2024116033 doi
 
Discovery of (quinazolin-6-yl)benzamide derivatives containing a 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline moiety as potent reversal agents against P-glycoprotein-mediated multidrug resistance
Xue, Wen-han; Liu, Kai-li; Zhang, Ting-jian; Dong, Gang; Wang, Jia-hui; Wang, Jing; Guo, Shuai; Hu, Jie; Zhang, Qing-yu; Li, Xin-yang; Meng, Fan-hao
European Journal of Medicinal Chemistry 264 (2024116039 doi
 
Chromone-based small molecules for multistep shutdown of arachidonate pathway: Simultaneous inhibition of COX-2, 15-LOX and mPGES-1 enzymes
Elzahhar, Perihan A.; Orioli, Rebecca; Hassan, Nayera W.; Gobbi, Silvia; Belluti, Federica; Labib, Hala F.; El-Yazbi, Ahmed F.; Nassra, Rasha; Belal, Ahmed S. F.; Bisi, Alessandra
European Journal of Medicinal Chemistry (2024116138 doi
 
Smart chitosan nanogel for targeted doxorubicin delivery, ensuring precise release, and minimizing side effects in Ehrlich ascites carcinoma-bearing mice
Abo-ser, Magy M.; Toson, El-Shahat A.; El-Bindary, Ashraf A.; Schlatter, Guy; Shoueir, Kamel R.
International Journal of Biological Macromolecules (2024131390 doi
 
Characterization of a multi-domain exo-β-1,3-galactanase from Paenibacillus xylanexedens
Liu, Hao; Huang, Min; Wei, Shuxin; Wang, Xiaowen; Zhao, Yaqing; Han, Zhengyang; Ye, Xianfeng; Li, Zhoukun; Ji, Yanling; Cui, Zhongli; Huang, Yan
International Journal of Biological Macromolecules (2024131413 doi
 
Synthesis, in vitro, and in silico studies of morpholine-based thiosemicarbazones as ectonucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors
Tasleem, Mussarat; Pelletier, Julie; Sévigny, Jean; Hussain, Zahid; Ajmal, Muhammad; Al-Harrasi, Ahmed; El-kott, Attalla F.; Taslimi, Parham; Negm, Sally; Shafiq, Zahid; Iqbal, Jamshed
International Journal of Biological Macromolecules (2024131068 doi
 
Bovine serum albumin-liposome stabilized high oil-phase emulsion: Effect of liposome ratio on interface properties and stability
Chen, Yang; Yi, Xiangzhou; Pei, Zhisheng; Zhang, Xuan; Gao, Xia; Zhang, Weimin; Shen, Xuanri
International Journal of Biological Macromolecules (2024131040 doi
 
Investigation of non-classical secretion of oxalate decarboxylase in Bacillus mojavensis XH1 mediated by exopeptide YydF: Mechanism and application
Zhao, Xin; Wang, Jian; Li, Dapeng; Ma, Fang; Fang, Yongping; Lu, Jia; Hou, Ning
International Journal of Biological Macromolecules (2024130662 doi
 
Discovery of natural catechol derivatives as covalent SARS-CoV-2 3CLpro inhibitors
Wang, Feng; Liu, Donglan; Gao, Dingding; Yuan, Jinwei; Zhao, Jingxian; Yuan, Shuai; Cen, Yixin; Lin, Guo-Qiang; Zhao, Jincun; Tian, Ping
International Journal of Biological Macromolecules (2024130377 doi
 
Identification of novel compounds and repurposing of FDA drugs for 1-deoxy-D-xylulose 5-phosphate reductoisomerase enzyme of Plasmodium falciparum to combat malaria resistance
Aziz, Shahkaar; Waqas, Muhammad; Naz, Hafiza Farah; Halim, Sobia Ahsan; Jan, Afnan; Muhsinah, Abdullatif Bin; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules 257 (2024128672 doi
 
Targeting papain-like protease by natural products as novel therapeutic potential SARS-CoV-2
Waqas, Muhammad; Ullah, Saeed; Halim, Sobia Ahsan; Rehman, Najeeb Ur; Ali, Amjad; Jan, Afnan; Muhsinah, Abdullatif Bin; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules 258 (2024128812 doi
 
Identification of isobenzofuranone derivatives as promising antidiabetic agents: Synthesis, in vitro and in vivo inhibition of α-glucosidase and α-amylase, computational docking analysis and molecular dynamics simulations
Zahra, Shabab; Zaib, Sumera; Khan, Imtiaz
International Journal of Biological Macromolecules (2024129241 doi
 
TRIM28 promotes porcine epidemic diarrhea virus replication by mitophagy-mediated inhibition of the JAK-STAT1 pathway
Li, Xin; Yan, Zhibin; Ma, Jiaojie; Li, Gen; Liu, Xinhui; Peng, Zhuoen; Zhang, Yuanyuan; Huang, Shile; Luo, Jun; Guo, Xiaofeng
International Journal of Biological Macromolecules 254 (2024127722 doi
 
Structure-guided engineering of branched-chain α-keto acid decarboxylase for improved 1,2,4-butanetriol production by in vitro synthetic enzymatic biosystem
Lv, Kemin; Cao, Xuefei; Pedroso, Marcelo Monteiro; Wu, Bin; Li, Jiahuang; He, Bingfang; Schenk, Gerhard
International Journal of Biological Macromolecules 255 (2024128303 doi
 
Immunotherapy and drug sensitivity predictive roles of a novel prognostic model in hepatocellular carcinoma
Gao, Xiaoge; Ren, Xin; Wang, Feitong; Ren, Xinxin; liu, Mengchen; Cui, Guozhen; Liu, Xiangye
Scientific Reports 14 (1) (20249509 doi
 
Exploring a repurposed candidate with dual hIDO1/hTDO2 inhibitory potential for anticancer efficacy identified through pharmacophore-based virtual screening and in vitro evaluation
Aboomar, Nourhan M.; Essam, Omar; Hassan, Afnan; Bassiouny, Ahmad R.; Arafa, Reem K.
Scientific Reports 14 (1) (20249386 doi
 
Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints
Sherwani, Zaid Anis; Tariq, Syeda Sumayya; Mushtaq, Mamona; Siddiqui, Ali Raza; Nur-e-Alam, Mohammad; Ahmed, Aftab; Ul-Haq, Zaheer
Scientific Reports 14 (1) (20249398 doi
 
Network pharmacology analysis and experimental validation to explore the mechanism of kaempferol in the treatment of osteoporosis
Dong, Qi; Ren, Guoxia; Li, Yanzhao; Hao, Dingjun
Scientific Reports 14 (1) (20247088 doi
 
Clinically-observed FOXA1 mutations upregulate SEMA3C through transcriptional derepression in prostate cancer
Tam, Kevin J.; Liu, Liangliang; Hsing, Michael; Dalal, Kush; Thaper, Daksh; McConeghy, Brian; Yenki, Parvin; Bhasin, Satyam; Peacock, James W.; Wang, Yuzhuo; Cherkasov, Artem; Rennie, Paul S.; Gleave, Martin E.; Ong, Christopher J.
Scientific Reports 14 (1) (20247082 doi
 
Design, synthesis and in vitro anticancer activity of some new lomefloxacin derivatives
Adly, Mina E.; Gedawy, Ehab M.; El-Malah, Afaf A.; Khalil, Omneya M.
Scientific Reports 14 (1) (20246175 doi
 
Identification of new pharmacophore against SARS-CoV-2 spike protein by multi-fold computational and biochemical techniques
Ullah, Atta; Ullah, Saeed; Halim, Sobia Ahsan; Waqas, Muhammad; Ali, Basharat; Ataya, Farid S.; El-Sabbagh, Nasser M.; Batiha, Gaber El-Saber; Avula, Satya Kumar; Csuk, Rene; Khan, Ajmal; Al-Harrasi, Ahmed
Scientific Reports 14 (1) (20243590 doi
 
CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies
Shehab, Wesam S.; Elsayed, Doaa A.; Abdel Hamid, Atef M.; Assy, Mohamed G.; Mouneir, Samar M.; Hamed, Eman O.; Mousa, Sahar M.; El-Bassyouni, Gehan T.
Scientific Reports 14 (1) (20241608 doi
 
Construction of an immune-related risk score signature for gastric cancer based on multi-omics data
Wang, Ying; Huang, Wenting; Zheng, Shanshan; Wang, Liming; Zhang, Lili; Pei, Xiaojuan
Scientific Reports 14 (1) (20241422 doi
 
Emerging synthetic strategies and pharmacological insights of 1,3,4-thiadiazole derivatives: a comprehensive review
Kumar, Davinder; Aggarwal, Navidha; Kumar, Virender; Chopra, Hitesh; Marwaha, Rakesh Kumar; Sharma, Rohit
Future Medicinal Chemistry (2024doi
 
Novel terpyridines as Staphylococcus aureus gyrase inhibitors: efficient synthesis and antibacterial assessment via solvent-drop grinding
Mohamed, Mahmoud Abdalla; Abouzied, Amr Salah; Reyad, Amany; Sayed Abdelsalam Zaki, Magdi El; Abdelgawad, Fathy Elsayed; Al-Humaidi, Jehan Yahya; Gomha, Sobhi Mohamed
Future Medicinal Chemistry (2024doi
 
Synthesis and antimicrobial activity of thiophene-based heterocycles derived from thiophene-2-carbohydrazide
El-Helw, Eman A. E.; Alzahrani, Abdullah Y. A.; Ramadan, Sayed K.
Future Medicinal Chemistry (2024doi
 
Harnessing molecular hybridization approach to discover novel quinoline EGFR-TK inhibitors for cancer treatment
Ryad, Noha; Elmaaty, Ayman Abo; M Ibrahim, Ibrahim; Ahmed Maghrabi, Ali Hassan; Yahya Alahdal, Maryam Abdulrahman; Saleem, Rasha Mohammed; Zaki, Islam; Ghany, Lina M A Abdel
Future Medicinal Chemistry (2024doi
 
Chitosan–sulfonic acid-catalyzed green synthesis of naphthalene-based azines as potential anticancer agents
Alzahrani, Abdullah Y. A.; Gomha, Sobhi M.; Zaki, Magdi E. A.; Farag, Basant; Abdelgawad, Fathy E.; Mohamed, Mahmoud A.
Future Medicinal Chemistry (2024doi
 
PharmaCore: The Automatic Generation of 3D Structure-Based Pharmacophore Models from Protein/Ligand Complexes
De Vita, Simona; Colarusso, Ester; Chini, Maria Giovanna; Bifulco, Giuseppe; Lauro, Gianluigi
Journal of Chemical Information and Modeling (2024doi
 
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules
Chakravorty, Arghya; Hussain, Azam; Cervantes, Luis F.; Lai, Thanh T.; Brooks, Charles L., III
Journal of Chemical Information and Modeling (2024doi
 
Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods
Fan, Jianing; Shi, Shaohua; Xiang, Hong; Fu, Li; Duan, Yanjing; Cao, Dongsheng; Lu, Hongwei
Journal of Chemical Information and Modeling (2024doi
 
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network
Gu, Zhihao; Yan, Yong; Liu, Hanwen; Wu, Di; Yao, Hequan; Lin, Kejiang; Li, Xuanyi
Journal of Chemical Information and Modeling (2024doi
 
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence
Long, Teng-Zhi; Jiang, De-Jun; Shi, Shao-Hua; Deng, You-Chao; Wang, Wen-Xuan; Cao, Dong-Sheng
Journal of Chemical Information and Modeling (2024doi
 
Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning
Sanchez, Alec J.; Maier, Sarah; Raghavachari, Krishnan
Journal of Chemical Information and Modeling (2024doi
 
Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase
Mahdizadeh, Sayyed Jalil; Stier, Michael; Carlesso, Antonio; Lamy, Aurore; Thomas, Melissa; Eriksson, Leif A.
Journal of Chemical Information and Modeling (2024doi
 
Promiscuity and Quantitative Contribution of UGT2B17 in Drug and Steroid Metabolism Determined by Experimental and Computational Approaches
Ahire, Deepak; Mariasoosai, Charles; Naji-Talakar, Siavosh; Natesan, Senthil; Prasad, Bhagwat
Journal of Chemical Information and Modeling (2024doi
 
Discovery of selective TYK2 inhibitors: Design, synthesis, in vitro and in silico studies of promising hits with triazolopyrimidinone scaffold
Istanbullu, Huseyin; Coban, Gunes; Turunc, Ezgi; Disel, Cagla; Debelec Butuner, Bilge
Bioorganic Chemistry (2024107430 doi
 
Design and synthesis of novel JNK inhibitors targeting liver pyruvate kinase for the treatment of non-alcoholic fatty liver disease and hepatocellular carcinoma
Iqbal, Shazia; Sebhaoui, Jihad; Ashraf, Sajda; Ozcan, Mehmet; Kim, Woonghee; Belmen, Burcu; Yeşilyurt, Güldeniz; Hanashalshahaby, Essam; Zhang, Cheng; Uhlen, Mathias; Boren, Jan; Turkez, Hasan; Mardinoglu, Adil
Bioorganic Chemistry (2024107425 doi
 
Discovery of novel quinolin-2-one derivatives as potential GSK-3β inhibitors for treatment of Alzheimer’s disease: Pharmacophore-based design, preliminary SAR, in vitro and in vivo biological evaluation
Abdo Moustafa, Esraa; Abdelrasheed Allam, Heba; Fouad, Marwa A.; El Kerdawy, Ahmed M.; Nasser Eid El-Sayed, Nahed; Wagner, Christoph; Abdel-Aziz, Hatem A.; Abdel Fattah Ezzat, Manal
Bioorganic Chemistry 146 (2024107324 doi
 
TMV-CP based rational design and discovery of α-Amide phosphate derivatives as anti plant viral agents
Chen, Shunhong; Yang, Zhaokai; Sun, Wei; Tian, Kuan; Sun, Ping; Wu, Jian
Bioorganic Chemistry (2024107415 doi
 
Discovery of new 2-(3-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole derivatives with potential analgesic and anti-inflammatory activities: In vitro, in vivo and in silico investigations
Mohammed, Eman R.; Abd-El-Fatah, Aliaa H.; Mohamed, Abdalla R.; Mahrouse, Marianne A.; Mohammad, Mohammad A.
Bioorganic Chemistry (2024107372 doi
 
Identification of new 5-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-7-carboxylic acids as p38α MAPK inhibitors: Design, synthesis, antitumor evaluation, molecular docking and in silico studies
El-Wakil, Marwa H.; El-Dershaby, Hadeel A.; Ghazallah, Rasha A.; El-Yazbi, Amira F.; Abd El-Razik, Heba A.; Soliman, Farid S. G.
Bioorganic Chemistry 145 (2024107226 doi
 
Design, synthesis, biological evaluation and docking study of some new aryl and heteroaryl thiomannosides as FimH antagonists
Mohammed, Anber F.; Othman, Shimaa A.; Abou-Ghadir, Ola F.; Kotb, Ahmed A.; Mostafa, Yaser A.; El-Mokhtar, Mohamed A.; Abdu-Allah, Hajjaj H. M.
Bioorganic Chemistry 145 (2024107258 doi
 
Identification of novel human CC chemokine receptor 8 (CCR8) antagonists via the synthesis of naphthalene amide and sulfonamide isosteres
Verhaegen, Yenthel; Liu, Libao; Nguyen, Tien T.; Loy, Tom Van; Schols, Dominique; Voet, Arnout R. D.; Dehaen, Wim; De Jonghe, Steven
Bioorganic Chemistry 145 (2024107181 doi
 
Discovery of macrocyclic CDK2/4/6 inhibitors with improved potency and DMPK properties through a highly efficient macrocyclic drug design platform
Meng, Fanye; Liu, Jinxin; Cao, Zhongying; Yu, Jiaojiao; Steurer, Barbara; Yang, Yilin; Wang, Yazhou; Cai, Xin; Zhang, Man; Ren, Feng; Aliper, Alex; Ding, Xiao; Zhavoronkov, Alex
Bioorganic Chemistry (2024107285 doi
 
New pyranopyrazole based derivatives: Design, synthesis, and biological evaluation as potential topoisomerase II inhibitors, apoptotic inducers, and antiproliferative agents
Sobh, Eman A.; Kassab, Asmaa E.; El-Khouly, Eman A.; S. A. Hassan, Marwa
Bioorganic Chemistry 144 (2024107158 doi
 
Synthesis and evaluation of novel N1-acylated 5-(4-pyridinyl)indazole derivatives as potent and selective haspin inhibitors
Shawky, Mona M.; Abdallah, Mennatallah; Khalifa, Hend; Aboushady, Youssef; Abadi, Ashraf H.; Engel, Matthias; Abdel-Halim, Mohammad
Bioorganic Chemistry (2024107235 doi
 
Multi-target rational design and synthesis of novel diphenyl-tethered pyrazolopyrimidines targeting EGFR and topoisomerase II with potential DNA intercalation and apoptosis induction
Gaber, Ahmed A.; Abo Elmaaty, Ayman; Sharaky, Marwa; Mosa, Aliaa A.; Yahya Abdullah Alzahrani, Abdullah; Shaaban, Saad; Eldehna, Wagdy M.; Al-Karmalawy, Ahmed A.
Bioorganic Chemistry (2024107223 doi
 
The binding selectivity of quercetin and its structure-related polyphenols to human serum albumin using a fluorescent dye cocktail for multiplex drug-site mapping
Mukai, Rie; Okuyama, Hitomi; Uchimura, Miku; Sakao, Kozue; Matsuhiro, Miyu; Ikeda-Imafuku, Mayumi; Ishima, Yu; Nishikawa, Miyu; Ikushiro, Shinichi; Tai, Akihiro
Bioorganic Chemistry (2024107184 doi
 
Synthesis, in vitro, and in silico studies of new derivatives of diphenylpiperazine scaffold: A key substructure for MAO inhibition
El-Halaby, Lamiaa O.; El-Husseiny, Walaa M.; El-Messery, Shahenda M.; Goda, Fatma E.
Bioorganic Chemistry 143 (2024107011 doi
 
C3-Spirooxindoles: Divergent chemical synthesis and bioactivities (2018–2023)
Helal, Mohamed H.; Owda, Medhat E.; Mogharbel, Amal T.; Hamzah Alessa, Ali; Omer, Noha; Abdelaziz, Mahmoud A.; Ibrahim, Islam; Eliwa, Essam M.
Bioorganic Chemistry 143 (2024107091 doi
 
Design of balanced dual-target inhibitors of EGFR and microtubule
Liu, Yifan; Ma, Qiuya; Kong, Xiangyu; Huo, Xinyao; Dong, Zongyue; Ma, Yan; Yang, Kehao; Niu, Weiwei; Zhang, Kai
Bioorganic Chemistry 143 (2024107087 doi
 
Design, synthesis, and biological evaluation of novel capsaicin-tacrine hybrids as multi-target agents for the treatment of Alzheimer's disease
Long, Juanyue; Qin, Fengxue; Luo, Jinchong; Zhong, Guohui; Huang, Shutong; Jing, Lin; Yi, Tingzhuang; Liu, Jing; Jiang, Neng
Bioorganic Chemistry 143 (2024107026 doi
 
Synthesis, molecular docking, electrochemical and fluorimetric analysis of new caffeic and cinnamic acid-conjugated hemorphin derivatives designed as potential anticonvulsant and antinociceptive agents
Todorov, Petar; Georgieva, Stela; Peneva, Petia; Nikolov, Spas; Rangelov, Miroslav; Todorova, Nadezhda; Pechlivanova, Daniela; Tchekalarova, Jana
Bioorganic Chemistry 143 (2024107063 doi
 
Multi-targeting oligopyridiniums: Rational design for biofilm dispersion and bacterial persister eradication
Li, Jiaqi; Yu, Yue; Zhou, Yu; Song, Junfeng; Yang, Anming; Wang, Min; Li, Youzhi; Wan, Muyang; Zhang, Chunhui; Yang, Huan; Bai, Yugang; Wong, Wing-Leung; Pu, Huangsheng; Feng, Xinxin
Bioorganic Chemistry (2024107163 doi
 
Synthesis, biochemical and computational evaluations of novel bis-acylhydrazones of 2,2′-(1,1′-biphenyl)-4,4′-diylbis(oxy))di(acetohydrazide) as dual cholinesterase inhibitors
Ibrahim, Muhammad; Halim, Sobia Ahsan; Latif, Abdul; Ahmad, Manzoor; Ali, Sajid; Ullah, Samee; Khalid, Asaad; Abdalla, Ashraf N.; Khan, Ajmal; Al-Harrasi, Ahmed; Ali, Mumtaz
Bioorganic Chemistry (2024107144 doi
 
Synthesis and biological evaluation of new nicotinic acid derivatives as potential anti-inflammatory agents with enhanced gastric safety profile
Ahmed, Eman M.; Khalil, Nadia A.; Ramadan, Eman; Tharwat, Toka; Ali, Mohamed A.; Mahmoud, Zeinab
Bioorganic Chemistry (2024107136 doi
 
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces
Hönig, Sophia M. N.; Flachsenberg, Florian; Ehrt, Christiane; Neumann, Alexander; Schmidt, Robert; Lemmen, Christian; Rarey, Matthias
Journal of Computer-Aided Molecular Design 38 (1) (202413 doi
 
Molecular dynamics simulations as a guide for modulating small molecule aggregation
Nesabi, Azam; Kalayan, Jas; Al-Rawashdeh, Sara; Ghattas, Mohammad A.; Bryce, Richard A.
Journal of Computer-Aided Molecular Design 38 (1) (202411 doi
 
Rational design and virtual screening identify mimetics of the RXR agonist valerenic acid
Isigkeit, Laura; Kärcher, Annette; Adouvi, Gustave; Arifi, Silvia; Merk, Daniel
ChemMedChem n/a (n/a) (2024e202300379 doi
 
In vitro biological evaluation and in silico insights into the antiviral activity of standardized olive leaves extract against SARS-CoV-2
Majrashi, Taghreed A.; El Hassab, Mahmoud A.; Mahmoud, Sara H.; Mostafa, Ahmed; Wahsh, Engy A.; Elkaeed, Eslam B.; Hassan, Fatma E.; Eldehna, Wagdy M.; Abdelgawad, Shimaa M.
PLOS ONE 19 (4) (2024e0301086 doi
 
Cytotoxic metabolites from Sinularia levi supported by network pharmacology
Sun, Mingna; Abdelwahab, Miada F.; Zhang, Jianye; Samy, Mamdouh Nabil; Mohamed, Nada M.; Abdel-Rahman, Islam M.; Alsenani, Faisal; Abdelmohsen, Usama Ramadan; Mahmoud, Basma Khalaf
PLOS ONE 19 (2) (2024e0294311 doi
 
In-silico evaluation of natural alkaloids against the main protease and spike glycoprotein as potential therapeutic agents for SARS-CoV-2
Shah, Mohibullah; Yamin, Ramsha; Ahmad, Iqra; Wu, Gang; Jahangir, Zainab; Shamim, Amen; Nawaz, Haq; Nishan, Umar; Ullah, Riaz; Ali, Essam A.; Sheheryar; Chen, Ke
PLOS ONE 19 (1) (2024e0294769 doi
 
Trans-Chalcone (1–3-diphenyl-2-propen-1-one) as a Therapeutic Candidate in Joint Inflammation via Reduction of TNF-α, IL-1β, IL-6, and IL-17 in Rodents: An In Vivo Study by RT-PCR and ELISA analysis
Jabbar, Zeeshan; Irfan, Hafiz M.; Alamgeer; Ullah, Aman; Mahmoud, Mohamed H.; Batiha, Gaber E.; Ahsan, Haseeb; Khan, Ajmal; Kashtoh, Hamdy
ACS Omega (2024doi
 
