2022 to Date

Structure–function analysis of the SHOC2–MRAS–PP1C holophosphatase complex
Kwon, Jason J.; Hajian, Behnoush; Bian, Yuemin; Young, Lucy C.; Amor, Alvaro J.; Fuller, James R.; Fraley, Cara V.; Sykes, Abbey M.; So, Jonathan; Pan, Joshua; Baker, Laura; Lee, Sun Joo; Wheeler, Douglas B.; Mayhew, David L.; Persky, Nicole S.; Yang, Xiaoping; Root, David E.; Barsotti, Anthony M.; Stamford, Andrew W.; Perry, Charles K.; Burgin, Alex; McCormick, Frank; Lemke, Christopher T.; Hahn, William C.; Aguirre, Andrew J.
Nature (2022doi
 
A TMPRSS2 inhibitor acts as a pan-SARS-CoV-2 prophylactic and therapeutic
Shapira, Tirosh; Monreal, I. Abrrey; Dion, Sébastien P.; Buchholz, David W.; Imbiakha, Brian; Olmstead, Andrea D.; Jager, Mason; Désilets, Antoine; Gao, Guang; Martins, Mathias; Vandal, Thierry; Thompson, Connor A. H.; Chin, Aaleigha; Rees, William D.; Steiner, Theodore; Nabi, Ivan Robert; Marsault, Eric; Sahler, Julie; Diel, Diego G.; Van de Walle, Gerlinde R.; August, Avery; Whittaker, Gary R.; Boudreault, Pierre-Luc; Leduc, Richard; Aguilar, Hector C.; Jean, François
Nature (2022doi
 
Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation
Fraser, Bryan J.; Beldar, Serap; Seitova, Almagul; Hutchinson, Ashley; Mannar, Dhiraj; Li, Yanjun; Kwon, Daniel; Tan, Ruiyan; Wilson, Ryan P.; Leopold, Karoline; Subramaniam, Sriram; Halabelian, Levon; Arrowsmith, Cheryl H.; Bénard, François
Nature Chemical Biology (2022doi
 
Co-optimization of therapeutic antibody affinity and specificity using machine learning models that generalize to novel mutational space
Makowski, Emily K.; Kinnunen, Patrick C.; Huang, Jie; Wu, Lina; Smith, Matthew D.; Wang, Tiexin; Desai, Alec A.; Streu, Craig N.; Zhang, Yulei; Zupancic, Jennifer M.; Schardt, John S.; Linderman, Jennifer J.; Tessier, Peter M.
Nature Communications 13 (1) (20223788 doi
 
Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists
Katti, Sachin S.; Krieger, Inna V.; Ann, Jihyae; Lee, Jeewoo; Sacchettini, James C.; Igumenova, Tatyana I.
Nature Communications 13 (1) (20222695 doi
 
The pocketome of G-protein-coupled receptors reveals previously untargeted allosteric sites
Hedderich, Janik B.; Persechino, Margherita; Becker, Katharina; Heydenreich, Franziska M.; Gutermuth, Torben; Bouvier, Michel; Bünemann, Moritz; Kolb, Peter
Nature Communications 13 (1) (20222567 doi
 
Exploring a blue-light-sensing transcription factor to double the peak productivity of oil in Nannochloropsis oceanica
Zhang, Peng; Xin, Yi; He, Yuehui; Tang, Xianfeng; Shen, Chen; Wang, Qintao; Lv, Nana; Li, Yun; Hu, Qiang; Xu, Jian
Nature Communications 13 (1) (20221664 doi
 
Human rhinovirus promotes STING trafficking to replication organelles to promote viral replication
Triantafilou, Martha; Ramanjulu, Joshi; Booty, Lee M.; Jimenez-Duran, Gisela; Keles, Hakan; Saunders, Ken; Nevins, Neysa; Koppe, Emma; Modis, Louise K.; Pesiridis, G. Scott; Bertin, John; Triantafilou, Kathy
Nature Communications 13 (1) (20221406 doi
 
Small molecule SWELL1 complex induction improves glycemic control and nonalcoholic fatty liver disease in murine Type 2 diabetes
Gunasekar, Susheel K.; Xie, Litao; Kumar, Ashutosh; Hong, Juan; Chheda, Pratik R.; Kang, Chen; Kern, David M.; My-Ta, Chau; Maurer, Joshua; Heebink, John; Gerber, Eva E.; Grzesik, Wojciech J.; Elliot-Hudson, Macaulay; Zhang, Yanhui; Key, Phillip; Kulkarni, Chaitanya A.; Beals, Joseph W.; Smith, Gordon I.; Samuel, Isaac; Smith, Jessica K.; Nau, Peter; Imai, Yumi; Sheldon, Ryan D.; Taylor, Eric B.; Lerner, Daniel J.; Norris, Andrew W.; Klein, Samuel; Brohawn, Stephen G.; Kerns, Robert; Sah, Rajan
Nature Communications 13 (1) (2022784 doi
 