Triggering Breast Cancer Apoptosis via Cyclin-Dependent Kinase Inhibition and DNA Damage by Novel Pyrimidinone and 1,2,4-Triazolo[4,3-a]pyrimidinone Derivatives
Abd Al Moaty, Mohamed N.; El Kilany, Yeldez; Awad, Laila F.; Soliman, Saied M.; Barakat, Assem; Ibrahim, Nihal A.; Abu-Serie, Marwa M.; Haukka, Matti; El-Yazbi, Amira; Teleb, Mohamed
ACS Omega (2024doi
 
Structure-Based Discovery of Allosteric Inhibitors Targeting a New Druggable Site in the Respiratory Syncytial Virus Polymerase
Oraby, Ahmed K.; Bilawchuk, Leanne; West, Frederick G.; Marchant, David J.
ACS Omega (2024doi
 
Unveiling the Mechanisms of EGCG–p53 Interactions through Molecular Dynamics Simulations
Bahena Culhuac, Erick; Bello, Martiniano
ACS Omega (2024doi
 
Molecular Dynamics of Outer Membrane-Embedded Polysaccharide Secretion Porins Reveals Closed Resting-State Surface Gates Targetable by Virtual Fragment Screening for Drug Hotspot Identification
França, Tanos C. C.; Saïdi, Fares; Ajamian, Alain; Islam, Salim T.; LaPlante, Steven R.
ACS Omega (2024doi
 
Beneficial Effects of Natural Alkaloids from Berberis glaucocarpa as Antidiabetic Agents: An In Vitro, In Silico, and In Vivo Approach
Alamzeb, Muhammad; Shah, Syed Wadood Ali; Hussain, Haya; Zahoor, Muhammad; Ahmad, Shujaat; Mughal, Ehsan Ullah; Ahmad, Saeed; Ullah, Ihsan; Khan, Shahzeb; Ullah, Abid; Ghias, Mehreen; Ullah, Riaz; Ali, Essam A.
ACS Omega (2024doi
 
New 1,3,4-Thiadiazole Derivatives as α-Glucosidase Inhibitors: Design, Synthesis, DFT, ADME, and In Vitro Enzymatic Studies
Ali, Zahid; Rehman, Wajid; Rasheed, Liaqat; Alzahrani, Abdullah Y.; Ali, Nawab; Hussain, Rafaqat; Emwas, Abdul-Hamid; Jaremko, Mariusz; Abdellattif, Magda H.
ACS Omega (2024doi
 
Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione
Khalaf, Mai M.; Abd El-Lateef, Hany M.; Gouda, Mohamed; Abdelhamid, Antar A.; Amer, Amer A.; Abdou, Aly
ACS Omega (2024doi
 
Novel Thiazolidinedione and Rhodanine Derivatives Regulate Glucose Metabolism, Improve Insulin Sensitivity, and Activate the Peroxisome Proliferator-Activated γ Receptor
Al Neyadi, Shaikha S.; Adem, Abdu; Amir, Naheed; Ghattas, Mohammad A.; Abdou, Ibrahim M.; Salem, Alaa A.
ACS Omega (2024doi
 
Molecular Dynamics Simulation of Adhesion of Additive Molecules in Paint Materials toward Enhancement of Anticorrosion Performance
Suzuki, Hiroyuki; Ejima, Hirotaka; Ohnishi, Isamu; Ichiki, Takanori; Shibuta, Yasushi
ACS Omega (2024doi
 
Machine Learning-Based Virtual Screening and Identification of the Fourth-Generation EGFR Inhibitors
Chang, Hao; Zhang, Zeyu; Tian, Jiaxin; Bai, Tian; Xiao, Zijie; Wang, Dianpeng; Qiao, Renzhong; Li, Chao
ACS Omega (2024doi
 
Structure Modification Converts the Hepatotoxic Tacrine into Novel Hepatoprotective Analogs
Sorour, Amani A.; Aly, Rania G.; Ragab, Hanan M.; Wahid, Ahmed
ACS Omega (2024doi
 
N1-Benzoylated 5-(4-pyridinyl)indazole-based kinase inhibitors: Attaining haspin and Clk4 selectivity via modulation of the benzoyl substituents
Aboelfotouh, Habiba G.; Abdallah, Mennatallah; Khalifa, Hend; Aboushady, Youssef; Abadi, Ashraf H.; Engel, Matthias; Abdel-Halim, Mohammad
Archiv der Pharmazie n/a (n/a) (2024e2400020 doi
 
Dual COX-2 and 15-LOX inhibition study of novel 4-arylidine-2-mercapto-1-phenyl-1H-imidazolidin-5(4H)-ones: Design, synthesis, docking, and anti-inflammatory activity
Osman, Nermine A.; Soltan, Mostafa K.; Rezq, Samar; Flaherty, Joseph; Romero, Damian G.; Abdelkhalek, Ahmed S.
Archiv der Pharmazie n/a (n/a) (2024e2300615 doi
 
Exploring S-benzyl carbodithioates as urease inhibitors: synthesis, single crystal XRD, Hirshfeld surface analysis, enzyme inhibition and molecular modeling
Khan, Bilal Ahmad; Hamdani, Syeda Shamila; Jabeen, Aqsa; Ashfaq, Muhammad; Ahmed, Muhammad Naeem; Bogdanov, Georgii; Khushal, Aneela; Khan, Sara; Abdelrahim, Siham Khalaf Alla; Hassan, Abeer Ahmed
Journal of Molecular Structure 1311 (2024138444 doi
 
Conjugate and regiochemical addition of aminoazoles to 2-(4-(2,2-dicyanovinyl)phenoxy)-N-arylacetamide affording fused pyrimidines linked to phenoxy-N-arylacetamide: Antibacterial activity, molecular docking, and DNA binding studies
Abdelwahab, Reham E.; Ragheb, Mohamed A.; Elwahy, Ahmed H. M.; Abdelhamid, Ismail A.; Abdelmoniem, Amr M.
Journal of Molecular Structure 1307 (2024137946 doi
 
Bionic Synthesis of Novel Monoterpenoid Indole Alkaloid-like Analogs with Tyrosinase Inhibition Activity Based on Loganetin
Qiu, Hong-mao; Deng, Lu-lu; Li, Jiang; Zhang, Mei; Hao, Xiao-jiang; Yuan, Chun-mao; Zhang, Peng; Mu, Shu-zhen
Journal of Molecular Structure (2024138608 doi
 
Synthesis, spectroscopic characterization, DFT and molecular docking of N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl) naphthalene-1-sulfonamide derivatives
Ashraf, Sajda; Iqbal, Shazia; Sebhaoui, Jihad; Ozcan, Mehmet; Kim, Woonghee; Belmen, Burcu; Yeşilyurt, Güldeniz; Hanashalshahaby, Essam; Zhang, Cheng; Uhlen, Mathias; Boren, Jan; Turkez, Hasan; Mardinoglu, Adil
Journal of Molecular Structure (2024138470 doi
 
Synthesis, molecular docking, and antimicrobial activity of novel scaffolds based on bis(thiazole) linked to 2-phenoxy-N-arylacetamide as new hybrid molecules
Abdullah, Abbas H.; Ibrahim, Nada S.; Algethami, Faisal K.; Elwahy, Ahmed H. M.; Abdelhamid, Ismail A.; Salem, Mostafa E.
Journal of Molecular Structure 1302 (2024137506 doi
 
One-pot domino synthesis of 1H-isochromene and pyran carbonitrile from pyrazole aldehyde derivatives as potential anti-diabetic and antioxidant targets
Monisha, Periyasamy; Amalraj, Singamoorthy; Gangapriya, Peramaiyan; Prabhu, Srinivasan; Ayyanar, Muniappan; Pramesh, Manickam
Journal of Molecular Structure (2024138308 doi
 
Design, synthesis, and molecular docking of novel 1,3, 4-triaryl pyrazole derivatives bearing methylsulfonyl moiety with anticancer activity through dual targeting CDK2 and COX-2 enzymes
Shaker, Ahmed M. M.; Shahin, Mai I.; AboulMagd, Asmaa M.; Abdel-Rahman, Hamdy M.; Ella, Dalal A. Abou El
Journal of Molecular Structure 1301 (2024137323 doi
 
Synthesis and Characterization of Some Novel Benzoyl Thioureas as Potent α-glucosidase Inhibitors: In Vitro and In Silico
Shakil, Muhammad Azeem; Ullah, Saeed; Halim, Sobia Ahsan; Mahmood, Khalid; Hanif, Muhammad; Khalid, Muhammad; Hussain, Ajaz; Khan, Faizullah; Altaf, Ataf Ali; Rashid, Muhammad; Khan, Ajmal; Anwar, Muhammad U.; Al-Harrasi, Ahmed
Journal of Molecular Structure (2024138133 doi
 
Synthesis, molecular modeling, DFT studies, and EPR analysis of 1,4-dihydropyridines as potential calcium channel blockers
Aslan, Ebru Koçak; Lam, Kevin; Dengiz, Cagatay; Denzinger, Katrin; Erdamar, Isık Yesim Dicle; Huang, Sun; Zamponi, Gerald W.; Wolber, Gerhard; Gündüz, Miyase Gözde
Journal of Molecular Structure (2024137983 doi
 
Synthesis of new methylthiourea-thiophene, -thiazole, and -pyrazole conjugates: Molecular modelling and docking studies as antimicrobial agents
Alharbi, Arwa; Alqahtani, Alaa M.; Mojally, Mariam; Qarah, Ahmad Fawzi; Alessa, Ali H.; Alatawi, Omar M.; Attar, Roba M. S.; El-Metwaly, Nashwa M.
Journal of Molecular Structure (2024137833 doi
 
Exploring diabetics II inhibitors based on benzodioxin derivatives, structure activity relationship, molecular docking and ADME property study
Al-Abdulbaqi, Maryam Ali; Taha, Muhammad; Rahim, Fazal; Uddin, Imad; Uddin, Nizam; Wadood, Abdul; Haq, Sana; Iqbal, Naveed; Khan, Khalid Mohammed; Ali shah, Syed Adnan; Ali, Muhammad
Journal of Molecular Structure (2024137797 doi
 
Biological and computational assessment of new synthesized nicotinamides as potential immunomodulatory VEGFR-2 inhibitors
Yousef, Reda G.; Elwan, Alaa; Abdallah, Abdallah E.; Elkady, Hazem; Mehany, Ahmed B. M.; Abo-Saif, Mariam Ali; Radwan, Mohamed M.; ElSohly, Mahmoud A.; Ibrahim, Ibrahim M.; Elkady, Mohamed A.; El-Zahabi, Mohamed Ayman; Eissa, Ibrahim H.
Journal of Molecular Structure (2024137753 doi
 
Anticancer activity of new triazolopyrimidine linked coumarin and quinolone hybrids: synthesis, molecular modeling, TrkA, PI3K/AKT and EGFR inhibition
Batran, Rasha Z.; Ahmed, Eman Y.; Nossier, Eman S.; Awad, Hanem M.; Latif, Nehad A. Abdel
Journal of Molecular Structure (2024137790 doi
 
Synthesis, X-ray Structure, Hirshfeld, Cytotoxicity and Anticancer Studies of Pyrazole and Pyridazin-4(H)-one Derivatives
Alshargabi, Tareq Q.; Soliman, Saied M.; Zakaria, Ahmed; Osman, Doaa Hassan; Hagar, Mohamed; Alshorifi, Fares T.; Marie, Mohamed Gaber; Barakat, Assem; Haukka, Matti; Altowyan, Mezna Saleh; Sawy, Maged A. El
Journal of Molecular Structure (2024137654 doi
 
In vitro and in silico correlation of bis-thiazole based schiff base hybrids analogues: A computational approach develop to promising acetylcholinesterase and butyrylcholinesterase inhibitors
Jehangir, Uzma; Khan, Shoaib; Hussain, Rafaqat; Khan, Yousaf; Rahim, Fazal; Iqbal, Tayyiaba; Aziz, Tariq; Alasmari, Abdullah F.
Journal of Molecular Structure (2024137585 doi
 
Unexpected products using Biginelli reaction: Synthesis, antimicrobial potency, docking simulation, and DFT investigations of some new amidopyridines
Kheder, Nabila A.; Fahim, Asmaa M.; Mahmoud, Naglaa S.; Dawood, Kamal M.
Journal of Molecular Structure 1295 (2024136772 doi
 
Uncovering PPAR-γ agonists: An integrated computational approach driven by machine learning
Haider, Sajjad; Shafiq, Muhammad; Siddiqui, Ali Raza; Sardar, Madiha; Mushtaq, Mamona; Shafeeq, Sehrish; Nur-e-Alam, Mohammad; Ahmad, Aftab; Ul-Haq, Zaheer
Journal of Molecular Graphics and Modelling (2024108742 doi
 
A Multidisciplinary Structural Approach to the Identification of the Haemophilus influenzae Type b Capsular Polysaccharide Protective Epitope
Nonne, Francesca; Iacono, Lucia Dello; Bertuzzi, Sara; Unione, Luca; Proietti, Daniela; Norais, Nathalie; Margarit, Immaculada; Adamo, Roberto; Jiménez-Barbero, Jesús; Carboni, Filippo; Romano, Maria Rosaria
ACS Central Science (2024doi
 
Design, Synthesis, and Mechanistic Studies of (R)-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase
Devitt, Allison N.; Vargas, Abigail L.; Zhu, Wei; Des Soye, Benjamin James; Butun, Fatma Ayaloglu; Alt, Tyler; Kaley, Nicholas; Ferreira, Glaucio M.; Moran, Graham R.; Kelleher, Neil L.; Liu, Dali; Silverman, Richard B.
ACS Chemical Biology (2024doi
 
Inosine-Induced Base Pairing Diversity during Reverse Transcription
Zheng, Ya Ying; Reddy, Kaalak; Vangaveti, Sweta; Sheng, Jia
ACS Chemical Biology (2024doi
 
Degradation by Design: New Cyclin K Degraders from Old CDK Inhibitors
Thomas, Katie L.; Bouguenina, Habib; Miller, Daniel S. J.; Sialana, Fernando J.; Hayhow, Thomas G.; Choudhary, Jyoti S.; Rossanese, Olivia W.; Bellenie, Benjamin R.
ACS Chemical Biology (2024doi
 
Uncovering Structure–Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments
Karabulut, Sedat; Kaur, Harpreet; Gauld, James W.
ACS Chemical Neuroscience (2024doi
 
Substrate Analogues Entering the Lipoic Acid Salvage Pathway via Lipoate-Protein Ligase 2 Interfere with Staphylococcus aureus Virulence
Scattolini, Albertina; Grammatoglou, Konstantinos; Nikitjuka, Anna; Jirgensons, Aigars; Mansilla, María Cecilia; Windshügel, Björn
ACS Infectious Diseases (2024doi
 
Dual Strategy to Design New Agents Targeting Schistosoma mansoni: Advancing Phenotypic and SmCB1 Inhibitors for Improved Efficacy
Fuchs, Natalie; Zimmermann, Robert A.; Schwickert, Marvin; Gunkel, Annika; Zimmer, Collin; Meta, Mergim; Schwickert, Kevin; Keiser, Jennifer; Haeberli, Cécile; Kiefer, Werner; Schirmeister, Tanja
ACS Infectious Diseases (2024doi
 
Discovery of C-Linked Nucleoside Analogues with Antiviral Activity against SARS-CoV-2
Mesaros, Eugen F.; Dugan, Benjamin J.; Gao, Min; Sheraz, Muhammad; McGovern-Gooch, Kayleigh; Xu, Fran; Fan, Kristi Yi; Nguyen, Duyan; Kultgen, Steven G.; Lindstrom, Aaron; Stever, Kim; Tercero, Breanna; Binder, Randall J.; Liu, Fei; Micolochick Steuer, Holly M.; Mani, Nagraj; Harasym, Troy O.; Thi, Emily P.; Cuconati, Andrea; Dorsey, Bruce D.; Cole, Andrew G.; Lam, Angela M.; Sofia, Michael J.
ACS Infectious Diseases (2024doi
 
Macrocyclic Oxindole Peptide Epoxyketones─A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome
Götz, Marion G.; Godwin, Kacey; Price, Rachel; Dorn, Robert; Merrill-Steskal, Gabriel; Klemmer, William; Hansen, Hunter; Produturi, Gautam; Rocha, Megan; Palmer, Mathias; Molacek, Lea; Strater, Zack; Groll, Michael
ACS Medicinal Chemistry Letters (2024doi
 
Site-Specifically Modified Peptide Inhibitors of Protein Tyrosine Phosphatase 1B and T-Cell Protein Tyrosine Phosphatase with Enhanced Stability and Improved In Vivo Long-Acting Activity
Zhang, Chuanliang; Yang, Xianmin; Wu, Lijuan; Liu, Fei; Dong, Kehong; Guo, Chuanlong; Gong, Liyan; Dong, Guozhen; Shi, Yiying; Gu, Zongwen; Liu, Xiaochun; Liu, Shan; Wu, Juan; Su, Feng
ACS Pharmacology & Translational Science (2024doi
 
Expanding the Chemical Space of Transforming Growth Factor-β (TGFβ) Receptor Type II Degraders with 3,4-Disubstituted Indole Derivatives
Längle, Daniel; Wojtowicz-Piotrowski, Stephanie; Priegann, Till; Keller, Niklas; Wesseler, Fabian; Reckzeh, Elena S.; Steffens, Karsten; Grathwol, Christoph; Lemke, Jana; Flasshoff, Maren; Näther, Christian; Jonson, Anna C.; Link, Andreas; Koch, Oliver; Di Guglielmo, Gianni M.; Schade, Dennis
ACS Pharmacology & Translational Science (2024doi
 
Schisandrin B Suppresses Colon Cancer Growth by Inducing Cell Cycle Arrest and Apoptosis: Molecular Mechanism and Therapeutic Potential
Co, Vanessa Anna; El-Nezami, Hani; Liu, Yawen; Twum, Bonsra; Dey, Priyanka; Cox, Paul A.; Joseph, Shalu; Agbodjan-Dossou, Roland; Sabzichi, Mehdi; Draheim, Roger; Wan, Murphy Lam Yim
ACS Pharmacology & Translational Science (2024doi
 
A multi-scale numerical approach to study monoclonal antibodies in solution
Polimeni, Marco; Zaccarelli, Emanuela; Gulotta, Alessandro; Lund, Mikael; Stradner, Anna; Schurtenberger, Peter
APL Bioengineering 8 (1) (2024016111 doi
 
Ailanthone ameliorates pulmonary fibrosis by suppressing JUN-dependent MEOX1 activation
Zhao, Lixin; Zhu, Yuguang; Tao, Hua; Chen, Xiying; Yin, Feng; Zhang, Yingyi; Qin, Jianfeng; Huang, Yongyin; Cai, Bikun; Lin, Yonghao; Wu, Jiaxiang; Zhang, Yu; Liang, Lu; Shen, Ao; Yu, Xi-Yong
Acta Pharmaceutica Sinica B (2024doi
 
Characteristic roadmap of linker governs the rational design of PROTACs
Dong, Yawen; Ma, Tingting; Xu, Ting; Feng, Zhangyan; Li, Yonggui; Song, Lingling; Yao, Xiaojun; Ashby, Charles R.; Hao, Ge-Fei
Acta Pharmaceutica Sinica B (2024doi
 
Discovery of TK-642 as a highly potent, selective, orally bioavailable pyrazolopyrazine-based allosteric SHP2 inhibitor
Tang, Kai; Wang, Shu; Feng, Siqi; Yang, Xinyu; Guo, Yueyang; Ren, Xiangli; Bai, Linyue; Yu, Bin; Liu, Hong-Min; Song, Yihui
Acta Pharmaceutica Sinica B (2024doi
 
Efficient Delivery of Lomitapide Using Hybrid Membrane-Coated Tetrahedral DNA Nanostructures for Glioblastoma Therapy
Song, Mingming; Tian, Jiameng; Wang, Li; Dong, Shuqi; Fu, Kun; Chen, Siyu; Liu, Chang
Advanced Materials n/a (n/a) (20242311760 doi
 
Targeting C21orf58 is a Novel Treatment Strategy of Hepatocellular Carcinoma by Disrupting the Formation of JAK2/C21orf58/STAT3 Complex
Jiang, Hao; Wang, Yang; Wen, Doudou; Yu, Rongji; Esa, Sayed S.; Lv, Kefeng; Feng, Qing; Liu, Jing; Li, Faxiang; He, Lan; Di, Xiaotang; Zhang, Shubing
Advanced Science n/a (n/a) (20242306623 doi
 
6-Octadecenoic and Oleic Acid in Liquid Smoke Rice Husk Showed COVID-19 Inhibitor Properties
Arundina, Ira; Frimayanti, Neni; Surboyo, Meircurius Dwi Condro; Budhy, Theresia Indah; Iskandar, Benni
Advances in Pharmacological and Pharmaceutical Sciences 2024 (20248105595 doi
 
Inhibition of Pancreatic Lipase by Flavonoid Derivatives: In Vitro and In Silico Investigations
Tran, The-Huan; Mai, Thanh-Tan; Ho, Thi-Thu-Trang; Le, Thi-Ngoc-Dung; Cao, Thi-Cam-Nhung; Thai, Khac-Minh; Tran, Thai-Son
Advances in Pharmacological and Pharmaceutical Sciences 2024 (20246655996 doi
 
An AuNPs-based electrochemical aptasensor for the detection of 25-hydroxy vitamin D3
Cai, Tongji; Chen, Meilun; Yang, Jie; Tang, Chunhua; Lu, Xiaoling; Wei, Zheng; Jiang, Hanbing; Hou, Yucui; Zhao, Jia; Yu, Peng
Analytical Sciences (2024doi
 
Improving predictions of compound amenability for liquid chromatography–mass spectrometry to enhance non-targeted analysis
Charest, Nathaniel; Lowe, Charles N.; Ramsland, Christian; Meyer, Brian; Samano, Vicente; Williams, Antony J.
Analytical and Bioanalytical Chemistry 416 (10) (20242565-2579 doi
 
Synthetic Peptides with Genetic-Codon-Tailored Affinity for Assembling Tetraspanin CD81 at Cell Interfaces and Inhibiting Cancer Metastasis
Xu, Kun; Gao, Han; Li, Yongming; Jin, Yulong; Zhao, Rui; Huang, Yanyan
Angewandte Chemie International Edition n/a (n/a) (2024e202400129 doi
 
Fundamental evaluation regarding the relationship between albumin-binding and tumor accumulation of PSMA-targeting radioligands
Kazuta, Nobuki; Tsuchihashi, Shohei; Watanabe, Hiroyuki; Ono, Masahiro
Annals of Nuclear Medicine (2024doi
 
An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes
Sarfraz, Muhammad; Ibrahim, Muhammad Khurrum; Ejaz, Syeda Abida; Attaullah, Hafiz Muhammad; Aziz, Mubashir; Arafat, Mosab; Shamim, Tahira; Elhadi, Muawya; Ruby, Tahira; Mahmood, Hafiz Kashif
Applied Biochemistry and Biotechnology (2024doi
 
Pathway crosstalk between the central metabolic and heme biosynthetic pathways in Phanerochaete chrysosporium
Miura, Daisuke; Tsurigami, Ryoga; Kato, Hiroyuki; Wariishi, Hiroyuki; Shimizu, Motoyuki
Applied Microbiology and Biotechnology 108 (1) (20241-14 doi
 
Application of an alchemical free energy method for the prediction of thermostable DuraPETase variants
Schreiber, Sebastian; Gercke, David; Lenz, Florian; Jose, Joachim
Applied Microbiology and Biotechnology 108 (1) (2024305 doi
 
Urease inhibition and molecular docking studies on transition metal complexes of ligands derived from barbituric and thiobarbituric acids
Shah, Syed Raza; Khan, Majid; Halim, Sobia Ahsan; Ali, Wajid; Karim, Amir; Khan, Ajmal; Shah, Zarbad; Al-Harrasi, Ahmed; Anwar, Muhammad Usman
Applied Organometallic Chemistry n/a (n/a) (2024e7466 doi
 
Machine Learning Advancements in Organic Synthesis: A Focused Exploration of Artificial Intelligence Applications in Chemistry
Aal E Ali, Rizvi Syed; Meng, Jiaolong; Khan, Muhammad Ehtisham Ibraheem; Jiang, Xuefeng
Artificial Intelligence Chemistry (2024100049 doi
 
Lopinavir enhances anoikis by remodeling autophagy in a circRNA-dependent manner
Wu, Yaran; Chen, Yang; Yan, Xiaojing; Dai, Xufang; Liao, Yaling; Yuan, Jing; Wang, Liting; Liu, Dong; Niu, Dun; Sun, Liangbo; Chen, Lingxi; Zhang, Yang; Xiang, Li; Chen, An; Li, Shuhui; Xiang, Wei; Ni, Zhenhong; Chen, Ming; He, Fengtian; Yang, Mingzhen; Lian, Jiqin
Autophagy (20241-22 doi
 
Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches
Hayat, Chandni; Subramaniyan, Vetriselvan; Alamri, Mubarak A.; Wong, Ling Shing; Khalid, Asaad; Abdalla, Ashraf N.; Afridi, Sahib Gul; Kumarasamy, Vinoth; Wadood, Abdul
BMC Chemistry 18 (1) (202476 doi
 
New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies
Metwally, Heba M.; Younis, Norhan M.; Abdel-Latif, Ehab; El-Rayyes, Ali
BMC Chemistry 18 (1) (202452 doi
 
Receptor-based pharmacophore modeling, molecular docking, synthesis and biological evaluation of novel VEGFR-2, FGFR-1, and BRAF multi-kinase inhibitors
Abdel-Mohsen, Heba T.; Ibrahim, Marwa A.; Nageeb, Amira M.; El Kerdawy, Ahmed M.
BMC Chemistry 18 (1) (202442 doi
 
Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies
Fouad, Marwa A.; Osman, Alaa A.; Abdelhamid, Noha M.; Rashad, Mai W.; Nabawy, Ashrakat Y.; El Kerdawy, Ahmed M.
BMC Chemistry 18 (1) (202429 doi
 
Discovery of dual rho-associated protein kinase 1 (ROCK1)/apoptosis signal–regulating kinase 1 (ASK1) inhibitors as a novel approach for non-alcoholic steatohepatitis (NASH) treatment
Zaky, Yara A.; Rashad, Mai W.; Zaater, Marwa A.; El Kerdawy, Ahmed M.
BMC Chemistry 18 (1) (20242 doi
 
Anti-rheumatic colchicine phytochemical exhibits potent antiviral activities against avian and seasonal Influenza A viruses (IAVs) via targeting different stages of IAV replication cycle
Hegazy, Akram; Soltane, Raya; Alasiri, Ahlam; Mostafa, Islam; Metwaly, Ahmed M.; Eissa, Ibrahim H.; Mahmoud, Sara H.; Allayeh, Abdou Kamal; Shama, Noura M. Abo; Khalil, Ahmed A.; Barre, Ramya S.; El-Shazly, Assem Mohamed; Ali, Mohamed A.; Martinez-Sobrido, Luis; Mostafa, Ahmed
BMC Complementary Medicine and Therapies 24 (1) (202449 doi
 
A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies
Saad, Heba E.; El-Reash, Gaber M. Abu; gaber, Mohamed; Hashem, Mohamed A.; El-Reash, Yasmeen G. Abou; Elamin, Nuha Y.; Elamin, Mohamed R.; El-Sayed, Yusif S.
BMC Genomics 25 (1) (2024162 doi
 
Molecular docking as a tool for the discovery of novel insight about the role of acid sphingomyelinase inhibitors in SARS- CoV-2 infectivity
Alkafaas, Samar Sami; Abdallah, Abanoub Mosaad; Hassan, Mai H.; Hussien, Aya Misbah; Elkafas, Sara Samy; Loutfy, Samah A.; Mikhail, Abanoub; Murad, Omnia G.; Elsalahaty, Mohamed I.; Hessien, Mohamed; Elshazli, Rami M.; Alsaeed, Fatimah A.; Ahmed, Ahmed Ezzat; Kamal, Hani K.; Hafez, Wael; El-Saadony, Mohamed T.; El-Tarabily, Khaled A.; Ghosh, Soumya
BMC Public Health 24 (1) (2024395 doi
 
Comprehensive Analysis of the SUMO-related Signature: Implication for Diagnosis, Prognosis, and Immune Therapeutic Approaches in Cervical Cancer
Zhang, Xing; Cao, Jian; Li, Xiuting; Zhang, Yan; Yan, Wenjing; Ding, Bo; Hu, Jing; Liu, Haohan; Chen, Xue; Nie, Yamei; Liu, Fengying; Lin, Ning; Wang, Shizhi
Biochemical Genetics (2024doi
 
Early pharmacological profiling of isatin derivatives as potent and selective cytotoxic agents
Puerta, Adrián; González-Bakker, Aday; Brandão, Pedro; Pineiro, Marta; Burke, Anthony J.; Giovannetti, Elisa; Fernandes, Miguel X.; Padrón, José M.
Biochemical Pharmacology 222 (2024116059 doi
 
Dual targeting of TIGIT and PD-1 with a novel small molecule for cancer immunotherapy
Li, Yang; Li, Beibei; Wang, Qingchao; Zhang, Xiangrui; Zhang, Qiongqiong; Zhou, Xiuman; Shi, Ranran; Wu, Yahong; Zhai, Wenjie; Chen, Zhenzhen; Zhou, Xiaowen; Zhao, Wenshan
Biochemical Pharmacology (2024116162 doi
 
Diosgenin improves post-myocardial infarction cardiac function via HAND2-induced angiogenesis
Liu, Xuehua; Shen, Dehong; Liu, Longfei; Peng, Yuzhu; Lu, Qiulun
Biochemical and Biophysical Research Communications (2024149941 doi
 
Crystal structure of activating sulfotransferase SgdX2 involved in biosynthesis of secondary metabolite sungeidine
Mori, Takahiro; Teramoto, Takamasa; Kakuta, Yoshimitsu
Biochemical and Biophysical Research Communications (2024149891 doi
 
Cryo-EM structure of P-glycoprotein bound to triple elacridar inhibitor molecules
Hamaguchi-Suzuki, Norie; Adachi, Naruhiko; Moriya, Toshio; Yasuda, Satoshi; Kawasaki, Masato; Suzuki, Kano; Ogasawara, Satoshi; Anzai, Naohiko; Senda, Toshiya; Murata, Takeshi
Biochemical and Biophysical Research Communications (2024149855 doi
 
Stabilization of adalimumab Fab through the introduction of disulfide bonds between the variable and constant domains
Yoshikawa, Moeka; Senda, Miki; Nakamura, Hitomi; Oda-Ueda, Naoko; Ueda, Tadashi; Senda, Toshiya; Ohkuri, Takatoshi
Biochemical and Biophysical Research Communications 700 (2024149592 doi
 
Binding and Activation of LRP1-Dependent Cell Signaling in Schwann Cells Using a Peptide Derived from the Hemopexin Domain of MMP-9
Kim, John H.; Shivkumar, Aashish; Norimoto, Masaki; Castro Lingl, Sascha; Seitz, Christian; Amaro, Rommie E.; Gonias, Steve L.; Yang, Jerry; Campana, Wendy M.
Biochemistry (2024doi
 
Adapting Ferritin, a Naturally Occurring Protein Cage, to Modulate Intrinsic Agonism of OX40
Shatz-Binder, Whitney; Azumaya, Caleigh M.; Leonard, Brandon; Vuong, Ivan; Sudhamsu, Jawahar; Rohou, Alexis; Liu, Peter; Sandoval, Wendy; Bol, Karenna; Izadi, Saeed; Holder, Patrick G.; Blanchette, Craig; Perozzo, Remo; Kelley, Robert F.; Kalia, Yogeshvar
Bioconjugate Chemistry (2024doi
 
Facile Synthesis of High Molecular Weight Poly(ethylene glycol)-b-poly(amino acid)s by Relay Polymerization
Luo, Zhimin; Yuan, Yunan; Li, Ling; Xie, Dayang; Liu, Chong; Li, Tong; Guo, Zhaopei; Hao, Kai; Li, Yanhui; Tian, Huayu
Biomacromolecules (2024doi
 
Characterization of the structure, anti-inflammatory activity and molecular docking of a neutral polysaccharide separated from American ginseng berries
Feng, Qixiang; Yan, Huijiao; Feng, Yu; Cui, Li; Hussain, Hidayat; Park, Jeong Hill; Kwon, Sung Won; Xie, Lei; Zhao, Yan; Zhang, Zhihao; Li, Jinfan; Wang, Daijie
Biomedicine & Pharmacotherapy 174 (2024116521 doi
 
Protective effect of esculentoside A against myocardial infarction via targeting C-X-C motif chemokine receptor 2
Gao, Meng; Cai, Qing; Bian, Yehua; Wang, Zhuoya; Xu, Lina; Peng, Jinyong
Biomedicine & Pharmacotherapy 174 (2024116529 doi
 
Xanthohumol, a prenylated chalcone, regulates lipid metabolism by modulating the LXRα/RXR-ANGPTL3-LPL axis in hepatic cell lines and high-fat diet-fed zebrafish models
Gao, Wan-Yun; Chen, Pei-Yi; Hsu, Hao-Jen; Liou, Je-Wen; Wu, Chia-Ling; Wu, Ming-Jiuan; Yen, Jui-Hung
Biomedicine & Pharmacotherapy 174 (2024116598 doi
 
Subtle structural alteration in indisulam switches the molecular mechanisms for the inhibitory effect on the migration of gastric cancer cells
Hou, Changxu; Wu, Xiaomei; Shi, Rui; Xing, Xiaoqi; Tian, Sheng; Eléouët, Morgane; Qiao, Chunhua; Ma, Jingjing; Xu, Guoqiang
Biomedicine & Pharmacotherapy 172 (2024116259 doi
 
1,2,3-Triazole-totarol conjugates as potent PIP5K1α lipid kinase inhibitors
Haidar, Samer; Amesty, Ángel; Oramas-Royo, Sandra; Götz, Claudia; El-Awaad, Ehab; Kaiser, Jana; Bödecker, Sarah; Arnold, Amelie; Aichele, Dagmar; Amaro-Luis, Juan M.; Estévez-Braun, Ana; Jose, Joachim
Bioorganic & Medicinal Chemistry (2024117727 doi
 
Development of 1,5-diarylpyrazoles as EGFR/JNK-2 dual inhibitors: design, synthesis, moleecular docking, and bioactivity evaluation
Soltan, Osama M.; Abdel-Aziz, Salah A.; Sh. Shaykoon, Montaser; Osawa, Keima; Narumi, Atsushi; Abdel-Aziz, Mohamed; Shoman, Mai E.; Konno, Hiroyuki
Bioorganic & Medicinal Chemistry Letters 102 (2024129673 doi
 
Chemical modification of Arthrobacter sarcosine oxidase by N-methylisothiazolinone reduces reactivity toward oxygen
Toyama, Fuka; Kimura, Hironori; Zhang, Yuqi; Nishiya, Yoshiaki
Bioscience, Biotechnology, and Biochemistry (2024zbae039 doi
 
Predicting protein retention in ion-exchange chromatography using an open source QSPR workflow
Neijenhuis, Tim; Le Bussy, Olivier; Geldhof, Geoffroy; Klijn, Marieke E.; Ottens, Marcel
Biotechnology Journal 19 (3) (20242300708 doi
 
ATP1A3 potentially causes hereditary spastic paraplegia: A case report of a patient presenting with lower limb spasticity and intellectual disability
Okano, Satomi; Makita, Yoshio; Ueda, Yuki; Miyamoto, Akie; Tanaka, Hajime; Yanagi, Kumiko; Kaname, Tadashi
Brain and Development Case Reports 2 (2) (2024100016 doi
 
U2AF2-SNORA68 promotes triple-negative breast cancer stemness through the translocation of RPL23 from nucleoplasm to nucleolus and c-Myc expression
Zhang, Wenrong; Song, Xinyue; Jin, Zining; Zhang, Yiqi; Li, Shan; Jin, Feng; Zheng, Ang
Breast Cancer Research 26 (1) (202460 doi
 
Reliable method for predicting the binding affinity of RNA-small molecule interactions using machine learning
Krishnan, Sowmya R.; Roy, Arijit; Gromiha, M. Michael
Briefings in Bioinformatics 25 (2) (2024bbae002 doi
 
Graphormer supervised de novo protein design method and function validation
Mu, Junxi; Li, Zhengxin; Zhang, Bo; Zhang, Qi; Iqbal, Jamshed; Wadood, Abdul; Wei, Ting; Feng, Yan; Chen, Hai-Feng
Briefings in Bioinformatics 25 (3) (2024bbae135 doi
 
Use of in silico approaches, synthesis and profiling of Pan-filovirus GP-1,2 preprotein specific antibodies
Wiśniewski, Maciej; Babirye, Peace; Musubika, Carol; Papakonstantinou, Eleni; Kirimunda, Samuel; Łaźniewski, Michal; Szczepińska, Teresa; Joloba, Moses L.; Eliopoulos, Elias; Bongcam-Rudloff, Erik; Vlachakis, Dimitrios; Kumar Halder, Anup; Plewczyński, Dariusz; Wayengera, Misaki
Briefings in Functional Genomics (2024elae012 doi
 
Excelzyme: A Swiss University-Industry Collaboration for Accelerated Biocatalyst Development
Honda Malca, Sumire; Stockinger, Peter; Duss, Nadine; Milbredt, Daniela; Iding, Hans; Buller, Rebecca
CHIMIA 78 (3) (2024108-117 doi
 
Role of glutaminyl-peptide cyclotransferase in breast cancer doxorubicin sensitivity
Xu, Bin; Yang, Liu; Yang, Lixian; Al-Maamari, Ahmed; Zhang, Jingyu; Song, Heng; Wang, Meiqi; Su, Suwen; Song, Zhenchuan
Cancer Biology & Therapy 25 (1) (20242321767 doi
 
Endothelial β-catenin upregulation and Y142 phosphorylation drive diabetic angiogenesis via upregulating KDR/HDAC9
Chen, Zhenfeng; Lin, Bingqi; Yao, Xiaodan; Weng, Jie; Liu, Jinlian; He, Qi; Song, Ke; Zhou, Chuyu; Zuo, Zirui; Huang, Xiaoxia; Liu, Zhuanhua; Huang, Qiaobing; Xu, Qiulin; Guo, Xiaohua
Cell Communication and Signaling 22 (1) (2024182 doi
 
Discovery of a novel small molecule as CD47/SIRPα and PD-1/PD-L1 dual inhibitor for cancer immunotherapy
Jin, Shengzhe; Wang, Hongfei; Li, Yang; Yang, Jingwen; Li, Beibei; Shi, Peishang; Zhang, Xiangrui; Zhou, Xiaowen; Zhou, Xiuman; Niu, Xiaoshuang; Wu, Menghan; Wu, Yahong; Zhai, Wenjie; Qi, Yuanming; Gao, Yanfeng; Zhao, Wenshan
Cell Communication and Signaling 22 (1) (2024173 doi
 
YjgM is a crotonyltransferase critical for polymyxin resistance of Escherichia coli
Zhuang, Jianpeng; Liu, Shiqin; Du, Gao-Fei; Fang, Zuye; Wu, Jiayi; Li, Nan; Zhong, Tairan; Xu, Jiayi; He, Qing-Yu; Sun, Xuesong
Cell Reports 43 (5) (2024114161 doi
 
Destruxin A inhibits the hemocytin-mediated hemolymph immunity of host insects to facilitate Metarhizium infection
Wang, Jingjing; Hu, Hongwang; Pang, Suyun; Yin, Xuyu; Cao, Bihao; Huang, Jilei; Xu, Xiaoli; Weng, Qunfang; Hu, Qiongbo
Cell Reports 43 (2) (2024113686 doi
 
Cholinergic signaling via muscarinic M1 receptor confers resistance to docetaxel in prostate cancer
Wang, Jing; Wei, Jing; Pu, Tianjie; Zeng, Alan; Karthikeyan, Varsha; Bechtold, Baron; Vo, Karen; Chen, Jingrui; Lin, Tzu-Ping; Chang, Amy P.; Corey, Eva; Puhr, Martin; Klocker, Helmut; Culig, Zoran; Bland, Tyler; Wu, Boyang Jason
Cell Reports Medicine (2024doi
 
A phenylalanine at the extracellular side of Kir1.1 facilitates potassium permeation
Sackin, Henry; Nanazashvili, Mikheil
Channels 18 (1) (20242294661 doi
 
Bioorthogonally activated reactive species for target identification
Siriwongsup, Surached; Schmoker, Anna M.; Ficarro, Scott B.; Marto, Jarrod A.; Kim, Justin
Chem (2024doi
 
Bacterial Glycolipid Acting on Protein Transport across Membranes
Mori, Shoko; Shionyu, Masafumi; Shimamoto, Keiko; Nomura, Kaoru
ChemBioChem n/a (n/a) (2024e202300808 doi
 
Diethoxyphosphoryloxy-oleanolic acid is a nanomolar-inhibitor of butyrylcholinesterase
Petrova, Anastasiya V.; Poptsov, Alexandr I.; Heise, Niels V.; Csuk, René; Kazakova, Oxana B.
Chemical Biology & Drug Design 103 (3) (2024e14506 doi
 
Chrysophanol induces apoptosis and ferroptosis of gastric cancer cells by targeted regulation of mTOR
Xi, Sujuan; Ding, Wei; Weng, Danping; Zeng, Yue; Gao, Kewei; Wu, Qiuye; Huang, Guoping; Li, Yufang; Yue, Haiyan
Chemical Biology & Drug Design 103 (1) (2024e14417 doi
 
An NMR-based approach for the design of crystallization processes for rigid molecules and effects of molecular rigidity and impurities on crystallization pathways
Derdour, Lotfi; Woodard, John L.; Graczyk-Millbrandt, Grazyna; Leach, Kevin P.
Chemical Engineering Science 285 (2024119604 doi
 
Treatment of Organophosphorus Poisoning with 6-Alkoxypyridin-3-ol Quinone Methide Precursors: Resurrection of Methylphosphonate-Aged Acetylcholinesterase
Clay, William K.; Buck, Anne K.; He, Yiran; Hernández Sánchez, Dalyanne N.; Ward, Nathan A.; Lear, Jeremy M.; Nguyen, Kenny Q.; Clark, Benjamin H.; Sapia, Ryan J.; Lalisse, Remy F.; Sriraman, Aishwarya; Cadieux, C. Linn; McElroy, Craig A.; Callam, Christopher S.; Hadad, Christopher M.
Chemical Research in Toxicology (2024doi
 
Nuclear localization signal-tagged systems: relevant nuclear import principles in the context of current therapeutic design
Goswami, Ritabrita; Gupta, Aarohi; Bednova, Olga; Coulombe, Gaël; Patel, Dipika; Rotello, Vincent M.; Leyton, Jeffrey V.
Chemical Society Reviews (2024doi
 
Synthesis and Biological Evaluation of 2-Azolylmethylene-3-(2H)-benzofuranone Derivatives as Potent Monoamine Oxidases Inhibitors
Takao, Koichi; Kubota, Yuka; Kurosaki, Kota; Kamauchi, Hitoshi; Uesawa, Yoshihiro; Sugita, Yoshiaki
Chemical and Pharmaceutical Bulletin 72 (1) (2024109-120 doi
 
Development of a Water Soluble Self-assembling Analogue of Vizantin
Nakano, Mayo; Sakamoto, Kyohei; Yamasaki, Naoto; Asano, Yui; Oda, Masataka; Takahashi, Hironobu; Kawakami, Takashige; Inoue, Masahisa; Yamamoto, Hirofumi
Chemical and Pharmaceutical Bulletin 72 (2) (2024226-233 doi
 
Late-Stage Derivatization of Oleanolic Acid-Based Anti-HIV-1 Compounds
Takeuchi, Reon; Fujimoto, Junko; Taguchi, Yoshinori; Ide, Ryuji; Kyan, Ryuji; Sato, Kohei; Mase, Nobuyuki; Yokoyama, Masaru; Harada, Shigeyoshi; Narumi, Tetsuo
Chemical and Pharmaceutical Bulletin 72 (3) (2024330-335 doi
 
Development of Small-Molecule Anti-HIV-1 Agents Targeting HIV-1 Capsid Proteins
Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Boku, Sayaka; Kurakami, Masaki; Fujino, Masayuki; Ishii, Takahiro; Miura, Yutaro; Nishimura, Soshi; Shinohara, Kouki; Yamamoto, Kenichi; Bolah, Peter; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
Chemical and Pharmaceutical Bulletin 72 (1) (202441-47 doi
 
Comparing the oxidative functions of neutrophil myeloperoxidase and cytochrome P450 enzymes in drug metabolism
Tran, Newton H.; Mosa, Farag E. S.; Barakat, Khaled; El-Kadi, Ayman O. S.; Whittal, Randy; Siraki, Arno G.
Chemico-Biological Interactions 392 (2024110942 doi
 
Chemical Constituents of Ajuga lupulina and Their Anti-ferroptosis ActivityChemical Constituents of Ajuga lupulina and Their Anti-ferroptosis Activity
Teng, Xifeng; Shi, Huiwen; Cao, Liudan; Peng, Xing; He, Lin; Gu, Qiong
Chemistry & Biodiversity n/a (n/a) (2024e202400244 doi
 
Commikuanoid D: A New Potent Carbonic Anhydrase-II Inhibitor from the Resin of Commiphora kua
Rehman, Najeeb Ur; Halim, Sobia Ahsan; Khan, Ajmal; Khan, Majid; Al-Harrasi, Ahmed
Chemistry of Natural Compounds (2024doi
 
New Ciprofloxacin–Pyrazolopyrimidine Hybrids as Topoisomerase IV and Gyrase Inhibitors against MRSA AUMC 261
Samir, Mohamed; Ramadan, Mohamed; Abdelrahman, Mostafa H.; Abdelbaset, Mahmoud S.; Abdel-Aziz, Mohamed; Mohamed Halby, Hamada; Abuo-Rahma, Gamal El-Din A.
ChemistrySelect 9 (16) (2024e202303672 doi
 
Biological Activities, DFT and Molecular Docking Studies of Novel Schiff Bases Derived from Sulfamethoxypyridazine
Wajid, Muhammad; Uzair, Muhammad; Muhammad, Gulzar; Siddique, Farhan; Ashraf, Adnan; Ahmad, Sajjad; Alasmari, Abdullah F.
ChemistrySelect 9 (15) (2024e202400675 doi
 
Design, Synthesis, Cytotoxic Evaluation, and Molecular Docking of New Alkyl Triphenylphosphonium Curcumin Derivatives
Hoang Dang, Phu; Hoai Tran, Tu; Huu Le, Tho; Thi Nguyen, Thu-Ha; Binh Vong, Long; Thanh Thi Nguyen, Mai; Trung Nguyen, Nhan
ChemistrySelect 9 (10) (2024e202400176 doi
 
Identification of Compounds Against Anti-apoptotic Bcl-2 Protein Using Docking Studies
Caro-Gómez, Luis A.; López-Hidalgo, Marisol; Rosas-Trigueros, Jorge L.; Torres-Rivera, Anayetzin; Vázquez-Hernández, José J.; Benítez-Cardoza, Claudia G.
ChemistrySelect 9 (1) (2024e202302948 doi
 
Efficient One-Pot Synthesis of 2-Amino-4H pyran-3-carbonitriles Using Ionic Liquid: Reactions, Quantum-Chemical Calculations, and Antiproliferative Activity
Saleh Mariziq Al-Sarhani, Mjd; Abdelgayed Ahmed Arafa, Wael; Atef Ghoneim, Amira; Althobaiti, Ibrahim O.; Farok Hussein, Modather; Kamal Mourad, Asmaa
ChemistrySelect 9 (1) (2024e202303607 doi
 