Citraconate inhibits ACOD1 (IRG1) catalysis, reduces interferon responses and oxidative stress, and modulates inflammation and cell metabolism
Chen, F.; Elgaher, W. A. M.; Winterhoff, M.; Büssow, K.; Waqas, F. H.; Graner, E.; Pires-Afonso, Y.; Casares Perez, L.; de la Vega, L.; Sahini, N.; Czichon, L.; Zobl, W.; Zillinger, T.; Shehata, M.; Pleschka, S.; Bähre, H.; Falk, C.; Michelucci, A.; Schuchardt, S.; Blankenfeldt, W.; Hirsch, A. K. H.; Pessler, F.
Nature Metabolism 4 (5) (2022534-546 doi
 
Histone deacetylase 6 inhibition restores leptin sensitivity and reduces obesity
Çakır, Işın; Hadley, Colleen K.; Pan, Pauline Lining; Bagchi, Rushita A.; Ghamari-Langroudi, Masoud; Porter, Danielle T.; Wang, Qiuyu; Litt, Michael J.; Jana, Somnath; Hagen, Susan; Lee, Pil; White, Andrew; Lin, Jiandie D.; McKinsey, Timothy A.; Cone, Roger D.
Nature Metabolism (2022doi
 
A genetically encoded sensor for in vivo imaging of orexin neuropeptides
Duffet, Loïc; Kosar, Seher; Panniello, Mariangela; Viberti, Bianca; Bracey, Edward; Zych, Anna D.; Radoux-Mergault, Arthur; Zhou, Xuehan; Dernic, Jan; Ravotto, Luca; Tsai, Yuan-Chen; Figueiredo, Marta; Tyagarajan, Shiva K.; Weber, Bruno; Stoeber, Miriam; Gogolla, Nadine; Schmidt, Markus H.; Adamantidis, Antoine R.; Fellin, Tommaso; Burdakov, Denis; Patriarchi, Tommaso
Nature Methods 19 (2) (2022231-241 doi
 
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
Gentile, Francesco; Yaacoub, Jean Charle; Gleave, James; Fernandez, Michael; Ton, Anh-Tien; Ban, Fuqiang; Stern, Abraham; Cherkasov, Artem
Nature Protocols (2022doi
 
Designer DNA nanostructures for viral inhibition
Ren, Shaokang; Fraser, Keith; Kuo, Lili; Chauhan, Neha; Adrian, Addison T.; Zhang, Fuming; Linhardt, Robert J.; Kwon, Paul S.; Wang, Xing
Nature Protocols (2022doi
 
Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles
Rzepiela, Anna A.; Viarengo-Baker, Lauren A.; Tatarskii, Victor; Kombarov, Roman; Whitty, Adrian
Journal of Medicinal Chemistry (2022doi
 
Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein–Protein Interaction
Ketcham, John M.; Haling, Jacob; Khare, Shilpi; Bowcut, Vickie; Briere, David M.; Burns, Aaron C.; Gunn, Robin J.; Ivetac, Anthony; Kuehler, Jon; Kulyk, Svitlana; Laguer, Jade; Lawson, J. David; Moya, Krystal; Nguyen, Natalie; Rahbaek, Lisa; Saechao, Barbara; Smith, Christopher R.; Sudhakar, Niranjan; Thomas, Nicole C.; Vegar, Laura; Vanderpool, Darin; Wang, Xiaolun; Yan, Larry; Olson, Peter; Christensen, James G.; Marx, Matthew A.
Journal of Medicinal Chemistry (2022doi
 
Identification of Human Alanine–Glyoxylate Aminotransferase Ligands as Pharmacological Chaperones for Variants Associated with Primary Hyperoxaluria Type 1
Grottelli, Silvia; Annunziato, Giannamaria; Pampalone, Gioena; Pieroni, Marco; Dindo, Mirco; Ferlenghi, Francesca; Costantino, Gabriele; Cellini, Barbara
Journal of Medicinal Chemistry (2022doi
 