In silico prediction and a systematic toxicology-based in vivo investigation uncovering the mechanism of aquatic toxicity caused by beta-lactam antibiotics
Guo, Ruixian; Ma, Xinyan; Xu, Huibo; Ma, Yuanyuan; Zhang, Rui; Liu, Xinyan; Lu, Binan; Zhang, Jingpu; Han, Ying
Chemosphere 349 (2024140884 doi
 
A dual-protease-triggered chemiluminescent probe for precise tumor imaging
Zhang, Zhihui; Sun, Ru; Bian, Chong; Wang, Hongbo; Zhao, Zhen; Lv, Panpan; Lu, Jianzhong; Zhang, Haixin; Zeng, Hulie; Chen, Yuanyuan; Cao, Zhijuan
Chinese Chemical Letters (2024109784 doi
 
Defining the cross-reactivity between peanut allergens Ara h 2 and Ara h 6 using monoclonal antibodies
Marini-Rapoport, Orlee; Fernández-Quintero, Monica L.; Keswani, Tarun; Zong, Guangning; Shim, Jane; Pedersen, Lars C.; Mueller, Geoffrey A.; Patil, Sarita U.
Clinical and Experimental Immunology (2024uxae005 doi
 
Proinflammatory chemokine CXCL14 activates MAS-related G protein-coupled receptor MRGPRX2 and its putative mouse ortholog MRGPRB2
Al Hamwi, Ghazl; Namasivayam, Vigneshwaran; Büschbell, Beatriz; Gedschold, Robin; Golz, Stefan; Müller, Christa E.
Communications Biology 7 (1) (202452 doi
 
Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor
Honda Malca, Sumire; Duss, Nadine; Meierhofer, Jasmin; Patsch, David; Niklaus, Michael; Reiter, Stefanie; Hanlon, Steven Paul; Wetzl, Dennis; Kuhn, Bernd; Iding, Hans; Buller, Rebecca
Communications Chemistry 7 (1) (202446 doi
 
Prodrug-inspired therapeutics: albuminized ceria nanozymes for osteoarthritis treatment
Zhou, Li; Meng, Weikun; Wang, Yilin; Li, Peifang; Chen, Jiali; Zeng, Yu; Zeng, Weinan
Composites Part B: Engineering (2024111521 doi
 
The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials
Oselusi, Samson O.; Dube, Phumuzile; Odugbemi, Adeshina I.; Akinyede, Kolajo A.; Ilori, Tosin L.; Egieyeh, Elizabeth; Sibuyi, Nicole RS.; Meyer, Mervin; Madiehe, Abram M.; Wyckoff, Gerald J.; Egieyeh, Samuel A.
Comput. Biol. Med. 169 (C) (202410 doi
 
Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation
Packiapalavesam, Shakthi Devi; Saravanan, Venkatesan; Mahajan, Anand A.; Almutairi, Mikhlid H.; Almutairi, Bader O.; Arockiaraj, Jesu; Kathiravan, Muthukumaradoss; Karthick Raja Namasivayam, S.
Computational Biology and Chemistry (2024108073 doi
 
Concentration-Dependent bidirectional regulation of adenosine receptor A1 explored through machine learning
Yang, Qi; Fan, Lili; Hao, Erwei; Hou, Xiaotao; Deng, Jiagang; Xia, Zhongshang; Du, Zhengcai
Computational and Theoretical Chemistry 1235 (2024114551 doi
 
Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing
Avilés Alía, Ana Isabel; Zulaica, Joao; Perez, Juan J.; Rubio-Martínez, Jaime; Geller, Ron; Granadino-Roldán, José M.
Computers in Biology and Medicine (2024108163 doi
 
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues
Yang, Chuanxi; Wang, Xiaoning; Gao, Chang; Liu, Yunxiang; Ma, Ziyi; Zang, Jinqiu; Wang, Haoce; Liu, Lin; Liu, Yonglin; Sun, Haofen; Wang, Weiliang
Current Computer-Aided Drug Design 20 (5) (2024474-485 doi
 
Emerging structure-based computational methods to screen the exploding accessible chemical space
Bedart, Corentin; Simoben, Conrad Veranso; Schapira, Matthieu
Current Opinion in Structural Biology 86 (2024102812 doi
 
A comprehensive survey on protein-ligand binding site prediction
Xia, Ying; Pan, Xiaoyong; Shen, Hong-Bin
Current Opinion in Structural Biology 86 (2024102793 doi
 
Nicotinamide Loaded Chitosan Nanocomplex Shows Improved Anticancer Potential: Molecular Docking, Synthesis, Characterization and In vitro Evaluations
Metwaly, M. Ahmed; Abu-Saied, A. Mohamed; Gobaara, M. M. Ibraheem; Lotfy, M. Asmaa; Alsfouk, A. Bshra; Elkaeed, B. Eslam; Eissa, H. Ibrahim
Current Organic Chemistry 28 (1) (202446-55
 
A wide survey of heavy metals-induced in-vitro DNA replication stress characterized by rate-limited replication
Ren, Qidong; Guo, Xuejun; Yang, Dong; Zhao, Chuanfang; Zhang, Xiangyuan; Xia, Xinghui
Current Research in Toxicology 6 (2024100152 doi
 
A Novel SIK2 Inhibitor SIC-19 exhibits Synthetic Lethality with PARP inhibitors in Ovarian Cancer
Wang, Fang; Yu, Xuejiao; Qian, Jun; Cao, Yumin; Dong, Shunli; Zhan, Shenghua; Lu, Zhen; Bast, Robert C.; Song, Qingxia; Chen, Youguo; Zhang, Yi; Zhou, Jinhua
Drug Resistance Updates (2024101077 doi
 
Nicotine downregulates miR-375–3p via neurotrophic tyrosine receptor kinase 2 to enhance the malignant behaviors of laryngopharyngeal squamous epithelial cells
Shen, Yu-jie; Ji, Meng-you; Huang, Qiang; Hsueh, Chi-Yao; Du, Huai-dong; Zhang, Ming; Zhou, Liang
Ecotoxicology and Environmental Safety 274 (2024116215 doi
 
Perturbation of IP3R-dependent endoplasmic reticulum calcium homeostasis by PPARδ-activated metabolic stress leads to mouse spermatocyte apoptosis: A direct mechanism for perfluorooctane sulfonic acid-induced spermatogenic disorders
Yang, Wang; Ling, Xi; He, Shijun; Cui, Haonan; Wang, Lihong; Yang, Zeyu; An, Huihui; Zou, Peng; Chen, Qing; Sun, Lei; Yang, Huan; Liu, Jinyi; Cao, Jia; Ao, Lin
Environmental Pollution 343 (2024123167 doi
 
Non-negligible inhibition effect of microcystin-LR biodegradation products target to protein phosphatase 2A
Yu, Huiqun; Fu, Chunyu; Li, Mengchen; Zong, Wansong
Environmental Pollution (2024123491 doi
 
Chemometric modeling of pharmaceuticals for partitioning between sludge and aqueous phase during the wastewater treatment process
Ghosh, Sulekha; Chhabria, Mahesh T.; Roy, Kunal
Environmental Science and Pollution Research (2024doi
 
Targeted blocking of EGFR and GLUT1 by compound H reveals a new strategy for treatment of triple-negative breast cancer and nasopharyngeal carcinoma
Wang, Chunmiao; Li, Zhaoquan; Zhai, Honglan; Shen, Xiaoyan; Li, Fengming; Zhang, Qiuping; Li, Danrong; Hou, Huaxin
European Journal of Pharmaceutical Sciences (2024106789 doi
 
J24335 exerts neuroprotective effects against 6-hydroxydopamine-induced lesions in PC12 cells and mice
Pan, Zhijian; Shao, Min; Zhao, Chen; Yang, Xuanjun; Li, Haitao; Cui, Guozhen; Liang, Xiaonan; Yu, Chao-Wu; Ye, Qingqing; Gao, Cheng; Di, Lijun; Chern, Ji-Wang; Zhou, Hefeng; Lee, Simon Ming-Yuen
European Journal of Pharmaceutical Sciences (2024106696 doi
 
Throat spray formulated with virucidal pharmaceutical excipients as an effective early prophylactic or treatment strategy against pharyngitis post-exposure to SARS-CoV-2
Boseila, Amira A.; Ghareeb, Ahmed Z.; AbdElwahab, Miral G.; Seadawy, Mohamed G.; Al-Karmalawy, Ahmed A.; Yassa, Nashwa W.; Ghareeb, Doaa A.
European Journal of Pharmaceutics and Biopharmaceutics 199 (2024114279 doi
 
Regulation mechanisms of sea cucumber peptides against scopolamine-induced memory disorder and novel memory-improving peptides identification
Lu, Zhiqiang; Yang, Jingqi; Xu, Xiaomeng; Liu, Ruowen; Lin, Songyi
European Journal of Pharmacology 968 (2024176430 doi
 
PCSK9 inhibitors: a patent review 2018-2023
Fassi, Enrico Mario Alessandro; Citarella, Andrea; Albani, Marco; Milano, Erica Ginevra; Legnani, Laura; Lammi, Carmen; Silvani, Alessandra; Grazioso, Giovanni
Expert Opinion on Therapeutic Patents (20241-17 doi
 
Biochemical characterization and gene structure analysis of the 24-kDa glutathione transferase sigma from Taenia solium
Miranda-Blancas, Ricardo; Rodríguez-Lima, Oscar; García-Gutiérrez, Ponciano; Flores-López, Roberto; Jiménez, Lucía; Zubillaga, Rafael A.; Rudiño-Piñera, Enrique; Landa, Abraham
FEBS Open Bio n/a (n/a) (2024doi
 
Revealing the ACE receptor binding properties and interaction mechanisms of salty oligopeptides from Stropharia rugosoannulata mushroom by molecular simulation and antihypertensive evaluation
Li, Wen; Chen, Wanchao; Wang, Jinbin; Zhang, Zhong; Wu, Di; Liu, Peng; Li, Zhengpeng; Ma, Haile; Yang, Yan
Food & Function (2024doi
 
Astaxanthin targets IL-6 and alleviates the LPS-induced adverse inflammatory response of macrophages
Wu, Yahui; Bashir, Mona Alrasheed; Shao, Changsheng; Wang, Han; Zhu, Jianxia; Huang, Qing
Food & Function (2024doi
 
Reverse design of haptens based on antigen spatial conformation to prepare anti-capsaicinoids&gingerols antibodies for monitoring of gutter cooking oil
Nie, Kunying; Zhang, Jiali; Xu, Haitao; Ren, Keyun; Yu, Chunlei; Zhang, Qi; Li, Falan; Yang, Qingqing
Food Chemistry: X 22 (2024101273 doi
 
A "one to two" novel sandwich immunoassay based on nanobodies for detection of staphylococcal enterotoxin A in food samples
Cui, Yan; Wang, Xiatong; Wu, Haofen; Zhang, Xiaoling; Xu, Yongjun; Yu, Gege; Liu, Xiaojing; Yao, Qing; Wang, Jianlong; Ji, Yanwei
Food Control (2024110313 doi
 
Covalent conjugate of pea protein induced by cyanidin-3-O-glucoside quinone: The structural formation and functional properties
Li, Kaixin; Yuan, Xin; Zhao, Jiajia; Ren, Jinbo; Ma, Lingjun; Liao, Xiaojun; Hu, Xiaosong; Chen, Fang; Ji, Junfu
Food Hydrocolloids 153 (2024110047 doi
 
How the strength of proteins interactions affects the phase behavior of protein complexes
Jiao, Qingbo; Ye, Haoxin; Lv, Nan; Huang, Min; Wu, Ruibo; Yang, Tianxi; Cao, Zexing; Lei, Qunfang; Fang, Wenjun; Xie, Hujun
Food Hydrocolloids 149 (2024109654 doi
 
Drug screening identifies aldose reductase as a novel target for treating cisplatin-induced hearing loss
Liao, Yaqi; Mao, Huanyu; Gao, Xian; Lin, Hailiang; Li, Wenyan; Chen, Yan; Li, Huawei
Free Radical Biology and Medicine 210 (2024430-447 doi
 
Exploring pyrrolidinyl-spirooxindole natural products as promising platforms for the synthesis of novel spirooxindoles as EGFR/CDK2 inhibitors for halting breast cancer cells
Nafie, Mohamed S.; Al-Majid, Abdullah Mohammed; Ali, M.; Alayyaf, Abdulmajeed Abdullah; Haukka, Matti; Ashraf, Sajda; Ul-Haq, Zaheer; El-Faham, Ayman; Barakat, Assem
Frontiers in Chemistry 12 (2024doi
 
Targeting CD73 with flavonoids inhibits cancer stem cells and increases lymphocyte infiltration in a triple-negative breast cancer mouse model
Mediratta, Karan; El-Sahli, Sara; Marotel, Marie; Awan, Muhammad Z.; Kirkby, Melanie; Salkini, Ammar; Kurdieh, Reem; Abdisalam, Salman; Shrestha, Amit; Di Censo, Chiara; Sulaiman, Andrew; McGarry, Sarah; Lavoie, Jessie R.; Liu, Zhen; Lee, Seung-Hwan; Li, Xuguang; Sciumè, Giuseppe; D’Costa, Vanessa M.; Ardolino, Michele; Wang, Lisheng
Frontiers in Immunology 15 (2024doi
 
Antineoplastic effect of compounds C14 and P8 on TNBC and radioresistant TNBC cells by stabilizing the K-Ras4BG13D/PDE6δ complex
Carrión-Estrada, Dayan A.; Aguilar-Rojas, Arturo; Huerta-Yepez, Sara; Montecillo-Aguado, Mayra; Bello, Martiniano; Rojo-Domínguez, Arturo; Arechaga-Ocampo, Elena; Briseño-Díaz, Paola; Meraz-Ríos, Marco Antonio; Thompson-Bonilla, María del Rocío; Hernández-Rivas, Rosaura; Vargas, Miguel
Frontiers in Oncology 14 (2024doi
 
Redirecting pantoprazole as a metallo-beta-lactamase inhibitor in carbapenem-resistant Klebsiella pneumoniae
Abdulaal, Wesam H.; Alhakamy, Nabil A.; Asseri, Amer H.; Radwan, Mohamed F.; Ibrahim, Tarek S.; Okbazghi, Solomon Z.; Abbas, Hisham A.; Mansour, Basem; Shoun, Aly A.; Hegazy, Wael A. H.; Abdel-Halim, Mahmoud Saad
Frontiers in Pharmacology 15 (2024doi
 
Crystal structure of mango α1,3/α1,4-fucosyltransferase elucidates unique elements that regulate Lewis a-dominant oligosaccharide assembly
Okada, Takahiro; Teramoto, Takamasa; Ihara, Hideyuki; Ikeda, Yoshitaka; Kakuta, Yoshimitsu
Glycobiology (2024cwae015 doi
 
Muscle relaxant and antipyretic effects of pentacyclic triterpenes isolated from the roots of Diospyros lotus L
Khan, Ajmal; Kashtoh, Hamdy; Rauf, Abdur; Halim, Sobia Ahsan; Aleem, Awan A.; Bahadur, Haji; Shareef, Huma; Mabood, Fazal; Khalid, Asaad; Baek, Kwang-Hyun; Al-Harrasi, Ahmed
Heliyon (2024e30547 doi
 
Anticancer potential of grifolin in lung cancer treatment through PI3K/AKT pathway inhibition
Wang, Li; Wang, Yongjun; Wang, Zexu; Zhang, Xiuwei; Chen, Huayong; Lin, Qiuqi; Wang, Xin; Wen, Yuting; Pan, Xia; Guo, Zhongliang; Wan, Bing
Heliyon (2024e29447 doi
 
In-silico characterization of LSDV132 protein divulged its BCL-2-like nature
Sarwar, Muhammad Farhan; Waseem, Qurat ul Ain; Awan, Mudassar Fareed; Ali, Sajed; Ahmad, Ajaz; Malook, Saif ul; Ali, Qurban
Heliyon 10 (6) (2024e27657 doi
 
In vivo analgesic, anti-inflammatory and molecular docking studies of S-naproxen derivatives
Muhammad, Naveed; Khan, Rashid; Seraj, Faiza; Khan, Abad; Ullah, Ubaid; Wadood, Abdul; Ajmal, Amar; Khan, Uzma; Ali, Basharat; Khan, Khalid Mohammed; Ain Nawaz, Noor Ul; AlMasoud, Najla; Alomar, Taghrid S.; Rauf, Abdur
Heliyon (2024e24267 doi
 
One pot synthesis of 5-hydroxyalkylated thiadiazine thiones: Implication in pain management and bactericidal properties
Gul, Asma; Halim, Sobia Ahsan; Khan, Ajmal; Khan, Rasool; Xian-Dao, P. A. N.; Zafar, Salman; Akbar, Noor; Jan, Afnan; Muhsinah, Abdullatif Bin; Gojayev, Anar; Al-Harrasi, Ahmed
Heliyon (2024doi
 
Discovery of new thiazolidine-2,4-dione derivatives as potential VEGFR-2 inhibitors: In vitro and in silico studies
Eissa, Ibrahim; Elkady, Hazem; Rashed, Mahmoud; Elwan, Alaa; Hagras, Mohamed; Dahab, Mohammed A.; Taghour, Mohammed S.; Ibrahim, Ibrahim M.; Husein, Dalal Z.; Elkaeed, Eslam B.; Al-ghulikah, Hanan A.; Metwaly, Ahmed M.; Mahdy, Hazem A.
Heliyon (2024doi
 
Anti-virulence potential of patuletin, a natural flavone, against Staphylococcus aureus: In vitro and In silico investigations
Metwaly, Ahmed M.; Saleh, Moustafa M.; Alsfouk, Bshra A.; Ibrahim, Ibrahim M.; Abd-Elraouf, Muhamad; Elkaeed, Eslam B.; Eissa, Ibrahim H.
Heliyon (2024doi
 
Discovery of new alpha-glucosides, antiglycation agent, and in silico study of 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3-methoxy-4H-chromen-4-one isolated from Pistacia chinensis
Abu-Izneid, Tareq; Rauf, Abdur; Akram, Zuneera; Naz, Saima; Wadood, Abdul; Muhammad, Naveed; Hayat, Chandni; Al-Awthan, Yahya S.; Bahattab, Omar S.
Heliyon 10 (5) (2024doi
 
Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species
Ullah, Wasia; Wu, Wen-Feng; Malak, Nosheen; Nasreen, Nasreen; Swelum, Ayman A.; Marcelino, Liliana Aguilar; Niaz, Sadaf; Khan, Adil; Ben Said, Mourad; Chen, Chien-Chin
Heliyon 10 (6) (2024doi
 
Facile one-pot synthesis and in silico study of new heterocyclic scaffolds with 4-pyridyl moiety: Mechanistic insights and X-ray crystallographic elucidation
Abdelrazek, Fathy M.; Zaki, Magdi E. A.; Al-Hussain, Sami A.; Farag, Basant; Hebishy, Ali M.; Abdelfattah, Mohamed S.; Hassan, Safaa M.; El-Farargy, Ahmed F.; Iovkova, Lyuba; Mross, David; Gomha, Sobhi M.
Heliyon 10 (7) (2024doi
 
Antioxidants activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors
Ahmad, Ilyas; Mashwani, Zia-ur-Rehman; Zohaib, younas; Yousaf, Tayyaba; Ahmad, Ajaz; Vladulescu, Carmen
Heliyon (2024doi
 
Integrative transcriptomic and genomic analyses unveil the IFI16 variants and expression as a MASLD progression markers
Kim, Doyoon; Shah, Masaud; Kim, Jang Hyun; Kim, JungMo; Baek, Yang-Hyun; Jeong, Jin-Sook; Han, Sang-Young; Lee, Yong Sun; Park, Gaeul; Cho, Jin-Han; Roh, Young-Hoon; Lee, Sung-Wook; Choi, Gi-Bok; Park, Jong Hoon; Yoo, Kyung Hyun; Seong, Rho Hyun; Lee, Yeon-Su; Woo, Hyun Goo
Hepatology (2024doi
 
Eliciting a single amino acid change by vaccination generates antibody protection against group 1 and group 2 influenza A viruses
Ray, Rashmi; Nait Mohamed, Faez Amokrane; Maurer, Daniel P.; Huang, Jiachen; Alpay, Berk A.; Ronsard, Larance; Xie, Zhenfei; Han, Julianna; Fernandez-Quintero, Monica; Phan, Quynh Anh; Ursin, Rebecca L.; Vu, Mya; Kirsch, Kathrin H.; Prum, Thavaleak; Rosado, Victoria C.; Bracamonte-Moreno, Thalia; Okonkwo, Vintus; Bals, Julia; McCarthy, Caitlin; Nair, Usha; Kanekiyo, Masaru; Ward, Andrew B.; Schmidt, Aaron G.; Batista, Facundo D.; Lingwood, Daniel
Immunity (2024doi
 
Neuroprotective effects of rutin against cuprizone-induced multiple sclerosis in mice
Nicola, Mariam A.; Attaai, Abdelraheim H.; Abdel-Raheem, Mahmoud H.; Mohammed, Anber F.; Abu-Elhassan, Yasmin F.
Inflammopharmacology (2024doi
 
Identification of novel immuno-oncology compounds as VISTA-Inhibitors for cancer therapy: A computational approach integrating virtual screening and molecular dynamics simulation
Egejuru, Winner Amaka; Aderemi, Olajide Enoch; Ebemhenghe, Abel Ujaigbe; Ali, Muhammad Qasim; Opasina, Dolapo Emmanuel; Agadagba, Cyril Obaro; Oladokun, Emmanuel Parkay; Abdulrazaq, Ibrahim Tope; Ayinla, Maryam Folake; Bamidele, Abiodun; Alayemi, Olamide Oluwagbeminiyi; Adebowale, Latifat Akorede; Adebayo, Folakemi Monsurat; Omotara, Bamidele Samson
Informatics in Medicine Unlocked (2024101461 doi
 
Design and Synthesis of Pyridine Bis-Hydrazone Metal Complexes of Co(II), Cu(II), and Hg(II): Spectral, Gaussian, Electrochemical, Biological, Drug-Likeness and Molecular Docking Investigations
Gomaa, Afnan I.; Gomaa, Esam A.; Zaky, Rania R.; Abd El-Hady, Mahmoud N.
Inorganic Chemistry Communications 162 (2024112188 doi
 
Synthesis, structure, surface analysis, molecular docking, physico-chemical characteristics, and DFT calculus discussion of a novel hybrid perovskite material: (C5H6ClN2)2HgCl4
Mrad, Mohamed Habib; Ayari, Chaima; Alotaibi, Abdullah A.; Gomaa, Hassan E.; Tale Almutairi, Safer; Gatfaoui, Sofian; Böhme, Uwe; Lefebvre, Frédéric; Ben Nasr, Cherif
Inorganic Chemistry Communications 160 (2024111966 doi
 
Dna-binding and antiproliferative properties of Palladium(II) complexes with tridentate ligands
Al-Rashdi, Kamelah S.; Babgi, Bandar A.; Ali, Ehab M. M.; Davaasuren, Bambar; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Humphrey, Mark G.; Hussien, Mostafa A.
Inorganica Chimica Acta 561 (2024121851 doi
 
Esculin suppresses the PERK-eIF2α-CHOP pathway by enhancing SIRT1 expression in oxidative stress-induced rat chondrocytes, mitigating osteoarthritis progression in a rat model
Cheng, Zhihua; Liu, Zheyuan; Liu, Chao; Yang, Aoxiang; Miao, Haichuan; Bai, Xizhuang
International Immunopharmacology 132 (2024112061 doi
 