Accelerated Identification of Cell Active KRAS Inhibitory Macrocyclic Peptides using Mixture Libraries and Automated Ligand Identification System (ALIS) Technology
Garrigou, Michael; Sauvagnat, Bérengère; Duggal, Ruchia; Boo, Nicole; Gopal, Pooja; Johnston, Jennifer M.; Partridge, Anthony; Sawyer, Tomi; Biswas, Kaustav; Boyer, Nicolas
Journal of Medicinal Chemistry (2022doi
 
Design, Synthesis, and Biological Evaluation of a Novel Series of 4-Guanidinobenzoate Derivatives as Enteropeptidase Inhibitors with Low Systemic Exposure for the Treatment of Obesity
Ikeda, Zenichi; Kakegawa, Keiko; Kikuchi, Fumiaki; Itono, Sachiko; Oki, Hideyuki; Yashiro, Hiroaki; Hiyoshi, Hideyuki; Tsuchimori, Kazue; Hamagami, Kenichi; Watanabe, Masanori; Sasaki, Masako; Ishihara, Youko; Tohyama, Kimio; Kitazaki, Tomoyuki; Maekawa, Tsuyoshi; Sasaki, Minoru
Journal of Medicinal Chemistry (2022doi
 
Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors
Davis, Owen A.; Cheung, Kwai-Ming J.; Brennan, Alfie; Lloyd, Matthew G.; Rodrigues, Matthew J.; Pierrat, Olivier A.; Collie, Gavin W.; Le Bihan, Yann-Vaï; Huckvale, Rosemary; Harnden, Alice C.; Varela, Ana; Bright, Michael D.; Eve, Paul; Hayes, Angela; Henley, Alan T.; Carter, Michael D.; McAndrew, P. Craig; Talbot, Rachel; Burke, Rosemary; van Montfort, Rob L. M.; Raynaud, Florence I.; Rossanese, Olivia W.; Meniconi, Mirco; Bellenie, Benjamin R.; Hoelder, Swen
Journal of Medicinal Chemistry (2022doi
 
Engaging the Medicinal Chemists of Tomorrow
Ferrins, Lori; Araujo, Erika; Boudreau, Matthew W.; Grenier-Davies, Melissa C.; Haranahalli, Krupanandan; Journigan, V. Blair; Klug, Dana M.; Olson, Margaret E.
Journal of Medicinal Chemistry (2022doi
 
Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor
Bou-Petit, Elisabeth; Hümmer, Stefan; Alarcon, Helena; Slobodnyuk, Konstantin; Cano-Galietero, Marta; Fuentes, Pedro; Guijarro, Pedro J.; Muñoz, María José; Suarez-Cabrera, Leticia; Santamaria, Anna; Estrada-Tejedor, Roger; Borrell, José I.; Ramón y Cajal, Santiago
Journal of Medicinal Chemistry (2022doi
 
Cov_DOX: A Method for Structure Prediction of Covalent Protein–Ligand Bindings
Wei, Lin; Chen, Yaru; Liu, Jiaqi; Rao, Li; Ren, Yanliang; Xu, Xin; Wan, Jian
Journal of Medicinal Chemistry (2022doi
 
Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads
Li, Mingzong; Konteatis, Zenon; Nagaraja, Nelamangala; Chen, Yue; Zhou, Shubao; Ma, Guangning; Gross, Stefan; Marjon, Katya; Hyer, Marc L.; Mandley, Everton; Lein, Max; Padyana, Anil K.; Jin, Lei; Tong, Shuilong; Peters, Rachel; Murtie, Joshua; Travins, Jeremy; Medeiros, Matthew; Liu, Peng; Frank, Victoria; Judd, Evan T.; Biller, Scott A.; Marks, Kevin M.; Sui, Zhihua; Reznik, Samuel K.
Journal of Medicinal Chemistry (2022doi
 
SAR of Novel 3-Arylisoquinolinones: meta-Substitution on the Aryl Ring Dramatically Enhances Antiproliferative Activity through Binding to Microtubules
Elhemely, Mai A.; Belgath, Asma A.; El-Sayed, Sherihan; Burusco, Kepa K.; Kadirvel, Manikandan; Tirella, Annalisa; Finegan, Katherine; Bryce, Richard A.; Stratford, Ian J.; Freeman, Sally
Journal of Medicinal Chemistry (2022doi
 
Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease
Codony, Sandra; Pont, Caterina; Griñán-Ferré, Christian; Di Pede-Mattatelli, Ania; Calvó-Tusell, Carla; Feixas, Ferran; Osuna, Sílvia; Jarné-Ferrer, Júlia; Naldi, Marina; Bartolini, Manuela; Loza, María Isabel; Brea, José; Pérez, Belén; Bartra, Clara; Sanfeliu, Coral; Juárez-Jiménez, Jordi; Morisseau, Christophe; Hammock, Bruce D.; Pallàs, Mercè; Vázquez, Santiago; Muñoz-Torrero, Diego
Journal of Medicinal Chemistry (2022doi
 
Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode
Boffey, Helen K.; Rooney, Timothy P. C.; Willems, Henriette M. G.; Edwards, Simon; Green, Christopher; Howard, Tina; Ogg, Derek; Romero, Tamara; Scott, Duncan E.; Winpenny, David; Duce, James; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P.
Journal of Medicinal Chemistry (2022doi
 
Isolation, Synthesis, and Structure–Activity Relationship Study on Daphnane and Tigliane Diterpenes as HIV Latency-Reversing Agents
El-Desoky, Ahmed H. H.; Eguchi, Keisuke; Kishimoto, Naoki; Asano, Toshifumi; Kato, Hikaru; Hitora, Yuki; Kotani, Shunsuke; Nakamura, Teruya; Tsuchiya, Soken; Kawahara, Teppei; Watanabe, Masato; Wada, Mikiyo; Nakajima, Makoto; Watanabe, Takashi; Misumi, Shogo; Tsukamoto, Sachiko
Journal of Medicinal Chemistry (2022doi
 
Unique Oxidative Metabolism of Bufalin Generates Two Reactive Metabolites That Strongly Inactivate Human Cytochrome P450 3A
Tu, Dongzhu; Ning, Jing; Zou, Liwei; Wang, Ping; Zhang, Yani; Tian, Xiangge; Zhang, Feng; Zheng, Jiang; Ge, Guangbo
Journal of Medicinal Chemistry (2022doi
 
Structure–Activity Relationships of Anti-microRNA Oligonucleotides Containing Cationic Guanidine-Modified Nucleic Acids
Takegawa-Araki, Tomo; Kumagai, Shinji; Yasukawa, Kai; Kuroda, Masataka; Sasaki, Takashi; Obika, Satoshi
Journal of Medicinal Chemistry (2022doi
 
Structure–Activity Relationship of 3-Methylcytidine-5′-α,β-methylenediphosphates as CD73 Inhibitors
Scortichini, Mirko; Idris, Riham Mohammed; Moschütz, Susanne; Keim, Antje; Salmaso, Veronica; Dobelmann, Clemens; Oliva, Paola; Losenkova, Karolina; Irjala, Heikki; Vaittinen, Samuli; Sandholm, Jouko; Yegutkin, Gennady G.; Sträter, Norbert; Junker, Anna; Müller, Christa E.; Jacobson, Kenneth A.
Journal of Medicinal Chemistry (2022doi
 
Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP-Deleted Cancers
Smith, Christopher R.; Aranda, Ruth; Bobinski, Thomas P.; Briere, David M.; Burns, Aaron C.; Christensen, James G.; Clarine, Jeffery; Engstrom, Lars D.; Gunn, Robin J.; Ivetac, Anthony; Jean-Baptiste, Ronald; Ketcham, John M.; Kobayashi, Masakazu; Kuehler, Jon; Kulyk, Svitlana; Lawson, J. David; Moya, Krystal; Olson, Peter; Rahbaek, Lisa; Thomas, Nicole C.; Wang, Xiaolun; Waters, Laura M.; Marx, Matthew A.
Journal of Medicinal Chemistry (2022doi
 
Design of a Potent TLX Agonist by Rational Fragment Fusion
Faudone, Giuseppe; Zhubi, Rezart; Celik, Fatih; Knapp, Stefan; Chaikuad, Apirat; Heering, Jan; Merk, Daniel
Journal of Medicinal Chemistry (2022doi
 
Heterobivalent Ligand for the Adenosine A2A–Dopamine D2 Receptor Heteromer
Pulido, Daniel; Casadó-Anguera, Verònica; Gómez-Autet, Marc; Llopart, Natàlia; Moreno, Estefanía; Casajuana-Martin, Nil; Ferré, Sergi; Pardo, Leonardo; Casadó, Vicent; Royo, Miriam
Journal of Medicinal Chemistry (2022doi
 
Discovery of MDM2-p53 and MDM4-p53 protein-protein interactions small molecule dual inhibitors
Espadinha, Margarida; Lopes, Elizabeth A.; Marques, Vanda; Amaral, Joana D.; dos Santos, Daniel J. V. A.; Mori, Mattia; Daniele, Simona; Piccarducci, Rebecca; Zappelli, Elisa; Martini, Claudia; Rodrigues, Cecília M. P.; Santos, Maria M. M.
European Journal of Medicinal Chemistry 241 (2022114637 doi
 