Decrypting the multi-genome data for chimeric vaccine designing against the antibiotic resistant Yersinia pestis
Sarfraz, Asifa; Qurrat-Ul-Ain Fatima, Sayyada; Shehroz, Muhammad; Ahmad, Iqra; Zaman, Aqal; Nishan, Umar; Tayyab, Muhammad; Sheheryar; Moura, Arlindo Alencar; Ullah, Riaz; Ali, Essam A.; Shah, Mohibullah
International Immunopharmacology 132 (2024111952 doi
 
1-Ethoxycarbonyl-beta-carboline inhibits the M2 polarization of tumor-associated macrophages: A study based on network pharmacology and molecular docking analyses
Cao, Chenxi; Sheng, Jian; Wang, Jin; Zhou, Xiaohong; Li, Wenyan; Kong, Yun; Zhang, Caiqun
International Immunopharmacology 131 (2024111907 doi
 
L-arginine attenuates Streptococcus uberis-induced inflammation by decreasing miR155 level
Gao, Yabing; Lu, Jinye; Wang, Zhenglei; Sun, Naiyan; Wu, Binfeng; Han, Xinru; Liu, Yuzhen; Yu, Rui; Xu, Yuanyuan; Han, Xiangan; Miao, Jinfeng
International Immunopharmacology 130 (2024111638 doi
 
Gentianine alleviates dextran sulfate sodium-induced ulcerative colitis via inhibition of TLR4/NLRP3-mediated pyroptosis
Li, Yun-xia; Lv, Lei; Li, Shao-liang; Qian, Hai-hua
International Immunopharmacology 126 (2024111214 doi
 
Current perspectives and trend of computer-aided drug design: a review and bibliometric analysis
Wu, Zhenhui; Chen, Shupeng; Wang, Yihao; Li, Fangyang; Xu, Huanhua; Li, Maoxing; Zeng, Yingjian; Wu, Zhenfeng; Gao, Yue
International Journal of Surgery (2024doi
 
A Novel Peptidomimetic Insecticide: Dippu-AstR-Based Rational Design and Biological Activity of Allatostatin Analogs
Zhang, Yimeng; Liu, Yan; Wu, Xiaoqing; Lu, Xingxing; Wang, Meizi; Ye, Dexing; Iqbal, Chandni; Sun, Wenyu; Zhang, Xinyuan; Zhang, Li; Yang, Xinling
Journal of Agricultural and Food Chemistry (2024doi
 
A Potential Multitarget Insect Growth Regulator Candidate: Design, Synthesis, and Biological Activity of Novel Acetamido Derivatives Containing Hexacyclic Pyrazole Carboxamides
Guo, Bingbo; Chen, Lei; Luo, Shihui; Wang, Chunying; Feng, Yanjiao; Li, Xiaoyang; Cao, Congwang; Zhang, Li; Yang, Qing; Zhang, Xiaoming; Yang, Xinling
Journal of Agricultural and Food Chemistry (2024doi
 
Fungal Prenyltransferase AnaPT and Its F265 Mutants Catalyze the Dimethylallylation at the Nonaromatic Carbon of Phloretin
Yang, Yanzhi; Tao, Linlan; Li, Yunyun; Wu, Ying; Ran, Qianqian; Li, Dan; Li, Shu-Ming; Yu, Xia; Yuan, Chun-Mao; Zhou, Kang
Journal of Agricultural and Food Chemistry (2024doi
 
Functional Characterization of the Niemann–Pick C2 Protein BdioNPC2b in the Parasitic Wasp Baryscapus dioryctriae (Chalcidodea: Eulophidae)
Chen, Qi; Liu, Qingxin; Chen, Yuanxu; Du, Lin; Zhu, Xiaoyan; Yang, Yi; Zhao, Jingyi; Wang, Zizhuo; Song, Liwen; Li, Jing; Ren, Bingzhong
Journal of Agricultural and Food Chemistry (2024doi
 
Myricetin Induces Ferroptosis and Inhibits Gastric Cancer Progression by Targeting NOX4
Lu, Yi; Sun, Jingguo; Yang, Mingyue; Xing, Yuanxin; Zhu, Wenshuai; Zhu, Jingyu; Ma, Xiaoli; Wang, Yunshan; Wang, Lu; Jia, Yanfei
Journal of Agricultural and Food Chemistry (2024doi
 
Unveiling Vacuolar H+-ATPase Subunit a as the Primary Target of the Pyridinylmethyl-Benzamide Fungicide, Fluopicolide
Dai, Tan; Yang, Jikun; Zhao, Chuang; Chen, Jinzhu; Zhang, Can; Wang, Zhiwen; Peng, Qin; Liu, Pengfei; Miao, Jianqiang; Liu, Xili
Journal of Agricultural and Food Chemistry (2024doi
 
Mefentrifluconazole-Resistant Risk and Resistance-Related Point Mutation in FpCYP51B of Fusarium pseudograminearum
Li, Guixiang; Ru, Binglu; Zhang, Ling; Li, Yiwen; Gao, Xuheng; Peng, Qin; Miao, Jianqiang; Liu, Xili
Journal of Agricultural and Food Chemistry (2024doi
 
Hepatoprotective Activity and Mechanisms of Prenylated Stilbenoids
Li, Bailin; Bo, Shengtao; Sheng, Zhili; Zhu, Hong; Jiang, Yueming; Yang, Bao
Journal of Agricultural and Food Chemistry (2024doi
 
Engineering a Human P2X2 Receptor with Altered Ligand Selectivity in Yeast
Gardner, Elizabeth C.; Tramont, Caitlin; Bachanová, Petra; Wang, Chad; Do, Hannah; Boutz, Daniel R.; Kar, Shaunak; Zemelman, Boris V.; Gollihar, Jimmy D.; Ellington, Andrew D.
Journal of Biological Chemistry (2024107248 doi
 
Structural polymorphism of the nucleic acids in pentanucleotide repeats associated with the neurological disorder CANVAS
Kudo, Kenta; Hori, Karin; Asamitsu, Sefan; Kohei, Maeda; Aida, Yukari; Hokimoto, Mei; Matsuo, Kazuya; Yabuki, Yasushi; Shioda, Norifumi
Journal of Biological Chemistry (2024107138 doi
 
Crystal structure of tick tyrosylprotein sulfotransferase reveals the activation mechanism of the tick anticoagulant protein madanin
Yoshimura, Misa; Teramoto, Takamasa; Asano, Hirai; Iwamoto, Yuka; Kondo, Mariko; Nishimoto, Etsuko; Kakuta, Yoshimitsu
Journal of Biological Chemistry (2024105748 doi
 
Utilizing the drug repurposing strategy on current drugs: new leads for peptic ulcers via biochemical and biomolecular dynamics studies
Khan, Majid; Nizamani, Arsalan; Shah, Luqman; Ullah, Imran; Waqas, Muhammad; Halim, Sobia Ahsan; Ataya, Farid Shokry; Elgazzar, Ahmed M.; Batiha, Gaber El-Saber; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20241-14 doi
 
Biochemical and computational inhibition of α-glucosidase by novel metronidazole-linked 1H-1,2,3-triazole and carboxylate moieties: kinetics and dynamic investigations
Ullah, Saeed; Halim, Sobia Ahsan; Waqas, Muhammad; Mansoor, Farheen; Avula, Satya Kumar; Khan, Farhan A.; Perviaz, Muhammad; Ogaly, Hanan A.; Khan, Ajmal; Al-Harrasi, Ahmed
Journal of Biomolecular Structure and Dynamics (20241-21 doi
 
Machine learning and molecular simulation-based protocols to identify novel potential inhibitors for reverse transcriptase against HIV infections
Shahab, Muhammad; Zheng, Guojun; Bin Jardan, Yousef A.; Bourhia, Mohammed
Journal of Biomolecular Structure and Dynamics (20241-14 doi
 
Novel hydrazone schiff’s base derivatives of polyhydroquinoline: synthesis, in vitro prolyl oligopeptidase inhibitory activity and their Molecular docking study
Talab, Faiz; Alam, Aftab; Zainab; Ullah, Saeed; Elhenawy, Ahmed A.; Shah, Syed Adnan Ali; Ali, Mumtaz; Halim, Sobia Ahsan; Khan, Ajmal; Latif, Abdul; Al-Harrasi, Ahmed; Ahmad, Manzoor
Journal of Biomolecular Structure and Dynamics (20241-15 doi
 
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
Ion, Bogdan F.; Aboelnga, Mohamed M.; Gauld, James W.
Journal of Biomolecular Structure and Dynamics (20241-9 doi
 
Synthesis, biological profile and computational insights of new derivatives of benzo [B][1,4] diazepines as prospective anticancer agents for inhibiting the CDK-2 protein
Dar, Parvaiz A.; Bhat, Basharat A.; Mir, Mushtaq A.; Chaudhari, Somdatta Y.; Shah, Wajaht A.
Journal of Biomolecular Structure and Dynamics (20241-16 doi
 
Novel cyanochalcones as potential anticancer agents: apoptosis, cell cycle arrest, DNA binding, and molecular docking studies
Ragheb, Mohamed A.; Abdelrashid, Hanan E.; Elzayat, Emad M.; Abdelhamid, Ismail A.; Soliman, Marwa H.
Journal of Biomolecular Structure and Dynamics (20241-19 doi
 
The in vitro and in vivo antiviral effects of IGF1R inhibitors against respiratory syncytial virus infection
Ruan, Pinglang; Dai, Pei; Mao, Yu; Tang, Zhongxiang; He, Hanlin; Wu, Guojun; Qin, Ling; Tan, Yurong
Journal of Biomolecular Structure and Dynamics (20241-12 doi
 
Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis
Hanif, Naufa; Sari, Suat
Journal of Biomolecular Structure and Dynamics (20241-17 doi
 
Enzymatic one-step synthesis of natural 2-pyrones and new-to-nature derivatives from coenzyme A esters
Manoilenko, Svitlana; Dippe, Martin; Fuchs, Tristan; Eisenschmidt-Bönn, Daniela; Ziegler, Jörg; Bauer, Anne-Katrin; Wessjohann, Ludger A.
Journal of Biotechnology (2024doi
 
Construction of Virtual Compound Library and Screening of Acetylcholinesterase Inhibitor for the Medicinal Chemistry Laboratory
Yang, Jie; Yuan, Yi; Wang, Na; Liu, Xuehui; Gu, Jing; Zeng, Rong; Huang, Mouxin; Zheng, Pengfei; Wang, Yuanqiang; Huang, Chunji; Ouyang, Qin
Journal of Chemical Education (2024doi
 
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics
Fischer, Anna-Lena M.; Tichy, Anna; Kokot, Janik; Hoerschinger, Valentin J.; Wild, Robert F.; Riccabona, Jakob R.; Loeffler, Johannes R.; Waibl, Franz; Quoika, Patrick K.; Gschwandtner, Philipp; Forli, Stefano; Ward, Andrew B.; Liedl, Klaus R.; Zacharias, Martin; Fernández-Quintero, Monica L.
Journal of Chemical Theory and Computation (2024doi
 
Structural, Surface Interactions, Physicochemical, and Molecular Docking Evaluation of a New Hybrid 4-Chloroanilinium Trichloromercurate (II) Hybrid Material
Ayari, Chaima; Mrad, Mohamed Habib; Gatfaoui, Sofien; Alotaibi, Abdullah A.; Gomaa, Hassan E. M.; Othmani, Abdelhak; Almutairi, Safer Tale; Precisvalle, Nicola; Najafov, Bakhtiyar A.; Akhundzada, Haji Vahid N.; Nasr, Cherif Ben
Journal of Cluster Science (2024doi
 
Inhibition of Propionibacterium acnes by refined bamboo vinegar and preparation of the slow-release system with bamboo charcoal as the carrier
Li, Ziyi; Zhang, Sheng; Wang, Yanan
Journal of Dermatologic Science and Cosmetic Technology (2024100016 doi
 
New strategies for evaluating imidacloprid-induced biological consequences targeted to Eisenia fetida species and the corresponding mechanisms of its toxicity
He, Falin; Wan, Jingqiang; Huo, Chengqian; Li, Xiangxiang; Cui, Zhihan; Li, Yuze; Liu, Rutao; Zong, Wansong
Journal of Environmental Management 349 (2024119456 doi
 
Imparting aromaticity to 2-pyridone derivatives by O-alkylation resulted in new competitive and non-competitive PIM-1 kinase inhibitors with caspase-activated apoptosis
Abdelaziz, Marwa E.; El-Miligy, Mostafa M. M.; Fahmy, Salwa M.; Abu-Serie, Marwa M.; Hazzaa, Aly A.; Mahran, Mona A.
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242304044 doi
 
Comparative metabolic study of the chloroform fraction of three Cystoseira species based on UPLC/ESI/MS analysis and biological activities
Aly, Shaza H.; Elissawy, Ahmed M.; El Hassab, Mahmoud A.; Majrashi, Taghreed A.; Hassan, Fatma E.; Elkaeed, Eslam B.; Eldehna, Wagdy M.; Singab, Abdel Nasser B.
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242292482 doi
 
Novel isobavachalcone derivatives induce apoptosis and necroptosis in human non-small cell lung cancer H1975 cells
Chen, Jie; Zhao, Long; Xu, Meng-Fan; Huang, Di; Sun, Xiao-Long; Zhang, Yu-Xin; Li, Hong-Mei; Wu, Cheng-Zhu
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242292006 doi
 
Development of certain benzylidene coumarin derivatives as anti-prostate cancer agents targeting EGFR and PI3Kβ kinases
Elagawany, Mohamed; Abdel Ghany, Lina M. A.; Ibrahim, Tarek S.; Alharbi, Abdulrhman S.; Abdel-Aziz, Mohamed S.; El-labbad, Eman M.; Ryad, Noha
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242311157 doi
 
Novel dual-targeting inhibitors of NSD2 and HDAC2 for the treatment of liver cancer: structure-based virtual screening, molecular dynamics simulation, and in vitro and in vivo biological activity evaluations
Jin, Xing; Wang, Yuting; Chen, Jing; Niu, Miaomiao; Yang, Yang; Zhang, Qiaoxuan; Bao, Guangyu
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242289355 doi
 
Design, synthesis, and apoptotic antiproliferative action of new 1,2,3-triazole/1,2,4-oxadiazole hybrids as dual EGFR/VEGFR-2 inhibitors
Mahmoud, Mohamed A.; Mohammed, Anber F.; Salem, Ola I. A.; Almutairi, Tahani Mazyad; Bräse, Stefan; Youssif, Bahaa G. M.
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242305856 doi
 
Discovery of novel and potent dual-targeting AXL/HDAC2 inhibitors for colorectal cancer treatment via structure-based pharmacophore modelling, virtual screening, and molecular docking, molecular dynamics simulation studies, and biological evaluation
Qiao, Xiao; Wu, Xiangyu; Chen, Shutong; Niu, Miao-Miao; Hua, Huilian; Zhang, Yan
Journal of Enzyme Inhibition and Medicinal Chemistry 39 (1) (20242295241 doi
 
Chemical profile and radical scavenging of the Psidium guajava flower’s essential oil: Molecular docking study on the human cytochrome P450 CYP2C9
El Gendy, Abd El-Nasser G.; Osman, Abeer F.; Essa, Ahmed F.; El-Newary, Samah A.; Hassan, Emad M.; Elshamy, Abdelsamed I.; Sarker, Tushar C.; Abd-ElGawad, Ahmed M.
Journal of Essential Oil Bearing Plants (20241-15 doi
 
Ligustilide covalently binds to Cys703 in the pre-S1 helix of TRPA1, blocking the opening of channel and relieving pain in rats with acute soft tissue injury
Zhang, Kaixue; Liu, Wenjuan; Shen, Fukui; Luan, Guoqing; Han, Yanqi; Xu, Jun; Fu, Cheng; Wu, Weidong; Hou, Yuanyuan; Jiang, Min; Zhang, Tiejun; Bai, Gang
Journal of Ethnopharmacology 330 (2024118217 doi
 
Si-Wu-Tang attenuates hepatocyte PANoptosis and M1 polarization of macrophages in non-alcoholic fatty liver disease by influencing the intercellular transfer of mtDNA
Ma, Zhi; Xie, Kaihong; Xue, Xiaoyong; Li, Jianan; Yang, Yang; Wu, Jianzhi; Li, Yufei; Li, Xiaojiaoyang
Journal of Ethnopharmacology 328 (2024118057 doi
 
Bioactive compound schaftoside from Clinacanthus nutans attenuates acute liver injury by inhibiting ferroptosis through activation the Nrf2/GPX4 pathway
Yu, Yi; Liang, Jingwei; Yuan, Zhexin; Wang, Aiping; Liu, Xinxing; Chen, Yu; Zhang, Min; Gao, Yanan; Zhang, Haiying; Liu, Yan
Journal of Ethnopharmacology (2024118135 doi
 
Human UDP-glucuronosyltransferase 1As catalyze aristolochic acid D O-glucuronidation to form a lesser nephrotoxic glucuronide
Tu, Dong-Zhu; Liu, Pei-Qi; Zhu, Guang-Hao; Zeng, Hai-Rong; Deng, Yan-Yan; Huang, Jian; Niu, Xiao-Ting; Liu, Yan-Fang; Hu, Jing; Liang, Xin-Miao; Finel, Moshe; Wang, Ping; Ge, Guang-Bo
Journal of Ethnopharmacology (2024118116 doi
 
Characterization of the glucuronidating pathway of pectolinarigenin, the major active constituent of the Chinese medicine Daji, in humans and its influence on biological activities
Liu, Peiqi; Li, Qian; Zhu, Guanghao; Zhang, Tiantian; Tu, Dongzhu; Zhang, Feng; Finel, Moshe; He, Yuqi; Ge, Guangbo
Journal of Ethnopharmacology 319 (2024117280 doi
 
Evaluation of novel carriers for enhanced dissolution of lycopene
Mirahmadi, Mahdi; Kamali, Hossein; Azimi-Hashemi, Shayan; Lavaee, Parirokh; Gharaei, Sama; Sherkatsadi, Kiana; Pourhossein, Tahereh; Baharara, Hamed; Nejabat, Mojgan; Ghafourian, Taravat; Hadizadeh, Farzin; Nokhodchi, Ali
Journal of Food Measurement and Characterization (2024doi
 
Identification of ginsenoside components from adventitious root of ginseng and their hypoglycemic effects on T1DM mice: A network pharmacology and animal experiment study
Xu, Bin; Wang, Xueru; Wu, Zhaogen; Cui, Chengbi; Qi, Xin; Yu, Yan
Journal of Functional Foods 116 (2024106083 doi
 
Uxi (Endopleura uchi (Huber) Cuatrec) bark extract mitigates HFD-induced adiposity in rats via targeting oxidative stress, and lipogenic genes expression
Abdelghffar, Eman A. R.; Mohammedsaleh, Zuhair M.; Osailan, Raha; Elaimi, Aisha; Ouchari, Wafae; Abdelfattah, Mohamed A. O.; Mahmoud, Mona F.; Sobeh, Mansour
Journal of Functional Foods 114 (2024106034 doi
 
Structural analysis, anti-inflammatory activity of the main water-soluble acidic polysaccharides (AGBP-A3) from Panax quinquefolius L berry
Zhang, Zhihao; Yan, Huijiao; Hussain, Hidayat; Chen, Xiangfeng; Park, Jeong Hill; Kwon, Sung Won; Xie, Lei; Zheng, Bowen; Xu, Xiaohui; Wang, Daijie; Duan, Jinao
Journal of Ginseng Research (2024doi
 
Acute exposure to tris(2,4-di-tert-butylphenyl)phosphate elicits cardiotoxicity in zebrafish (Danio rerio) larvae via inducing ferroptosis
Zhang, Xingli; Shi, Jing; Wang, Ruonan; Ma, Junguo; Li, Xiaokang; Cai, Wenwen; Li, Tengfei; Zou, Wei
Journal of Hazardous Materials 471 (2024134389 doi
 
Hybrid non-animal modeling: A mechanistic approach to predict chemical hepatotoxicity
Chung, Elena; Wen, Xia; Jia, Xuelian; Ciallella, Heather L.; Aleksunes, Lauren M.; Zhu, Hao
Journal of Hazardous Materials (2024134297 doi
 
Characteristics and catalytic mechanism of a novel multifunctional oxidase, CpmO, for chloramphenicols degradation from Sphingobium sp. WTD-1
Gao, Yongsheng; Cheng, Huan; Song, Qinghui; Huang, Junwei; Liu, Junwei; Pan, Dandan; Wu, Xiangwei
Journal of Hazardous Materials 465 (2024133348 doi
 
Site-specific Antibody-Nitric Oxide Conjugate HN02 Possesses Improved Antineoplastic and Safety Properties
Cheng, Tianyue; Xie, Jiajun; Yuan, Xun; Guo, Minji; Wu, Jianbing; Wang, Min; Huang, Zhangjian; Zhang, Juan
Journal of Immunotherapy (2024doi
 
Effect of WQ-3334 on Campylobacter jejuni carrying a DNA gyrase with dominant amino acid substitutions conferring quinolone resistance
Miura-Ajima, Nami; Suwanthada, Pondpan; Kongsoi, Siriporn; Kim, Hyun; Pachanon, Ruttana; Koide, Kentaro; Mori, Shigetarou; Thapa, Jeewan; Nakajima, Chie; Suzuki, Yasuhiko
Journal of Infection and Chemotherapy (2024doi
 
Synthesis, characterization and discovery of multiple anticancer mechanisms of dibutyltin complexes based on salen-like ligands
Tian, Wei; Zhong, Wen; Yang, Zengyan; Chen, Ling; Lin, Shijie; Li, Yanping; Wang, Yuxing; Yang, Peilin; Long, Xing
Journal of Inorganic Biochemistry 251 (2024112434 doi
 
Alisol B 23-acetate promotes white adipose tissue browning to mitigate high-fat diet-induced obesity by regulating mTOR-SREBP1 signaling
Han, Lu-lu; Zhang, Xin; Zhang, Hui; Li, Ting; Zhao, Yi-chen; Tian, Ming-hui; Sun, Feng-lei; Feng, Bo
Journal of Integrative Medicine (2024doi
 
Unlocking potential diabetes therapeutics: Insights into alpha-glucosidase inhibition
Malik, Saima; Lodhi, Muhammad Arif; Ayaz, Sultan; Ullah, Zakir
Journal of Molecular Liquids 400 (2024124572 doi
 
Insights into the potential toxicity of Zn(II) to catalase and their binding mechanisms
Qi, Yuntao; Li, Xiangxiang; Guo, Shuqi; He, Falin; Liu, Rutao
Journal of Molecular Liquids 394 (2024123760 doi
 
Transient Receptor Potential Melastatin 7 (TRPM7) Ion Channel Inhibitors: Preliminary SAR and Conformational Studies of Xenicane Diterpenoids from the Hawaiian Soft Coral Sarcothelia edmondsoni
Yao, Guangmin; Parris, Matthew R.; Kuo, W. Cedric; Pörzgen, Peter; Castillo, Brandi; Mason, Evan S.; Chinchilla, Andres; Huang, Junhao; Suzuki, Sayuri; Ross, Rylee; Akana, Ellis; Vander Schuit, Savana; Miller, Steven P.; Penner, Reinhold; Sun, Hong-Shuo; Feng, Zhong-Ping; Hull, Kenneth G.; Romo, Daniel; Fleig, Andrea; Horgen, F. David
Journal of Natural Products (2024doi
 
Elucidating the Mechanism of Metabolism of Cannabichromene by Human Cytochrome P450s
Roy, Pritam; Maturano, Jonathan; Hasdemir, Hale; Lopez, Angel; Xu, Fengyun; Hellman, Judith; Tajkhorshid, Emad; Sarlah, David; Das, Aditi
Journal of Natural Products (2024doi
 