4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors
Eissa, Ahmed G.; Barrow, Denise; Gee, Julia; Powell, Lauren E.; Foster, Paul A.; Simons, Claire
European Journal of Medicinal Chemistry 240 (2022114569 doi
 
Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. An update from 2017 to early 2022
Floresta, Giuseppe; Patamia, Vincenzo; Zagni, Chiara; Rescifina, Antonio
European Journal of Medicinal Chemistry 240 (2022114604 doi
 
New brefeldin A-cinnamic acid ester derivatives as potential antitumor agents: Design, synthesis and biological evaluation
Jiang, Yao-Yao; Wu, Shaochun; Wu, Yan-Wei; Gao, Yang; Chong, Daochen; Sun, Changning; Wei, Mei-Yan; Gu, Yu-Cheng; Shao, Chang-Lun; Gu, Yuchao
European Journal of Medicinal Chemistry 240 (2022114598 doi
 
Identification of (S)-1-(2-(2,4-difluorophenyl)-4-oxothiazolidin-3-yl)-3-(4-((7-(3-(4-ethylpiperazin-1-yl)propoxy)-6-methoxyquinolin-4-yl)oxy)-3,5-difluorophenyl)urea as a potential anti-colorectal cancer agent
Qi, Baohui; Wang, Fei; He, Huan; Fan, Mengmeng; Hu, Liping; Xiong, Li; Gong, Guowei; Shi, Shengmin; Song, Xiaomeng
European Journal of Medicinal Chemistry 239 (2022114561 doi
 
New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins
Jung, Sascha; Fuchs, Natalie; Grathwol, Christoph; Hellmich, Ute A.; Wagner, Annika; Diehl, Erika; Willmes, Thomas; Sotriffer, Christoph; Schirmeister, Tanja
European Journal of Medicinal Chemistry 238 (2022114460 doi
 
Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Pilgram, Oliver; Keils, Aline; Benary, Gerrit E.; Müller, Janis; Merkl, Stefan; Ngaha, Sandrine; Huber, Simon; Chevillard, Florent; Harbig, Anne; Magdolen, Viktor; Heine, Andreas; Böttcher-Friebertshäuser, Eva; Steinmetzer, Torsten
European Journal of Medicinal Chemistry (2022114437 doi
 
Development of 4-((3-oxo-3-phenylpropyl)amino)benzenesulfonamide derivatives utilizing tail/dual-tail approaches as novel carbonic anhydrase inhibitors
Elbadawi, Mostafa M.; Eldehna, Wagdy M.; Nocentini, Alessio; Somaa, Warda R.; Al-Rashood, Sara T.; Elkaeed, Eslam B.; El Hassab, Mahmoud A.; Abdel-Aziz, Hatem A.; Supuran, Claudiu T.; Fares, Mohamed
European Journal of Medicinal Chemistry (2022114412 doi
 
Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker
El-Gamil, Dalia S.; ElHady, Ahmed K.; Chen, Po-Jen; Hwang, Tsong-Long; Abadi, Ashraf H.; Abdel-Halim, Mohammad; Engel, Matthias
European Journal of Medicinal Chemistry (2022114411 doi
 
Synthesis and evaluation of novel HER-2 inhibitors to exert anti-breast cancer ability through epithelial-mesenchymal transition (EMT) pathway
Li, Xin-yang; Qian, Xin-hua; Zhu, Ju; Li, Yu-heng; Lin, Qi-qi; Li, Shuai; Xue, Wen-han; Jian, Ling-yan; Meng, Fan-hao
European Journal of Medicinal Chemistry (2022114325 doi
 
Design, synthesis and biological evaluation of niclosamide analogs against SARS-CoV-2
Juang, Yu-Pu; Chou, Yu-Ting; Lin, Ru-Xian; Ma, Hsiu-Hua; Chao, Tai-Ling; Jan, Jia-Tsrong; Chang, Sui-Yuan; Liang, Pi-Hui
European Journal of Medicinal Chemistry (2022114295 doi
 
Novel D2/5-HT receptor modulators related to cariprazine with potential implication to schizophrenia treatment
Juza, Radomir; Vojtechova, Iveta; Stefkova-Mazochova, Kristyna; Dehaen, Wim; Petrasek, Tomas; Prchal, Lukas; Kobrlova, Tereza; Janousek, Jiri; Vlcek, Premysl; Mezeiova, Eva; Svozil, Daniel; Karasova, Jana Zdarova; Pejchal, Jaroslav; Stark, Holger; Satala, Grzegorz; Bojarski, Andrzej J.; Kubacka, Monika; Mogilski, Szczepan; Randakova, Alena; Musilek, Kamil; Soukup, Ondrej; Korabecny, Jan
European Journal of Medicinal Chemistry 232 (2022114193 doi
 
Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase
Nain-Perez, Amalyn; Foller Füchtbauer, Anders; Håversen, Liliana; Lulla, Aleksei; Gao, Chunxia; Matic, Josipa; Monjas, Leticia; Rodríguez, Alexandra; Brear, Paul; Kim, Woonghee; Hyvönen, Marko; Borén, Jan; Mardinoglu, Adil; Uhlen, Mathias; Grøtli, Morten
European Journal of Medicinal Chemistry (2022114270 doi
 
Design, synthesis and biological evaluation of protease inhibitors containing morpholine cores with remarkable potency against both HIV-1 subtypes B and C
Zhu, Mei; Zhou, Huiyu; Ma, Ling; Dong, Biao; Ding, Jiwei; Zhou, Jinming; Wang, Juxian; Zhang, Guoning; Wang, Minghua; Shan, Qi; Cen, Shan; Wang, Yucheng
European Journal of Medicinal Chemistry (2022114251 doi
 
Design and synthesis of ciprofloxacin-sulfonamide hybrids to manipulate ciprofloxacin pharmacological qualities: Potency and side effects
Ibrahim, Noha M.; Fahim, Samar H.; Hassan, Mariam; Farag, Awatef E.; Georgey, Hanan H.
European Journal of Medicinal Chemistry 228 (2022114021 doi
 
Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs
Li, Xiaoan; Guo, Tiantian; Feng, Qian; Bai, Tiantian; Wu, Lei; Liu, Yubo; Zheng, Xu; Jia, Jianzhong; Pei, Jin; Wu, Shaoping; Song, Yiming; Zhang, Yongmin
European Journal of Medicinal Chemistry 228 (2022114035 doi
 
Synthesis of 8-aminomorphans with high KOR affinity
Jonas, Hendrik; Aiello, Daniele; Schepmann, Dirk; Diana, Patrizia; Wünsch, Bernhard
European Journal of Medicinal Chemistry (2022114079 doi
 
Molecular mechanism of two functional protein structure changes under 2,3-butanedione-induced oxidative stress and apoptosis effects in the hepatocytes
Ni, Xinyu; Zhang, Miao; Zhang, Jing; Zhang, Zhen; Dong, Sijun; Zhao, Lining
International Journal of Biological Macromolecules 218 (2022969-980 doi
 
Identification of novel prolyl oligopeptidase inhibitors from resin of Boswella papyrifera (Del.) Hochst. and their mechanism: Virtual and biochemical studies
Khan, Ajmal; Waqas, Mohammad; Khan, Majid; Halim, Sobia Ahsan; Rehman, Najeeb Ur; Al-Harrasi, Ahmed
International Journal of Biological Macromolecules 213 (2022751-767 doi
 
Discovery and characterization of dual inhibitors of human Vanin-1 and Vanin-2 enzymes through molecular docking and dynamic simulation-based approach
Nawaz, Muhammad Zohaib; Attique, Syed Awais; Ain, Qurat-ul; Alghamdi, Huda Ahmed; Bilal, Muhammad; Yan, Wei; Zhu, Daochen
International Journal of Biological Macromolecules 213 (20221088-1097 doi
 
Identification of a novel GLUT1 inhibitor with in vitro and in vivo anti-tumor activity
Chen, Xiaotong; Zhao, Yunshuo; He, Chuanjie; Gao, Guanfei; Li, Jiao; Qiu, Lu; Wang, Xiaoxi; Gao, Yanfeng; Qi, Yuanming; Sun, Kai; Du, Jiangfeng
International Journal of Biological Macromolecules (2022doi
 
Physicochemistry shapes bioactivity landscape of pan-ABC transporter modulators: Anchor point for innovative Alzheimer's disease therapeutics
Namasivayam, Vigneshwaran; Stefan, Katja; Gorecki, Lukas; Korabecny, Jan; Soukup, Ondrej; Jansson, Patric Jan; Pahnke, Jens; Stefan, Sven Marcel
International Journal of Biological Macromolecules (2022doi
 