Atorvastatin loaded lecithin-coated zein nanoparticles based thermogel for the intra-articular management of osteoarthritis: in-silico, in-vitro, and in-vivo studies
Elgendy, Heba Amin; Makky, Amna M. A.; Elakkad, Yara E.; Awad, Heba H.; Hassab, Mahmoud A. El; Younes, Nihal Farid
Journal of Pharmaceutical Investigation (2024doi
 
The screened compounds from Ligustri Lucidi Fructus using the immobilized calcium sensing receptor column exhibit osteogenic activity in vitro
Jiao, Meizhi; Shi, Xiangang; Han, Yaokun; Xu, Ru; Zhao, Shoucheng; Jia, Pu; Zheng, Xiaohui; Li, Xia; Xiao, Chaoni
Journal of Pharmaceutical and Biomedical Analysis (2024116192 doi
 
Green synthesis of bio-mediated silver nanoparticles from Persea americana peels extract and evaluation of their biological activities: In vitro and in silico insights
Ali, Mohamed Yassin; Mahmoud, AboBakr Sedek; Abdalla, Mohnad; Hamouda, Hamed I.; Aloufi, Abeer S.; Almubaddil, Norah Saud; Modafer, Yosra; Hassan, Abdel-Moniem Sadek; Eissa, Mostafa Abdel Makasoud; Zhu, Daochen
Journal of Saudi Chemical Society (2024101863 doi
 
Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches
Aljohani, Faizah S.; El-Dabea, Tarek; El-Khatib, Rafat M.; Abdou, Aly; Alzahrani, Seraj; Omar Barnawi, Ibrahim; El-Remaily, Mahmoud Abd El Aleem Ali Ali; Abu-Dief, Ahmed M.
Journal of Taibah University for Science 18 (1) (20242350087 doi
 
Computational Insight and Anticancer Effect of Cinnamic Acid-Derivative Amide Compounds
Alarcón-López, Aldo Y.; Hernández-Serda, Manuel A.; Aguirre-Vidal, Pablo; Cárdenas-Granados, Luis A.; Vázquez-Valadez, Víctor H.; Martínez-Soriano, Pablo A.; Briseño-Lugo, Paola; Velázquez-Sánchez, Ana M.; Rul-Ramírez, Elizabeth; Jiménez-Jiménez, María Luisa; Becerril-Ricco, Jared; Guevara, Alhel Adán-Ladrón de; Tinajero-Rodríguez, José Manuel; Ortiz, Elizabeth; Ángeles, Enrique
Journal of the Brazilian Chemical Society 35 (2024doi
 
2′,3′ cyclic nucleotide 3′ phosphodiesterase 1 functional isoform antagonizes HIV-1 particle assembly
Shuntao, Liang; Qin, Zhang; Fang, Wang; Shiwei, Wang; Guoli, Li; Dong, Jiang; Hui, Zeng
Life Science Alliance 7 (3) (2024e202302188 doi
 
Design, synthesis, and biochemical and computational screening of novel oxindole derivatives as inhibitors of Aurora A kinase and SARS-CoV-2 spike/host ACE2 interaction
Eni, Donatus B.; Cassel, Joel; Namba-Nzanguim, Cyril T.; Simoben, Conrad V.; Tietjen, Ian; Akunuri, Ravikumar; Salvino, Joseph M.; Ntie-Kang, Fidele
Medicinal Chemistry Research (2024doi
 
Adenine derivatives as inhibitors of the casein kinase CK1delta enzyme
Spinaci, Andrea; Lambertucci, Catia; Chang, Cui; Buccioni, Michela; Marucci, Gabriella; Cescon, Eleonora; Federico, Stephanie; Spalluto, Giampiero; Dal Ben, Diego; Volpini, Rosaria
Medicinal Chemistry Research (2024doi
 
Zirconium-based hydrophobic-MOFs as innovative electrode modifiers for flibanserin determination: Exploring the electrooxidation mechanism using a comprehensive spectroelectrochemical study
Rageh, Azza H.; Said, Mohamed I.; Abdel-aal, Fatma A. M.
Microchimica Acta 191 (5) (2024236 doi
 
A selective Fibroblast Growth Factor Receptor 1/2 PROTAC degrader with antitumor activity
Kong, Ying; Zhao, Xinyue; Wang, Zhaofu; Yuan, Siqi; Chen, Sheng; Lou, Shidi; Ma, Shichao; Li, Yunfeng; Wang, Xinghao; Ge, Yangfeng; Li, Guobin; Yang, Hongbing; Zhao, Mengxi; Li, Dandan; Zhang, Hailong; Tan, Wenfu; Wang, Juan
Molecular Cancer Therapeutics (2024doi
 
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents
Li, Huimin; Yu, Jia; Yu, Gang; Cheng, Sha; Wu, Hui; Wei, Jiaomei; You, Chang; Liu, Kun; Wang, Menghan; Meng, Xueling; Xu, Guangcan; Luo, Heng; Xu, Bixue
Molecular Diversity (2024doi
 
Rational design, synthesis, biological evaluation, and molecular modeling of novel naphthamide derivatives possessing potent, reversible, and competitive inhibitory mode of action over human monoamine oxidase
Elkamhawy, Ahmed; Oh, Jong Min; Kim, Minkyoung; El-Halaby, Lamiaa O.; Abdellattif, Magda H.; Al-Karmalawy, Ahmed A.; Kim, Hoon; Lee, Kyeong
Molecular Diversity (2024doi
 
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor
Zia, Komal; Nur-e-Alam, Mohammad; Ahmad, Aftab; Ul-Haq, Zaheer
Molecular Diversity (2024doi
 
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors
Shafiq, Muhammad; Sherwani, Zaid Anis; Mushtaq, Mamona; Nur-e-Alam, Mohammad; Ahmad, Aftab; Ul-Haq, Zaheer
Molecular Diversity (2024doi
 
Synthesis and Evaluation of [18F]AlF-NOTA-c-DVAP: A Novel PET Probe for Imaging GRP78 in Cancer
Huang, Jiawen; Bai, Lu; Shi, Dazhi; Jiang, Wenhao; Chen, Pan; Dong, Ye; Zhang, Xiaojun; Peng, Jiangling; Hou, Jinqiang; Lu, Yujing; Huang, Xiaohong; Tang, Ganghua; Huang, Shun
Molecular Pharmaceutics (2024doi
 
Quantifying Protein Shape to Elucidate Its Influence on Solution Viscosity in High-Concentration Electrolyte Solutions
Tian, Zhou; Jiang, Xuling; Chen, Zhidong; Huang, Chengnan; Qian, Feng
Molecular Pharmaceutics (2024doi
 
Prediction of Human Clearance Using In Silico Models with Reduced Bias
Lombardo, Franco; Bentzien, Jörg; Berellini, Giuliano; Muegge, Ingo
Molecular Pharmaceutics (2024doi
 
Structure-activity relationships of serotonergic 5-MeO-DMT derivatives: insights into psychoactive and thermoregulatory properties
Puigseslloses, Pol; Nadal-Gratacós, Núria; Ketsela, Gabriel; Weiss, Nicola; Berzosa, Xavier; Estrada-Tejedor, Roger; Islam, Mohammad Nazmul; Holy, Marion; Niello, Marco; Pubill, David; Camarasa, Jordi; Escubedo, Elena; Sitte, Harald H.; López-Arnau, Raúl
Molecular Psychiatry (2024doi
 
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches
Ahmad, Nadeem; Ali Khan, Salman; Sardar, Madiha; Mushtaq, Mamona; Siddiqui, Ali Raza; Munsif, Sajida; Nur-e-Alam, Mohammad; Nerukh, Dmitry; Ul-Haq, Zaheer
Molecular Simulation (20241-16 doi
 
Unique quinoline orientations shape the modified aptamer to sclerostin for enhanced binding affinity and bone anabolic potential
Gubu, Amu; Ma, Yuan; Yu, Sifan; Zhang, Huarui; Chen, Zefeng; Ni, Shuaijian; Abdullah, Razack; Xiao, Huan; Zhang, Yihao; Dai, Hong; Luo, Hang; Yu, Yuanyuan; Wang, Luyao; Jiang, Hewen; Zhang, Ning; Tian, Yuan; Li, Haitian; Lu, Aiping; Zhang, Baoting; Zhang, Ge
Molecular Therapy 35 (1) (2024doi
 
Identification and α-glucosidase inhibitory activity evaluation of two new coumarins derived from Mansonia gagei J. R. Drumm
Le, Huong Thi Thu; Hioki, Yusuke; Nguyen, Duy Vu; Le, Thi-Kim-Dung; Nguyen, Van-Kieu; Dang, Tien T.; Nguyen, Thi-Anh-Tuyet; Nguyen, Thi-Hoai-Thu; Vu, Thi-Hai-Duyen; Pham, Thi-Kim-Ngan; Kita, Masaki; Chavasiri, Warinthorn
Natural Product Research (20241-6 doi
 
Xanthine oxidase inhibitory constituents from the roots of Ampelopsis japonica
Li, Yu-Lin; Liu, Fen; Zhao, Li-Yun; Li, Han-Xiang; Jumai, Aikebaier; Xu, Zhi-Fang; Qiu, Sheng-Xiang
Natural Product Research (20241-10 doi
 
Biological evaluation of levofloxacin and its thionated derivatives: antioxidant activity, aldehyde dehydrogenase enzyme inhibition, and cytotoxicity on A549 cell line
Abumansour, Hamza; Abusara, Osama H.; Khalil, Wiam; Abul-Futouh, Hassan; Ibrahim, Ali I. M.; Harb, Mohammad K.; Abulebdah, Dina H.; Ismail, Worood H.
Naunyn-Schmiedeberg's Archives of Pharmacology (2024doi
 
Functionalized siRNA-chitosan nanoformulations promote triple-negative breast cancer cell death via blocking the miRNA-21/AKT/ERK signaling axis: in-silico and in vitro studies
Abdulmalek, Shaymaa A.; Saleh, Abdulrahman M.; Shahin, Yasmin R.; El Azab, Eman Fawzy
Naunyn-Schmiedeberg's Archives of Pharmacology (2024doi
 
Attenuation of Streptozotocin-Induced Diabetic Neuropathic Allodynia by Flavone Derivative Through Modulation of GABA-ergic Mechanisms and Endogenous Biomarkers
Altaf, Nouman; Rehman, Najeeb Ur; Karim, Nasiara; Khan, Imran; Halim, Sobia Ahsan; Alotaibi, Badriyah S.; Hamad, Rabab S.; Batiha, Gaber El-Saber; Tayyeb, Jehad Zuhair; Turkistani, Areej; Khan, Ajmal; Al-Harrasi, Ahmed
Neurochemical Research (2024doi
 
Synthesis, antimicrobial, and in silico studies of c5′-O-substituted cytidine derivatives: cinnamoylation leads to improvement of antimicrobial activity
Bhuiyan, Tahmida Sultana; Said, Mohamed A.; Bulbul, Md Z. H.; Ahmed, Sumeer; Bhat, Ajmal R.; Chalkha, Mohammed; Kawsar, Sarkar M. A.
Nucleosides, Nucleotides & Nucleic Acids (20241-39 doi
 
Genetic regions affecting the replication and pathogenicity of dengue virus type 2
Samune, Yoshihiro; Saito, Akatsuki; Sasaki, Tadahiro; Koketsu, Ritsuko; Srimark, Narinee; Phadungsombat, Juthamas; Yokoyama, Masaru; Kotani, Osamu; Sato, Hironori; Yamanaka, Atsushi; Haga, Saori; Okamoto, Toru; Kurosu, Takeshi; Nakayama, Emi E.; Shioda, Tatsuo
PLOS Neglected Tropical Diseases 18 (1) (2024e0011885 doi
 
Loxapine inhibits replication of hepatitis A virus in vitro and in vivo by targeting viral protein 2C
Matsuda, Mami; Hirai-Yuki, Asuka; Kotani, Osamu; Kataoka, Michiyo; Zheng, Xin; Yamane, Daisuke; Yokoyama, Masaru; Ishii, Koji; Muramatsu, Masamichi; Suzuki, Ryosuke
PLOS Pathogens 20 (3) (2024e1012091 doi
 
In silico and in vitro evaluation of the anti-virulence potential of patuletin, a natural methoxy flavone, against Pseudomonas aeruginosa
Metwaly, Ahmed; Saleh, Moustafa M.; Alsfouk, Aisha; Ibrahim, Ibrahim M.; Abd-Elraouf, Muhamad; Elkaeed, Eslam; Elkady, Hazem; Eissa, Ibrahim
PeerJ 12 (2024e16826 doi
 
Discovery and Biological Characterization of a Novel Mesoionic Insecticide Fenmezoditiaz
Huang, Huazhang; Dickhaut, Joachim; Weisel, Martin; Mao, Lixin; Rankl, Nancy; Takeda, Haruka; Stam, Lynn F.; Peacock, Quinn M.; Höffken, Hans Wolfgang
Pest Management Science n/a (n/a) (2024doi
 
Two point mutations N771S and K847N in the VHA-a of Phytophthora litchii confer resistance to fluopimomide
Dai, Tan; Wang, Zitong; Yang, Jikun; Yuan, Kang; Miao, Jianqiang; Liu, Xili
Pesticide Biochemistry and Physiology (2024105900 doi
 
Analysis of resistance risk and mechanism of the 14α-demethylation inhibitor ipconazole in Fusarium pseudograminearum
Li, Guixiang; Zhang, Ling; Li, Yiwen; Li, Xiong; Gao, Xuheng; Dai, Tan; Miao, Jianqiang; Liu, Xili
Pesticide Biochemistry and Physiology 199 (2024105786 doi
 
Tabersonine enhances cisplatin sensitivity by modulating Aurora kinase A and suppressing epithelial–mesenchymal transition in triple-negative breast cancer
Chen, Xi; Yan, Yuanliang; Liu, Yuanhong; Yi, Qiaoli; Xu, Zhijie
Pharmaceutical Biology 62 (1) (2024394-403 doi
 
Relative Performance of Volume of Distribution Prediction Methods for Lipophilic Drugs with Uncertainty in LogP Value
Coutinho, Ana L.; Cristofoletti, Rodrigo; Wu, Fang; Al Shoyaib, Abdullah; Dressman, Jennifer; Polli, James E.
Pharmaceutical Research (2024doi
 
Structure Based Machine Learning Prediction of Retention Times for LC Method Development of Pharmaceuticals
Fine, Jonathan; Mann, Amanda K. Peterson; Aggarwal, Pankaj
Pharmaceutical Research (2024doi
 
Estimation of the Binding Affinities of Glycogen Phosphorylase Inhibitors by Molecular Docking to Support the Treatment of Type 2 Diabetes
Vu, Thien Y.; Le, Thi Thuy Huong; Pham, Thuy Linh; Vo, Nguyen Huy Hoang; Pham, Thi Ngoc My; Pham, Minh Quan; Phung, Huong Thi Thu
Physical Chemistry Research (2024doi
 
Identification of cyclooxygenase-II inhibitory saponins from fenugreek wastes: Insights from liquid chromatography–tandem mass spectrometry metabolomics, molecular networking, and molecular docking
Khalil, Asmaa M.; Sabry, Omar M.; El-Askary, Hesham I.; El Zalabani, Soheir M.; Eltanany, Basma M.; Pont, Laura; Benavente, Fernando; Elshewy, Ahmed; Fayek, Nesrin M.
Phytochemical Analysis n/a (n/a) (2024doi
 
Globunoids A−D, undescribed bichalconoid and biflavanoids with α-glucosidase and α-amylase inhibitory activities from Knema globularia stems
Le, Thi-Kim-Dung; Hioki, Yusuke; Duong, Thuc-Huy; Kita, Masaki; Chavasiri, Warinthorn
Phytochemistry (2024114066 doi
 
Targeted isolation of sorbicilinoids from a deep-sea derived fungus with anti-neuroinflammatory activities
Wu, Jingshuai; Meng, Qinyu; Liu, Dong; Fan, Aili; Huang, Jian; Lin, Wenhan
Phytochemistry (2024113976 doi
 
Anti-plasmodial limonoids from Khaya anthotheca (Welw.) C.DC
Obbo, Christopher J. D.; Mwangi, Elizabeth M.; Kariuki, Samuel T.; Gathirwa, Jeremiah W.; Fairhurst, Kate J.; Burkhard, Anna Y.; Fidock, David A.; Sadgrove, Nicholas; Langat, Moses K.; Mas-Claret, Eduard; Mulholland, Dulcie A.
Phytochemistry Letters 61 (20241-6 doi
 
In vitro and in vivo enhancement effect of glabridin on the antibacterial activity of colistin, against multidrug resistant Escherichia coli strains
Yang, Jiaxing; Zhang, Laiying; He, Xinlian; Gou, Xupeng; Zong, Zhiyong; Luo, Youfu
Phytomedicine (2024155732 doi
 
Targeting the smooth muscle cell KEAP1-Nrf2-STING axis with pterostilbene attenuates abdominal aortic aneurysm
Zou, Jiami; Zheng, Zhihua; Ye, Weile; Jin, Mei; Yang, Pinglian; Little, Peter J.; Wang, Jiaojiao; Liu, Zhiping
Phytomedicine (2024155696 doi
 
Muscone restores anoikis sensitivity in TMZ-resistant glioblastoma cells by suppressing TOP2A via the EGFR/Integrin β1/FAK signaling pathway
Zou, Yuheng; Xu, Lanyang; Wang, Wanyu; Zhu, Xiao; Lin, Jiaqi; Li, Huazhao; Chen, Jiali; Xu, Wei; Gao, Haiqiong; Wu, Xianghui; Yin, Zhixin; Wang, Qirui
Phytomedicine (2024155714 doi
 
Asiaticoside exerts neuroprotection through targeting NLRP3 inflammasome activation in vitro and in vivo
He, Ziliang; Hu, Yeye; Zhang, Ying; Xie, Jing; Niu, Zhiqiang; Yang, Guigui; Zhang, Ji; Zhao, Zixuan; Wei, Shuai; Wu, Haifeng; Hu, Weicheng
Phytomedicine (2024155494 doi
 
Salidroside protects pulmonary artery endothelial cells against hypoxia-induced apoptosis via the AhR/NF-κB and Nrf2/HO-1 pathways
Lei, Wei; Chen, Mei-hong; Huang, Zu-feng; Chen, Xiao-ying; Wang, Jin-xia; Zheng, Jing; Zhu, Yi-zhun; Lan, Xiao-zhong; He, Yuan
Phytomedicine (2024155376 doi
 
LC/MS-Based Metabolomics Reveals Chemical Variations of Two Broccoli Varieties in Relation to Their Anticholinesterase Activity: In vitro and In silico Studies
Ibrahim, Rana M.; El-Shiekh, Riham A.; Mohamed, Osama G.; Al-Karmalawy, Ahmed A.; Tripathi, Ashootosh; Abdel-Baki, Passent M.
Plant Foods for Human Nutrition (2024doi
 
Characterization of cinnamate 4-hydroxylase (CYP73A) and p-coumaroyl 3′-hydroxylase (CYP98A) from Leucojum aestivum, a source of Amaryllidaceae alkaloids
Karimzadegan, Vahid; Koirala, Manoj; Sobhanverdi, Sajjad; Merindol, Natacha; Majhi, Bharat Bhusan; Gélinas, Sarah-Eve; Timokhin, Vitaliy I.; Ralph, John; Dastmalchi, Mehran; Desgagné-Penix, Isabel
Plant Physiology and Biochemistry (2024108612 doi
 
Accumulation of the bitter substance quercetin mediated by the overexpression of a novel seed-specific gene FtRDE2 in Tartary buckwheat
Zhao, Haixia; Wang, Lijiao; Jia, Yujie; Zhao, Jiali; Li, Chenglei; Chen, Hui; Wu, Huala; Wu, Qi
Plant Physiology and Biochemistry 207 (2024108402 doi
 
Ethyl vinyl ketone activates oxidative and calcium burst and CML8-ACA8 participates in calcium recovery in Arabidopsis leaves
Gong, Junqing; Guo, Zhujuan; Wang, Zhaoyuan; Jiao, Chunyang; Yao, Lijuan; Shen, Yingbai
Plant Physiology and Biochemistry 206 (2024108240 doi
 
Furan-based chalcone protects β-cell damage and improves glucose uptake in alloxan-induced zebrafish diabetic model via influencing Peroxisome Proliferator-Activated Receptor Agonists (PPAR-γ) signaling
Ranjan Nayak, S. P. Ramya; Haridevamuthu, B.; Murugan, Raghul; Dhivya, L. S.; Venkatesan, S.; Almutairi, Mikhlid H.; Almutairi, Bader O.; Kathiravan, M. K.; Namasivayam, S. Karthick Raja; Arockiaraj, Jesu
Process Biochemistry (2024doi
 
The catalytic domain of free or ligand bound histone deacetylase 4 occurs in solution predominantly in closed conformation
Schweipert, Markus; Nehls, Thomas; Frühauf, Anton; Debarnot, Cecilé; Kumar, Adarsh; Knapp, Stefan; Lermyte, Frederik; Meyer-Almes, Franz-Josef
Protein Science 33 (3) (2024e4917 doi
 
Synthesis of hydrazone-based polyhydroquinoline derivatives – antibacterial activities, α-glucosidase inhibitory capability, and DFT study
Ismail, Muhammad; Ahmad, Rashid; Halim, Sobia Ahsan; Khan, Adnan Ali; Ullah, Saeed; Latif, Abdul; Ahmad, Manzoor; Khan, Ajmal; Ozdemir, Fethi Ahmet; Khalid, Asaad; Al-Harrasi, Ahmed; Ali, Mumtaz
RSC Advances 14 (16) (202410978-10994 doi
 
Antiviral activity of sulphated specialized metabolites from sea urchin Clypeaster humilis: in vitro and in silico studies
Abdelkarem, Fahd M.; Assaf, Hamdy K.; Mostafa, Yaser A.; Mahdy, Aldoushy; Hussein, Modather F.; Ross, Samir A.; Mohamed, Nesma M.
RSC Advances 14 (20) (202414185-14193 doi
 
Exploring Cassia mimosoïdes as a promising natural source of steroids with potent anti-cancer, urease inhibition, and antimicrobial properties
Kepdieu Tchebou, Robert Viani; Farooq, Umar; Teponno, Rémy Bertrand; Wani, Tanveer A.; Tapondjou, Léon Azefack; Rasool, Azhar; Sarwar, Rizwana; Khushal, Aneela; Bukhari, Syed Majid; Zargar, Seema; Xu, Hong-Guang; Khan, Sara
RSC Advances 14 (13) (20249159-9168 doi
 
New pyrazolylindolin-2-one based coumarin derivatives as anti-melanoma agents: design, synthesis, dual BRAFV600E/VEGFR-2 inhibition, and computational studies
Sabt, Ahmed; Khedr, Mohammed A.; Eldehna, Wagdy M.; Elshamy, Abdelsamed I.; Abdelhameed, Mohamed F.; Allam, Rasha M.; Batran, Rasha Z.
RSC Advances 14 (9) (20245907-5925 doi
 
Ligand based pharmacophore modelling and integrated computational approaches in the quest for small molecule inhibitors against hCA IX
Saravanan, Venkatesan; Chagaleti, Bharath Kumar; Packiapalavesam, Shakthi Devi; Kathiravan, Muthukumaradoss
RSC Advances 14 (5) (20243346-3358 doi
 
New pyrazolo[3,4-d]pyrimidine derivatives as EGFR-TK inhibitors: design, green synthesis, potential anti-proliferative activity and P-glycoprotein inhibition
Hassaballah, Aya I.; AboulMagd, Asmaa M.; Hemdan, Magdy M.; Hekal, Mohamed H.; El-Sayed, Amira A.; Farag, Paula S.
RSC Advances 14 (3) (20241995-2015 doi
 
ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction
Huang, Jiahui; Osthushenrich, Tanja; MacNamara, Aidan; Mälarstig, Anders; Brocchetti, Silvia; Bradberry, Samuel; Scarabottolo, Lia; Ferrada, Evandro; Sosnin, Sergey; Digles, Daniela; Superti-Furga, Giulio; Ecker, Gerhard F.
RSC Advances 14 (19) (202413083-13094 doi
 
Novel sulfonamide derivatives as multitarget antidiabetic agents: design, synthesis, and biological evaluation
Ayoup, Mohammed Salah; Khaled, Nourhan; Abdel-Hamid, Hamida; Ghareeb, Doaa A.; Nasr, Samah A.; Omer, Ahmed; Sonousi, Amr; Kassab, Asmaa E.; Eltaweil, Abdelazeem S.
RSC Advances 14 (11) (20247664-7675 doi
 
Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents
Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz
RSC Medicinal Chemistry (2024doi
 
Discovery of dibenzylbutane lignan LCA derivatives as potent anti-inflammatory agents
Wang, Zhen; Zhang, Juan; Gai, Conghao; Wang, Jing; Zhuo, Xiaobin; Song, Yan; Zou, Yan; Zhang, Peichao; Hou, Gui-Ge; Meng, Qingguo; Zhao, Qingjie; Chai, Xiaoyun
RSC Medicinal Chemistry (2024doi
 
Structure-based virtual screening of unbiased and RNA-focused libraries to identify new ligands for the HCV IRES model system
Kallert, Elisabeth; Almena Rodriguez, Laura; Husmann, Jan-Åke; Blatt, Kathrin; Kersten, Christian
RSC Medicinal Chemistry (2024doi
 
Design, synthesis and biological evaluation of novel morpholinopyrimidine-5-carbonitrile derivatives as dual PI3K/mTOR inhibitors
Rady, Ghada S.; El Deeb, Moshira A.; Sarg, Marwa T. M.; Taher, Azza T.; Helwa, Amira A.
RSC Medicinal Chemistry (2024doi
 
2,3-Dihydroquinazolin-4(1H)-ones and Quinazolin-4(3H)-ones as Broad-Spectrum Cytotoxic Agents and Impact on Tubulin Polymerisation
O'Brien, Nicholas; Gilbert, Jayne; McCluskey, Adam; Sakoff, Jennette
RSC Medicinal Chemistry (2024doi
 
Amine-containing Donepezil Analogues as Potent Acetylcholinesterase Inhibitors with Increased Polarity
Kaltbeitzel, Jonas; Kersten, Christian; Wich, Peter R.
RSC Medicinal Chemistry (2024doi
 
Ionic liquid strategy for chitosan production from chitin and molecular insights
Dinh, V. A. N.; Khokarale, Santosh Govind; May, Pedro Ojeda; Sparrman, Tobias; Irgum, Knut; Mikkola, Jyri-Pekka
RSC Sustainability (2024doi
 
GSTP alleviates acute lung injury by S-glutathionylation of KEAP1 and subsequent activation of NRF2 pathway
Sun, Xiaolin; Guo, Chaorui; Huang, Chunyan; Lv, Ning; Chen, Huili; Huang, Haoyan; Zhao, Yulin; Sun, Shanliang; Zhao, Di; Tian, Jingwei; Chen, Xijing; Zhang, Yongjie
Redox Biology 71 (2024103116 doi
 
Enhancing nematicidal effect of prodigiosin via micro-encapsulation using chitosan as a novel carrier substance
Nguyen, Thi Hanh; Wang, San-Lang; Phan, Tu Quy; Nguyen, Thi Huyen; Nguyen, Anh Dzung; Nguyen, Van Bon
Research on Chemical Intermediates (2024doi
 
Design and synthesis of novel hybrids incorporating thiadiazole or thiazole-naphthalene: Anticancer assessment and molecular docking study
Al-Humaidi, Jehan Y.; Albedair, Lamia A.; Farag, Basant; Zaki, Magdi E. A.; Mukhrish, Yousef E.; Gomha, Sobhi M.
Results in Chemistry (2024101475 doi
 
Cyanauric cloride as a key precursor and a core component for Three-Armed Triazolopyrimidines: Recent finding about SARs and docking analyses
Badrey, Mohamed G.; Gomha, Sobhi M.; Zaki, Magdi E. A.; Farag, Basant; El-Reedy, Ahmed A. M.
Results in Chemistry (2024101337 doi
 
N-Adamantanyl-2-(2-(phenyl)hydrazone)-3-oxobutanamides endowed with dual inhibitors of urease and α-glucosidase: Design, synthesis, and computational studies
Manan, Abdul; Tariq, Hafiza Zara; Ejaz, Syeda Abida; Saeed, Aamer; Ahmed, Aftab; Ahmed, Atteeque; Wani, Tanveer A.; Saleem, Muhammad; Hussain, Jabir; Shabir, Ghulam; El-Seedi, Hesham
Results in Chemistry 7 (2024101399 doi
 
Design and synthesis of guaiacol-based fibrate derivatives with potential hypolipidemic and liver protective actions
Zhang, Yan; Ding, Ling; Xie, Yundong; He, Shipeng
Results in Chemistry 7 (2024101400 doi
 
Synthesis of Myrtucommulone D: A Selective Inhibitor of Tyrosyl-DNA Phosphodiesterase 2 Promoting Drug Resistance Reversal in Lung Cancer Cells
Zhang, Yu; Xiao, Long-Gao; Peng, Xing; Yang, Hao; Wang, Zhen
Revista Brasileira de Farmacognosia (2024doi
 
Design, Synthesis, and Biological Evaluation of a New Series of 2,4-Position Modified Pyrimidine Derivatives
Chen, L.; Yao, Z. D.; Chen, Y.; Zhao, L.
Russian Journal of Bioorganic Chemistry 50 (2) (2024604-616 doi
 
Synthesis and Evaluation of Antibacterial Properties of 1,2,3-Triazole Sulfonamide Derivatives
Kong, J. Y.; Zhang, X.; Xuan, G. S.
Russian Journal of Bioorganic Chemistry 50 (2) (2024328-344 doi
 
Novel Bipyrazole Targeting Dual CDK-2 and VEGFR-2 Kinases: Synthesis, Anticancer Evaluation, and In Silico Studies
Nossier, E. S.; Khalifa, N. M.; Fahmy, H. H.; Ismail, M. M. F.; El-Sahrawy, H. M.; Ali, M. M.
Russian Journal of Bioorganic Chemistry 50 (1) (2024227-238 doi
 
Design, Synthesis, and Molecular Docking of a Novel Pyrimidine Terminal Alkyne Antitumor Agent
Fan, Tingting; Jin, Feng
Russian Journal of Bioorganic Chemistry 49 (1) (2024S119-S131 doi
 
Advancing liposome technology for innovative strategies against malaria
Miatmoko, Andang; Octavia, Rifda Tarimi; Araki, Tamasa; Annoura, Takeshi; Sari, Retno
Saudi Pharmaceutical Journal 32 (6) (2024102085 doi
 
Hepatic glycogenesis antagonizes lipogenesis by blocking S1P via UDPG
Chen, Jie; Zhou, Yabo; Liu, Zhuohang; Lu, Yan; Jiang, Yishen; Cao, Kexin; Zhou, Nannan; Wang, Dianheng; Zhang, Chaoqi; Zhou, Ning; Shi, Keqing; Zhang, Lu; Zhou, Li; Wang, Zhenfeng; Zhang, Huafeng; Tang, Ke; Ma, Jingwei; Lv, Jiadi; Huang, Bo
Science 383 (6684) (2024eadi3332 doi
 
Hemin blocks TIGIT/PVR interaction and induces ferroptosis to elicit synergistic effects of cancer immunotherapy
Zhou, Xiaowen; Li, Yang; Zhang, Xiangrui; Li, Beibei; Jin, Shengzhe; Wu, Menghan; Zhou, Xiuman; Dong, Qingyu; Du, Jiangfeng; Zhai, Wenjie; Wu, Yahong; Qiu, Lu; Li, Guodong; Qi, Yuanming; Zhao, Wenshan; Gao, Yanfeng
Science China Life Sciences (2024doi
 
Comprehensively assessing priority odorants emitted from swine slurry combining nontarget screening with olfactory threshold prediction
Cheng, Yuan; Chen, Tongbin; Zheng, Guodi; Yang, Junxing; Yu, Bao; Ma, Chuang
Science of The Total Environment 917 (2024170428 doi
 
Insights into PFAS environmental fate through computational chemistry: A review
de Souza, Bruno Bezerra; Meegoda, Jay
Science of The Total Environment (2024171738 doi
 
Short-term exposure to environmental levels of nicotine and cotinine impairs visual motor response in zebrafish larvae through a similar mode of action: Exploring the potential role of zebrafish α7 nAChR
Bellot, Marina; Manen, Leticia; Prats, Eva; Bedrossiantz, Juliette; Barata, Carlos; Gómez-Canela, Cristian; Antolin, Albert A.; Raldúa, Demetrio
Science of The Total Environment 912 (2024169301 doi
 
Novel evidence on iodoacetic acid-induced immune protein functional and conformational changes: Focusing on cellular and molecular aspects
Guo, Shuqi; He, Falin; Hu, Shaoyang; Zong, Wansong; Liu, Rutao
Science of The Total Environment 912 (2024169359 doi
 
PPARβ/δ-ANGPTL4 axis mediates the promotion of mono-2-ethylhexyl phthalic acid on MYCN-amplified neuroblastoma development
Liu, Yiyun; Hamid, Naima; Manzoor, Rakia; Zhang, Bao-Fu; Liao, Yan-Ling; Wang, Jin-Xia; Pei, De-Sheng
Science of The Total Environment 912 (2024168949 doi
 
Environmentally realistic dose of tire-derived metabolite 6PPD-Q exposure causes intestinal jejunum and ileum damage in mice via cannabinoid receptor-activated inflammation
Yang, Yan; Sun, Nan; Lv, Jia; Chen, Haojia; Wang, Hongqian; Xu, Jingjing; Hu, Jiayue; Tao, Lin; Fang, Mingliang; Huang, Yichao
Science of The Total Environment (2024170679 doi
 
Unraveling fiscalin derivatives' interactions with P-glycoprotein: a computational study
Veiga-Matos, Jéssica; dos Santos, Daniel J. V. A.; Sousa, Emília; Morales, Ana; Prieto, Marta; Remião, Fernando; Silva, Renata
Scientific Letters 1 (Sup 1) (2024doi
 
γ-Glutamyl transpeptidase activatable probe for fluorescence-assisted guiding surgery and imaging of human tumors via spraying
Gui, Lijuan; Li, Weiqing; Pan, Yanping; Zhao, Junyuan; Kong, Xiangkai; Liu, Ji; Zuo, Kaixuan; Yan, Jun; Ling, Yong; Ling, Changchun; Li, Ruixi; Yuan, Zhenwei
Sensors and Actuators B: Chemical 398 (2024134718 doi
 
Unraveling the antiviral activity of Stachytarpheta cayennensis against SARS-CoV-2 variants using in vitro and molecular docking analysis
Alvarenga, Nelson; Olmedo, Dionisio A.; González-Maldonado, Pamela; Soto-Rifo, Ricardo; Valiente-Echeverría, Fernando; Langjahr, Patricia; Sotelo, Pablo H.
South African Journal of Botany 169 (2024567-575 doi
 
Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations
Mutahir, Sadaf; Khan, Muhammad Asim; Asif, Iqra; Mutahir, Zeeshan; Almehizia, Abdulrahman A.; Tariq, Muhammad Atif
Structural Chemistry (2024doi
 
Interaction modes of human orexin 2 receptor with selective and nonselective antagonists studied by NMR spectroscopy
Imamura, Kayo; Akagi, Ken-Ichi; Miyanoiri, Yohei; Tsujimoto, Hirokazu; Hirokawa, Takatsugu; Ashida, Hideo; Murakami, Kaori; Inoue, Asuka; Suno, Ryoji; Ikegami, Takahisa; Sekiyama, Naotaka; Iwata, So; Kobayashi, Takuya; Tochio, Hidehito
Structure (2024doi
 
Effects of ginkgo flavone aglycone on atherosclerosis based on network pharmacology, molecular docking, and in vitro experiments
Zhou, Miao; Li, Rui; Li, Qin; Huang, Yan-Li; Liu, Shi-Jing; Chen, Ji-Yu; He, Yan
TMR Modern Herbal Medicine 7 (20247–12 doi
 
An efficient and universal In silico screening strategy for acquisition of high-affinity Aptamer and its application in analytical utility
Wang, Qionglin; Guo, Pengbo; Cheng, Weyland; Liu, Yuchun; Zhang, Yaodong; Huo, Peng; Feng, Shubin; Zhang, Wancun
Talanta 269 (2024125535 doi
 
Novel benzophenones cavephenones A and B from cave-derived Aspergillus fumigatus GZWMJZ-152
Liu, Wen; Xu, Yanchao; Wu, Dan; He, Wenwen; Zuo, Mingxing; Fu, Peng; Zhu, Weiming; Wang, Liping
Tetrahedron (2024133946 doi
 
Peptide derived from RAGE efficiently improves oocyte development through attenuating oxidative stress in oocytes of mice with polycystic ovary syndrome
Hou, Xiaojing; Ling, Zhonghui; Guo, Yaping; Su, Yan; Wang, Hanbin; Li, Hang; Lu, Yuxia; Chen, Xiaojiao; Ji, Chenbo; Shen, Rong
The FASEB Journal 38 (5) (2024e23553 doi
 
Miconazole and phenothiazine hinder the quorum sensing regulated virulence in Pseudomonas aeruginosa
Gad, Amany I.; El-Ganiny, Amira M.; Eissa, Ahmed G.; Noureldin, Nada A.; Nazeih, Shaimaa I.
The Journal of Antibiotics (2024doi
 
Structural and Functional Characterization of a Fish Type I Subgroup d IFN Reveals Its Binding to Receptors
Guan, Yanyun; Chen, Jingjie; Guan, Hongxin; Chen, Tao-Tao; Teng, Yan; Wei, Zuyun; Li, Zekai; Ouyang, Songying; Chen, Xinhua
The Journal of Immunology (2024ji2300651 doi
 
Origin of the Conformational Stability of Dirhodium(II) Tetrakis[N-phthaloyl-(S)-tert-leucinate] and Its Halogenated Derivatives
Hayashi, Nobuyuki; Ujihara, Tomomi; Anada, Masahiro
The Journal of Physical Chemistry A (2024doi
 
Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations
Handa, Yuma; Okuwaki, Koji; Kawashima, Yusuke; Hatada, Ryo; Mochizuki, Yuji; Komeiji, Yuto; Tanaka, Shigenori; Furuishi, Takayuki; Yonemochi, Etsuo; Honma, Teruki; Fukuzawa, Kaori
The Journal of Physical Chemistry B (2024doi
 
Dissecting the Interaction Fingerprints and Binding Affinity of BYL719 Analogs Targeting PI3Kα
Dehghani-Ghahnaviyeh, Sepehr; Soylu, Cihan; Furet, Pascal; Velez-Vega, Camilo
The Journal of Physical Chemistry B (2024doi
 
Computational Screening for mAb Colloidal Stability with Coarse-Grained, Molecular-Scale Simulations
Janke, J. Joel; Starr, Charles G.; Kingsbury, Jonathan S.; Furtmann, Norbert; Roberts, Christopher J.; Calero-Rubio, Cesar
The Journal of Physical Chemistry B (2024doi
 
Discovery of a novel androgen receptor antagonist, MEL-6, with stereoselective activity and optimization of its metabolic stability
Helsen, Christine; Karypidou, Konstantina; Thomas, Joice; De Leger, Wout; Nguyen, Tien; Joniau, Steven; Voet, Arnout; Dehaen, Wim; Claessens, Frank
The Journal of Steroid Biochemistry and Molecular Biology (2024106476 doi
 
Investigation of Some Plant Stilbenoids and their Fragments for the Identification of Inhibitors of SARS-CoV-2 Viral Spike/ACE2 Protein Binding
Namba-Nzanguim, Cyril T.; Simoben, Conrad V.; Bekono, Boris D.; Tietjen, Ian; Cassel, Joel; Salvino, Joseph M.; Montaner, Luis J.; Davis, Rohan A.; Ntie-Kang, Fidele
The Microbe (2024100059 doi
 
Metabolic profiling and anti-inflammatory verification in the ethnic herbal medicine Trachelospermi Caulis et Folium
Huang, Zi-Hong; Lai, Chun-Hua; Wang, Bang-Yong; Luo, Bin-Sheng; Kennelly, Edward James; Tan, Qin-Gang
Traditional Medicine Research 9 (202425–30 doi
 
Anti-osteoporosis effects and underpinning mechanisms of food-derived bioactive peptides: A review
Zhang, Yan; Zheng, Zhaojun; Liu, Yuanfa
Trends in Food Science & Technology (2024104431 doi
 
Facile synthesis and grafting of N2O2-Cu(II) Schiff base complex onto graphene oxide surface: Aspects of its antimicrobial, anticancer, antiCOVID-19 and photodegradation of methylene blue
Abdel-Rahman, Laila H.; Shehata, Mohamed R.; Ahmed, Ebtehal Abdel-Hameed; Mohammed, Khaled M. H.; Nafady, Ayman
Vietnam Journal of Chemistry 62 (2) (2024178-194 doi
 
Identification of several African swine fever virus replication inhibitors by screening of a library of FDA-approved drugs
Li, Tingting; Zheng, Jun; Huang, Tao; Wang, Xiao; Li, Jiangnan; Jin, Feng; Wei, Wenjuan; Chen, Xin; Liu, Chuanxia; Bao, Miaofei; Zhao, Gaihong; Huang, Li; Zhao, Dongming; Chen, Jianxin; Bu, Zhigao; Weng, Changjiang
Virology (2024110014 doi
 
Effect-Directed Analysis of Androgenic Compounds from Sewage Sludges in China
Xiang, Tongtong; Shi, Chunzhen; Guo, Yunhe; Zhang, Jie; Min, Weicui; Sun, Jiazheng; Liu, Jifu; Yan, Xiliang; Liu, Yanna; Yao, Linlin; Mao, Yuxiang; Yang, Xiaoxi; Shi, Jianbo; Yan, Bing; Qu, Guangbo; Jiang, Guibin
Water Research (2024121652 doi
 
Aging effects of titanium dioxide on Cu toxicity to Daphnia magna: Exploring molecular docking and significance of surface properties
Li, Yao; Fan, Wenhong; Yang, Xiaolong; Liu, Shu; Wang, Ying; Wang, Wen-Xiong
Water Research (2024121377 doi
 
Homology modeling and molecular docking study of metabotropic glutamate receptor 5 variant F: an attempt to develop drugs for treating CNS diseases
Ahmad, Nasir; Khan, Khalid; Rashid, Haroon ur; Khan, Sher Wali; Umar, Muhammad Naveed; Gulfam, Naila; Zahoor, Muhammad; Ullah, Riaz; Ali, Essam A.
Zeitschrift für Physikalische Chemie (2024doi
 
Blasco, Benjamin; Jang, Soojin; Terauchi, Hiroki; Kobayashi, Naoki; Suzuki, Shuichi; Akao, Yuichiro; Ochida, Atsuko; Morishita, Nao; Takagi, Terufumi; Nagamiya, Hiroyuki; Suzuki, Yamato; Watanabe, Toshiaki; Lee, Hyunjung; Lee, Sol; Shum, David; Cho, Ahreum; Koh, Dahae; Park, Soonju; Lee, Honggun; Kim, Kideok; Ropponen, Henni-Karoliina; Augusto da Costa, Renata Maria; Dunn, Steven; Ghosh, Sunil; Sjö, Peter; Piddock, Laura J. V.
eBioMedicine 102 (2024doi
 
A Human Monoclonal Antibody Neutralizes SARS-CoV-2 Omicron Variants by Targeting the Upstream Region of Spike Protein HR2 Motif
Su, Hang; Zhang, Jun; Yi, Zhenfei; Khan, Sajid; Peng, Mian; Ye, Liang; Bao, Alan; Zhang, Han; Suo, Guangli; Li, Qian; Zheng, Housheng; Wu, Dandan; Kipps, Thomas J.; Wang, Lanfeng; Lin, Zhenghong; Zhang, Suping
hLife (2024doi
 
Photoaffinity probe-based antimalarial target identification of artemisinin in the intraerythrocytic developmental cycle of Plasmodium falciparum
Gao, Peng; Wang, Jianyou; Qiu, Chong; Zhang, Huimin; Wang, Chen; Zhang, Ying; Sun, Peng; Chen, Honglin; Wong, Yin Kwan; Chen, Jiayun; Zhang, Junzhe; Tang, Huan; Shi, Qiaoli; Zhu, Yongping; Shen, Shengnan; Han, Guang; Xu, Chengchao; Dai, Lingyun; Wang, Jigang
iMeta n/a (n/a) (2024e176 doi
 
Exploring molecular determinants and pharmacokinetic properties of IgG1-scFv bispecific antibodies
Aertker, Kristina M. J.; Pilvankar, Minu Ravindra; Prass, Tobias M.; Blech, Michaela; Higel, Fabian; Kasturirangan, Srinath
mAbs 16 (1) (20242318817 doi
 
Impact of antibody architecture and paratope valency on effector functions of bispecific NKp30 x EGFR natural killer cell engagers
Boje, Ammelie Svea; Pekar, Lukas; Koep, Katharina; Lipinski, Britta; Rabinovich, Brian; Evers, Andreas; Gehlert, Carina Lynn; Krohn, Steffen; Xiao, Yanping; Krah, Simon; Zaynagetdinov, Rinat; Toleikis, Lars; Poetzsch, Sven; Peipp, Matthias; Zielonka, Stefan; Klausz, Katja
mAbs 16 (1) (20242315640 doi
 
Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG1 antibody
Dai, Jing; Izadi, Saeed; Zarzar, Jonathan; Wu, Patrick; Oh, Angela; Carter, Paul J.
mAbs 16 (1) (20242304282 doi
 
Engineering hydrophobicity and manufacturability for optimized biparatopic antibody–drug conjugates targeting c-MET
Evers, Andreas; Krah, Simon; Demir, Deniz; Gaa, Ramona; Elter, Desislava; Schroeter, Christian; Zielonka, Stefan; Rasche, Nicolas; Dotterweich, Julia; Knuehl, Christine; Doerner, Achim
mAbs 16 (1) (20242302386 doi
 
Predicting deamidation and isomerization sites in therapeutic antibodies using structure-based in silico approaches
Hoffmann, David; Bauer, Joschka; Kossner, Markus; Henry, Andrew; Karow-Zwick, Anne R.; Licari, Giuseppe
mAbs 16 (1) (20242333436 doi
 
Reduction of monoclonal antibody viscosity using interpretable machine learning
Makowski, Emily K.; Chen, Hsin-Ting; Wang, Tiexin; Wu, Lina; Huang, Jie; Mock, Marissa; Underhill, Patrick; Pelegri-O’Day, Emma; Maglalang, Erick; Winters, Dwight; Tessier, Peter M.
mAbs 16 (1) (20242303781 doi
 
CC-96673 (BMS-986358), an affinity-tuned anti-CD47 and CD20 bispecific antibody with fully functional fc, selectively targets and depletes non-Hodgkin’s lymphoma
Zhu, Dan; Hadjivassiliou, Haralambos; Jennings, Catherine; Mikolon, David; Ammirante, Massimo; Acharya, Sharmistha; Lloyd, Jon; Abbasian, Mahan; Narla, Rama Krishna; Piccotti, Joseph R.; Stamp, Katie; Cho, Ho; Hariharan, Kandasamy
mAbs 16 (1) (20242310248 doi
 
Self-assembled peptide-dye nanostructures for in vivo tumor imaging and photodynamic toxicity
Borum, Raina M.; Retout, Maurice; Creyer, Matthew N.; Chang, Yu-Ci; Gregorio, Karlo; Jokerst, Jesse V.
npj Imaging 2 (1) (20244 doi
 