Exploring of novel 4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide derivative as a dual inhibitor of α-glucosidase and α-amylase: Molecular docking, biochemical, enzyme kinetic and in-vivo mouse model study
Taj, Saman; Ahmad, Matloob; Ashfaq, Usman Ali
International Journal of Biological Macromolecules (2022doi
 
Bactericidal action and molecular docking studies of catalytic Cu-doped NiO composited with cellulose nanocrystals
Ikram, Muhammad; Bashir, Zareen; Haider, Ali; Naz, Sadia; Ul-Hamid, Anwar; Shahzadi, Iram; Ashfaq, Atif; Haider, Junaid; Shahzadi, Anum; Ali, Salamat
International Journal of Biological Macromolecules 195 (2022440-448 doi
 
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes
Wang, Ning-Ning; Wang, Xiang-Gui; Xiong, Guo-Li; Yang, Zi-Yi; Lu, Ai-Ping; Chen, Xiang; Liu, Shao; Hou, Ting-Jun; Cao, Dong-Sheng
Journal of Cheminformatics 14 (1) (202223 doi
 
Ym155 localizes to the mitochondria leading to mitochondria dysfunction and activation of AMPK that inhibits BMP signaling in lung cancer cells
Mondal, Arindam; Jia, Dongxuan; Bhatt, Vrushank; Akel, Moumen; Roberge, Jacques; Guo, Jessie Yanxiang; Langenfeld, John
Scientific Reports 12 (1) (202213135 doi
 
Robust antiviral activity of commonly prescribed antidepressants against emerging coronaviruses: in vitro and in silico drug repurposing studies
Kutkat, Omnia; Moatasim, Yassmin; Al‐Karmalawy, Ahmed A.; Abulkhair, Hamada S.; Gomaa, Mokhtar R.; El-Taweel, Ahmed N.; Abo Shama, Noura M.; GabAllah, Mohamed; Mahmoud, Dina B.; Kayali, Ghazi; Ali, Mohamed A.; Kandeil, Ahmed; Mostafa, Ahmed
Scientific Reports 12 (1) (202212920 doi
 
Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4,5-dihydropyrazoles as anticancer agents with potential EGFR inhibitory activity
Eldehna, Wagdy M.; El Hassab, Mahmoud A.; Elsayed, Zainab M.; Al-Warhi, Tarfah; Elkady, Hazem; Abo-Ashour, Mahmoud F.; Abourehab, Mohammed A. S.; Eissa, Ibrahim H.; Abdel-Aziz, Hatem A.
Scientific Reports 12 (1) (202212821 doi
 
Heliotropium ramosissimum metabolic profiling, in silico and in vitro evaluation with potent selective cytotoxicity against colorectal carcinoma
Fayed, Marwa A. A.; Abouelela, Mohamed E.; Refaey, Mohamed S.
Scientific Reports 12 (1) (202212539 doi
 
Exploring the molecular interaction of mebendazole with bovine serum albumin using multi-spectroscopic approaches and molecular docking
El Gammal, Reem N.; Elmansi, Heba; El-Emam, Ali A.; Belal, Fathalla; Hammouda, Mohammed E. A.
Scientific Reports 12 (1) (202211582 doi
 
Phytochemical profiling and anti-fibrotic activities of Plumbago indica L. and Plumbago auriculata Lam. in thioacetamide-induced liver fibrosis in rats
Selim, Nabil Mohamed; Melk, Mina Michael; Melek, Farouk Rasmy; Saleh, Dalia Osama; Sobeh, Mansour; El-Hawary, Seham S.
Scientific Reports 12 (1) (20229864 doi
 
Discovery of Rift Valley fever virus natural pan-inhibitors by targeting its multiple key proteins through computational approaches
Fatima, Israr; Ahmad, Sajjad; Alamri, Mubarak A.; Mirza, Muhammad Usman; Tahir ul Qamar, Muhammad; Rehman, Abdur; Shahid, Farah; Alatawi, Eid A.; Alkhayl, Faris F. Aba; Al-Megrin, Wafa Abdullah; Almatroudi, Ahmad
Scientific Reports 12 (1) (20229260 doi
 
An Myh11 single lysine deletion causes aortic dissection by reducing aortic structural integrity and contractility
Negishi, Keita; Aizawa, Kenichi; Shindo, Takayuki; Suzuki, Toru; Sakurai, Takayuki; Saito, Yuichiro; Miyakawa, Takuya; Tanokura, Masaru; Kataoka, Yosky; Maeda, Mitsuyo; Tomida, Shota; Morita, Hiroyuki; Takeda, Norifumi; Komuro, Issei; Kario, Kazuomi; Nagai, Ryozo; Imai, Yasushi
Scientific Reports 12 (1) (20228844 doi
 