A macrocyclic kinase inhibitor overcomes triple resistant mutations in EGFR-positive lung cancer
Suzuki, Mai; Uchibori, Ken; Oh-hara, Tomoko; Nomura, Yumi; Suzuki, Ryusei; Takemoto, Ai; Araki, Mitsugu; Matsumoto, Shigeyuki; Sagae, Yukari; Kukimoto-Niino, Mutsuko; Kawase, Yusuke; Shirouzu, Mikako; Okuno, Yasushi; Nishio, Makoto; Fujita, Naoya; Katayama, Ryohei
npj Precision Oncology 8 (1) (202446 doi
 
Identification of Novel Antimicrobial Compounds Targeting Mycobacterium tuberculosis S-Adenosyl-L-Homocysteine Hydrolase Using Dual Hierarchical In Silico Structure-Based Drug Screening
Ito, Hazuki; Monobe, Kohei; Okubo, Saya; Aoki, Shunsuke
Molecules 29 (6) (2024doi
 
Recent Advances in Practical Quantum Mechanics and M ixed-QM / MM -Driven X-Ray Crystallography and Cryogenic Electron Microscopy ( Cryo-EM ) and Their Impact on Structure-Based Drug Discovery
Borbulevych, Oleg; Westerhoff, Lance M.
Computational Drug Discovery (2024157-182 doi
 
Cambridge Structural Database ( CSD ) – Drug Discovery Through Data Mining & Knowledge-Based Tools
Stanzione, Francesca; Chikhale, Rupesh; Friggeri, Laura
Computational Drug Discovery (2024419-440 doi
 
Reliable EACN Determination for Dead and Live Crude in Microemulsion Systems
Yoga, H. F.; Gasimli, N. R.; Johns, R. T.
International Petroleum Technology Conference (2024D021S059R003 doi
 
A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules
Fantacuzzi, Marialuigia; Paciotti, Roberto; Agamennone, Mariangela
Pharmaceuticals 17 (3) (2024doi
 
An In Silico Investigation of the Molecular Interactions between Volatile Anesthetics and Actin
Truglia, Barbara; Carbone, Nicola; Ghadre, Ibrahim; Vallero, Sara; Zito, Marinella; Zizzi, Eric A.; Deriu, Marco A.; Tuszynski, J. A.
Pharmaceuticals 17 (1) (2024doi
 
Gollop–Wolfgang Complex Is Associated with a Monoallelic Variation in WNT11
Odrzywolski, Adrian; Tüysüz, Beyhan; Debeer, Philippe; Souche, Erika; Voet, Arnout; Dimitrov, Boyan; Krzesińska, Paulina; Vermeesch, Joris R.; Tylzanowski, Przemko
Genes 15 (1) (2024doi
 
Benzimidazole-Based Derivatives as Apoptotic Antiproliferative Agents: Design, Synthesis, Docking, and Mechanistic Studies
Youssif, Bahaa G. M.; Morcoss, Martha M.; Bräse, Stefan; Abdel-Aziz, Mohamed; Abdel-Rahman, Hamdy M.; Abou El-Ella, Dalal A.; Abdelhafez, El Shimaa M. N.
Molecules 29 (2) (2024doi
 
Protein–Ligand Binding and Structural Modelling Studies of Pheromone-Binding Protein-like Sol g 2.1 from Solenopsis geminata Fire Ant Venom
Nonkhwao, Siriporn; Plettner, Erika; Daduang, Sakda
Molecules 29 (5) (2024doi
 
Virtual Screening of Peptide Libraries: The Search for Peptide-Based Therapeutics Using Computational Tools
Vincenzi, Marian; Mercurio, Flavia A.; Leone, Marilisa
International Journal of Molecular Sciences 25 (3) (2024doi
 
Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations
Liu, Yulan; Xu, Yunong; Xu, Yinuo; Zhao, Zhihao; Cheng, Gui-Juan; Ren, Ruobing; Chiang, Ying-Chih
International Journal of Molecular Sciences 25 (7) (2024doi
 
Advances in the Application of In Silico ADMET Models – An Industry Perspective
Wang, Wenyi; Melnikov, Fjodor; Napoli, Joe; Desai, Prashant
Computational Drug Discovery (2024495-535 doi
 
Synergistic Biomedical Potential and Molecular Docking Analyses of Coumarin–Triazole Hybrids as Tyrosinase Inhibitors: Design, Synthesis, In Vitro Profiling, and In Silico Studies
Kausar, Rukhsana; Zahoor, Ameer F.; Tabassum, Hina; Kamal, Shagufta; Ahmad Bhat, Mashooq
Pharmaceuticals 17 (4) (2024doi
 
Recent Advances in the Discovery of SIRT1/2 Inhibitors via Computational Methods: A Perspective
Scarano, Naomi; Brullo, Chiara; Musumeci, Francesca; Millo, Enrico; Bruzzone, Santina; Schenone, Silvia; Cichero, Elena
Pharmaceuticals 17 (5) (2024doi
 
Structural Investigations on 2-Amidobenzimidazole Derivatives as New Inhibitors of Protein Kinase CK1 Delta
Calenda, Sara; Catarzi, Daniela; Varano, Flavia; Vigiani, Erica; Volpini, Rosaria; Lambertucci, Catia; Spinaci, Andrea; Trevisan, Letizia; Grieco, Ilenia; Federico, Stephanie; Spalluto, Giampiero; Novello, Gianluca; Salmaso, Veronica; Moro, Stefano; Colotta, Vittoria
Pharmaceuticals 17 (4) (2024doi
 
Applications of Big Data and AI-Driven Technologies in CADD (Computer-Aided Drug Design)
Gore, Mohini; Jagtap, Umesh B.; Seo, Seongmin; Lee, Jai Woo
Computational Drug Discovery and Design Springer US (2024295-305 doi
 
Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay
Ilieva, Sonia; Bozova, Nadezhda; Rangelov, Miroslav; Todorova, Nadezhda; Vasilev, Aleksey; Cheshmedzhieva, Diana
Molecules 29 (1) (2024doi
 
Protection Activity of 1,4-Naphthoquinones in Rotenone-Induced Models of Neurotoxicity
Agafonova, Irina; Chingizova, Ekaterina; Chaikina, Elena; Menchinskaya, Ekaterina; Kozlovskiy, Sergey; Likhatskaya, Galina; Sabutski, Yuri; Polonik, Sergey; Aminin, Dmitry; Pislyagin, Evgeny
Marine Drugs 22 (2) (2024doi
 
In Silico Analysis of USP7 Inhibitors Based on Building QSAR Models and Fragment Design for Screening Marine Compound Libraries
Tan, Huiting; Li, Chenying; Lai, Tianli; Luo, Lianxiang
Marine Drugs 22 (1) (2024doi
 
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations
Bansal, Nupur; Wang, Ye; Sciabola, Simone
Molecules 29 (4) (2024doi
 
Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules
Gupta, Mayuri; Feng, Jun; Bhisetti, Govinda
Molecules 29 (6) (2024doi
 
The Effect of a Tribulus-Based Formulation in Alleviating Cholinergic System Impairment and Scopolamine-Induced Memory Loss in Zebrafish (Danio rerio): Insights from Molecular Docking and In Vitro/In Vivo Approaches
Bouabdallah, Salwa; Brinza, Ion; Boiangiu, Razvan S.; Ibrahim, Mona H.; Honceriu, Iasmina; Al-Maktoum, Amna; Cioanca, Oana; Hancianu, Monica; Amin, Amr; Ben-Attia, Mossadok; Hritcu, Lucian
Pharmaceuticals 17 (2) (2024doi
 
Cyclobutanone Inhibitors of Diaminopimelate Desuccinylase (DapE) as Potential New Antibiotics
Habeeb Mohammad, Thahani S.; Kelley, Emma H.; Reidl, Cory T.; Konczak, Katherine; Beulke, Megan; Javier, Janielle; Olsen, Kenneth W.; Becker, Daniel P.
International Journal of Molecular Sciences 25 (2) (2024doi
 
Arnicolide C Suppresses Tumor Progression by Targeting 14-3-3theta in Breast Cancer
Liu, Zhengrui; Lyu, Xiaodan; Chen, Jiaxu; Zhang, Benteng; Xie, Siman; Yuan, Yan; Sun, Li; Yuan, Shengtao; Yu, Hong; Ding, Jian; Yang, Mei
Pharmaceuticals 17 (2) (2024doi
 
Bio-Guided Assay of Ephedra foeminea Forssk Extracts and Anticancer Activities: In Vivo, In Vitro, and In Silico Evaluations
Nazeam, Jilan A.; Boshra, Sylvia A.; Mohammed, Esraa Z.; El Gizawy, Heba A.
Molecules 29 (1) (2024doi
 
Identification of SARS-CoV-2 Main Protease Inhibitors Using Chemical Similarity Analysis Combined with Machine Learning
Juárez-Mercado, Karina E.; Gómez-Hernández, Milton A.; Salinas-Trujano, Juana; Córdova-Bahena, Luis; Espitia, Clara; Pérez-Tapia, Sonia M.; Medina-Franco, José L.; Velasco-Velázquez, Marco A.
Pharmaceuticals 17 (2) (2024doi
 
Nanostructure Lipid Carrier of Curcumin Co-Delivered with Linalool and Geraniol Monoterpenes as Acetylcholinesterase Inhibitor of Culex pipiens
Radwan, Ibrahim T.; Ghazawy, Nirvina A.; Alkhaibari, Abeer M.; Gattan, Hattan S.; Alruhaili, Mohammed H.; Selim, Abdelfattah; Salem, Mostafa E.; AbdelFattah, Eman A.; Hamama, Heba M.
Molecules 29 (1) (2024doi
 
The Biosynthesis of the Monoterpene Tricyclene in E. coli through the Appropriate Truncation of Plant Transit Peptides
Zhao, Meijia; Bao, Shaoheng; Liu, Jiajia; Wang, Fuli; Yao, Ge; Han, Penggang; Wan, Xiukun; Chen, Chang; Jiang, Hui; Zhang, Xinghua; Zhu, Wenchao
Fermentation 10 (3) (2024doi
 
Bovine ultralong CDR-H3 derived knob paratopes elicit potent TNF-α neutralization and enable the generation of novel adalimumab-based antibody architectures with augmented features
Arras, Paul; Zimmermann, Jasmin; Lipinski, Britta; Valldorf, Bernhard; Evers, Andreas; Elter, Desislava; Krah, Simon; Doerner, Achim; Guarnera, Enrico; Siegmund, Vanessa; Kolmar, Harald; Pekar, Lukas; Zielonka, Stefan
 (2024doi
 
Selectivity Studies and Free Energy Calculations of AKT Inhibitors
Zhong, Haizhen A.; Goodwin, David T.
Molecules 29 (6) (2024doi
 
Enhancement of Female Rat Fertility via Ethanolic Extract from Nigella sativa L. (Black Cumin) Seeds Assessed via HPLC-ESI-MS/MS and Molecular Docking
Nagy, Ahmed M.; Abdelhameed, Mohamed F.; Elkarim, Asmaa S. Abd; Sarker, Tushar C.; Abd-ElGawad, Ahmed M.; Elshamy, Abdelsamed I.; Hammam, Abdelmohsen M.
Molecules 29 (3) (2024doi
 
Community Benchmarking Exercises for Docking and Scoring
Devi, Bharti; Baidya, Anurag T. K.; Kumar, Rajnish
Computational Drug Discovery (2024471-494 doi
 
Applications of Molecular Docking Studies in SARS-CoV-2 Targeted Drug Discovery and the Gains Achieved through Molecular Docking
Dr. Črtomir, Podlipnik; Merve, Yildirim; Ismail, Celik
Unravelling Molecular Docking IntechOpen (2024Ch. 0 doi
 
Design, Synthesis and Biological Evaluation of Novel Phenyl-Substituted Naphthoic Acid Ethyl Ester Derivatives as Strigolactone Receptor Inhibitor
Du, Lin; Li, Xingjia; Ding, Yimin; Ma, Dengke; Yu, Chunxin; Zhao, Hanqing; Wang, Ye; Liu, Ziyan; Duan, Liusheng
International Journal of Molecular Sciences 25 (7) (2024doi
 
Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies
Chunarkar-Patil, Pritee; Kaleem, Mohammed; Mishra, Richa; Ray, Subhasree; Ahmad, Aftab; Verma, Devvret; Bhayye, Sagar; Dubey, Rajni; Singh, Himanshu N.; Kumar, Sanjay
Biomedicines 12 (1) (2024doi
 
Formulation Studies with Cyclodextrins for Novel Selenium NSAID Derivatives
Ramos-Inza, Sandra; Morán-Serradilla, Cristina; Gaviria-Soteras, Leire; Sharma, Arun K.; Plano, Daniel; Sanmartín, Carmen; Font, María
International Journal of Molecular Sciences 25 (3) (2024doi
 
In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches
Ajmal, Amar; Danial, Muhammad; Zulfat, Maryam; Numan, Muhammad; Zakir, Sidra; Hayat, Chandni; Alabbosh, Khulood F.; Zaki, Magdi E. A.; Ali, Arif; Wei, Dongqing
Pharmaceuticals 17 (5) (2024doi
 
Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors
Yuan, Zhen; Chen, Xingyu; Fan, Sisi; Chang, Longfeng; Chu, Linna; Zhang, Ying; Wang, Jie; Li, Shuang; Xie, Jinxin; Hu, Jianguo; Miao, Runyu; Zhu, Lili; Zhao, Zhenjiang; Li, Honglin; Li, Shiliang
International Journal of Molecular Sciences 25 (1) (2024doi
 
Combating Cariogenic Streptococcus mutans Biofilm Formation and Disruption with Coumaric Acid on Dentin Surface
Ahmad, Syed S.; Siddiqui, Muhammad F.; Maqbool, Farhana; Ullah, Ihsan; Adnan, Fazal; Albutti, Aqel; Alsowayeh, Noorah; Rahman, Ziaur
Molecules 29 (2) (2024doi
 
Unveiling Novel ERCC1–XPF Complex Inhibitors: Bridging the Gap from In Silico Exploration to Experimental Design
Manguinhas, Rita; Serra, Patrícia A.; Soares, Rita B.; Rosell, Rafael; Gil, Nuno; Oliveira, Nuno G.; Guedes, Rita C.
International Journal of Molecular Sciences 25 (2) (2024doi
 
Constituents of Chimaphila japonica and Their Diuretic Activity
Yu, Yue; Hu, Deri; Liu, Jinze; Wu, Chenghao; Sun, Yuhong; Lang, Mingyue; Han, Xuan; Kang, Dongzhou; Min, Jun Z.; Cui, Hong; Zheng, Mingshan
Molecules 29 (5) (2024doi
 
Single Ferritin Nanocages Expressing SARS-CoV-2 Spike Variants to Receptor and Antibodies
Padariya, Monikaben; Kalathiya, Umesh
Vaccines 12 (5) (2024doi
 
Discovery of a Novel Chemo-Type for TAAR1 Agonism via Molecular Modeling
Grossi, Giancarlo; Scarano, Naomi; Musumeci, Francesca; Tonelli, Michele; Kanov, Evgeny; Carbone, Anna; Fossa, Paola; Gainetdinov, Raul R.; Cichero, Elena; Schenone, Silvia
Molecules 29 (8) (2024doi
 
Rapid Generation of Murine Bispecific Antibodies Using FAST-IgTM for Preclinical Screening of HER2/CD3 T-Cell Engagers
Koga, Hikaru; Kuroi, Haruka; Hirano, Rena; Hirayama, Hiroyuki; Nabuchi, Yoshiaki; Kuramochi, Taichi
Antibodies 13 (1) (2024doi
 
Revitalizing Cancer Treatment: Exploring the Role of Drug Repurposing
Malla, RamaRao; Viswanathan, Sathiyapriya; Makena, Sree; Kapoor, Shruti; Verma, Deepak; Raju, Alluri A.; Dunna, Manikantha; Muniraj, Nethaji
Cancers 16 (8) (2024doi
 
Discovery of Novel Metalloenzyme Inhibitors Based on Property Characterization: Strategy and Application for HDAC1 Inhibitors
Zhang, Lu; Yang, Yajun; Yang, Ying; Xiao, Zhiyan
Molecules 29 (5) (2024doi
 
KCNQ1 p.D446E Variant as a Risk Allele for Arrhythmogenic Phenotypes: Electrophysiological Characterization Reveals a Complex Phenotype Affecting the Slow Delayed Rectifier Potassium Current (IKs) Voltage Dependence by Causing a Hyperpolarizing Shift and a Lack of Response to Protein Kinase A Activation
González-Garrido, Antonia; López-Ramírez, Omar; Cerda-Mireles, Abel; Navarrete-Miranda, Thania; Flores-Arenas, Aranza I.; Rojo-Domínguez, Arturo; Arregui, Leticia; Iturralde, Pedro; Antúnez-Argüelles, Erika; Domínguez-Pérez, Mayra; Jacobo-Albavera, Leonor; Carnevale, Alessandra; Villarreal-Molina, Teresa
International Journal of Molecular Sciences 25 (2) (2024doi
 
In Vitro Cross-Linking MS Reveals SMG1–UPF2–SMG7 Assembly as Molecular Partners within the NMD Surveillance
Padariya, Monikaben; Vojtesek, Borivoj; Hupp, Ted; Kalathiya, Umesh
International Journal of Molecular Sciences 25 (6) (2024doi
 
Inhibitors of Immune Checkpoints: Small Molecule- and Peptide-Based Approaches
Fuchs, Natalie; Zhang, Longfei; Calvo-Barreiro, Laura; Kuncewicz, Katarzyna; Gabr, Moustafa
Journal of Personalized Medicine 14 (1) (2024doi
 
DFT Calculations, Pro-Apoptotic Effects, and Anti-Infective Investigations of Alkaloids Isolated from the Stem Bark Extract of Enantia chlorantha
Imieje, Vincent O.; Zaki, Ahmed A.; Bashar, Mansour A. E.; Rady, Islam; El-Tabakh, Mohamed A. M.; Abd El-Aziz, Mohamed A. E.; Abou-Amra, Eman S.; Yasser, Shahd; Gobaara, Ibraheem M. M.; Abourehab, Mohammed A. S.; Samra, Reham M.; El-Naggar, Hussein A.; Falodun, Abiodun
Drugs and Drug Candidates 3 (1) (2024291-310 doi
 
Screening of Multitarget Compounds against Acetaminophen Hepatic Toxicity Using In Silico, In Vitro, and In Vivo Approaches
Ali, Muhammad; Asghar, Esha; Ali, Waqas; Mustafa, Ghulam; Ansari, Irfan A.; Zia, Saadiya; Ansari, Siddique A.; Khan, Sumaiya
Molecules 29 (2) (2024doi
 
Metabolite Profiling of Colvillea racemosa via UPLC-ESI-QTOF-MS Analysis in Correlation to the In Vitro Antioxidant and Cytotoxic Potential against A549 Non-Small Cell Lung Cancer Cell Line
Fernández-Ochoa, Álvaro; Younis, Inas Y.; Arafa, Reem K.; Cádiz-Gurrea, María D.; Leyva-Jiménez, Francisco J.; Segura Carretero, Antonio; Mohsen, Engy; Saber, Fatema R.
Plants 13 (7) (2024doi
 
In Silico Description of the Direct Inhibition Mechanism of Endothelial Lipase by ANGPTL3
Montavoci, Linda; Ben Mariem, Omar; Saporiti, Simona; Laurenzi, Tommaso; Palazzolo, Luca; Ossoli, Alice F.; Guerrini, Uliano; Calabresi, Laura; Eberini, Ivano
International Journal of Molecular Sciences 25 (6) (2024doi
 
Comparative Analysis of Cyclization Techniques in Stapled Peptides: Structural Insights into Protein–Protein Interactions in a SARS-CoV-2 Spike RBD/hACE2 Model System
Ferková, Sára; Froehlich, Ulrike; Nepveu-Traversy, Marie-Édith; Murza, Alexandre; Azad, Taha; Grandbois, Michel; Sarret, Philippe; Lavigne, Pierre; Boudreault, Pierre-Luc
International Journal of Molecular Sciences 25 (1) (2024doi
 
Cloud-Native Rendering Platform and GPUs Aid Drug Discovery
Ross, Mark; Drummond, Michael; Westerhoff, Lance; Barbeu, Xavier; Metwally, Essam; Banks-Louie, Sasha; Jorissen, Kevin; Ojah, Anup; Chen, Ruzhu
Computational Drug Discovery (2024617-626 doi
 
Modeling the Structures of Ternary Complexes Mediated by Molecular Glues
Drummond, Michael L.
Computational Drug Discovery (2024537-559 doi
 
Molecular and Functional Characterization of Three General Odorant-Binding Protein 2 Genes in Cydia pomonella (Lepidoptera: Tortricidae)
Zhou, Yanan; Huang, Cong; Fu, Guanjun; Tang, Rui; Yang, Nianwan; Liu, Wanxue; Qian, Wanqiang; Wan, Fanghao
International Journal of Molecular Sciences 25 (3) (2024doi
 
Two distinct modes of action of molecular glues in the plant hormone co-receptor
Kaji, Takuya; Matsumoto, Kotaro; Okumura, Taichi; Nakayama, Misuzu; Hoshino, Shunji; Takaoka, Yousuke; Wang, Jianxin; Ueda, Minoru
iScience (2024doi
 
Demethyleneberberine Alleviates Pulmonary Fibrosis through Disruption of USP11 Deubiquitinating GREM1
Ge, Chuang; Huang, Mengsheng; Han, Yanhong; Shou, Chang; Li, Dongyin; Zhang, Yubin
Pharmaceuticals 17 (3) (2024doi
 
Development of Acridone Derivatives: Targeting c-MYC Transcription in Triple-Negative Breast Cancer with Inhibitory Potential
Liang, Jing-Wei; Gao, Zhi-Chao; Yang, Lu-Lu; Zhang, Wei; Chen, Ming-Zhe; Meng, Fan-Hao
Antioxidants 13 (1) (2024doi
 
Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro) by Molecular Docking and Dynamic Simulation Studies
Saquib, Quaiser; Bakheit, Ahmed H.; Ahmed, Sarfaraz; Ansari, Sabiha M.; Al-Salem, Abdullah M.; Al-Khedhairy, Abdulaziz A.
Molecules 29 (5) (2024doi
 
In Vitro and In Silico of Cholinesterases Inhibition and In Vitro and In Vivo Anti-Melanoma Activity Investigations of Extracts Obtained from Selected Berberis Species
Tuzimski, Tomasz; Petruczynik, Anna; Kaproń, Barbara; Plech, Tomasz; Makuch-Kocka, Anna; Janiszewska, Daria; Sugajski, Mateusz; Buszewski, Bogusław; Szultka-Młyńska, Małgorzata
Molecules 29 (5) (2024doi
 
Exploring Ocimum basilicum's Secondary Metabolites: Inhibition and Molecular Docking against Rhynchophorus ferrugineus for Optimal Action
Darrag, Hossam M.; Ghazzawy, Hesham S.; Nasser Alzain, Mashail; Hakami, Emadaldeen H.; Almuhanna, Hani T.; Alqahtani, Nashi K.
Plants 13 (4) (2024doi
 
The Truncated Peptide AtPEP1(9–23) Has the Same Function as AtPEP1(1–23) in Inhibiting Primary Root Growth and Triggering of ROS Burst
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The Synergistic Effect of Lemongrass Essential Oil and Flometoquin, Flonicamid, and Sulfoxaflor on Bemisia tabaci (Genn.) (Hemiptera: Aleyrodidae): Insights into Toxicity, Biochemical Impact, and Molecular Docking
Moustafa, Moataz A. M.; Ahmed, Fatma S.; Alfuhaid, Nawal A.; El-Said, Nourhan A.; Ibrahim, El-Desoky S.; Awad, Mona
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