Structure-based assessment and druggability classification of protein–protein interaction sites
Alzyoud, Lara; Bryce, Richard A.; Al Sorkhy, Mohammad; Atatreh, Noor; Ghattas, Mohammad A.
Scientific Reports 12 (1) (20227975 doi
 
Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection
Faquetti, Maria L.; Grisoni, Francesca; Schneider, Petra; Schneider, Gisbert; Burden, Andrea M.
Scientific Reports 12 (1) (20227843 doi
 
Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach
Aziz, Mubashir; Ejaz, Syeda Abida; Tamam, Nissren; Siddique, Farhan; Riaz, Naheed; Qais, Faizan Abul; Chtita, Samir; Iqbal, Jamshed
Scientific Reports 12 (1) (20226404 doi
 
Characterization, in-silico, and in-vitro study of a new steroid derivative from Ophiocoma dentata as a potential treatment for COVID-19
Abd El Hafez, Mohamed S. M.; AbdEl-Wahab, Miral G.; Seadawy, Mohamed G.; El-Hosseny, Mostafa F.; Beskales, Osama; Saber Ali Abdel-Hamid, Ali; El Demellawy, Maha A.; Ghareeb, Doaa A.
Scientific Reports 12 (1) (20225846 doi
 
In silico analysis of SARS-CoV-2 proteins as targets for clinically available drugs
Chan, Wallace K. B.; Olson, Keith M.; Wotring, Jesse W.; Sexton, Jonathan Z.; Carlson, Heather A.; Traynor, John R.
Scientific Reports 12 (1) (20225320 doi
 
Metabolomics-based profiling of 4 avocado varieties using HPLC–MS/MS and GC/MS and evaluation of their antidiabetic activity
Younis, Inas Y.; Khattab, Amira R.; Selim, Nabil M.; Sobeh, Mansour; Elhawary, Seham S.; Bishbishy, Mahitab H. El
Scientific Reports 12 (1) (20224966 doi
 
Characterizations of botanical attractant of Halyomorpha halys and selection of relevant deorphanization candidates via computational approach
Zhong, Yong-Zhi; Xie, Ming-Hui; Huang, Cong; Zhang, Xue; Cao, Li; Chen, Hao-Liang; Zhang, Feng; Wan, Fang-Hao; Han, Ri-Chou; Tang, Rui
Scientific Reports 12 (1) (20224170 doi
 
Aloin isoforms (A and B) selectively inhibits proteolytic and deubiquitinating activity of papain like protease (PLpro) of SARS-CoV-2 in vitro
Lewis, Devin S. M.; Ho, Joanna; Wills, Savannah; Kawall, Anasha; Sharma, Avini; Chavada, Krishna; Ebert, Maximilian C. C. J. C.; Evoli, Stefania; Singh, Ajay; Rayalam, Srujana; Mody, Vicky; Taval, Shashidharamurthy
Scientific Reports 12 (1) (20222145 doi
 
Mutated RAS-associating proteins and ERK activation in relapse/refractory diffuse large B cell lymphoma
Benoit, Alexandre; Bou-Petit, Elisabeth; Chou, Hsiang; Lu, Melissa; Guilbert, Cynthia; Luo, Vincent Mingyi; Assouline, Sarit; Morin, Ryan D.; Dmitrienko, Svetlana; Estrada-Tejedor, Roger; Johnson, Nathalie A.; Mann, Koren K.
Scientific Reports 12 (1) (2022779 doi
 
A computational chemistry-driven hypothesis on the mode of action of Hipposudoric Acid and related analogs
Araar, Islam M.; Wren, Stephen P.
Future Medicinal Chemistry (2022doi
 
Novel effective small-molecule inhibitors of protein kinases related to tau pathology in Alzheimer's disease
Opitz, Ansgar; Seitz, Lisa-Marie; Krystof, Vladimir; Baselious, Fady; Holzer, Max; Sippl, Wolfgang; Hilgeroth, Andreas
Future Medicinal Chemistry (2022doi
 
Preserving the Integrity of Empirical Force Fields
Orr, Asuka A.; Sharif, Suliman; Wang, Junmei; MacKerell, Alexander D.
Journal of Chemical Information and Modeling (2022doi
 
The Conformational Transition Pathways and Hidden Intermediates in DFG-Flip Process of c-Met Kinase Revealed by Metadynamics Simulations
Jiang, Tao; Liu, Zhenhao; Liu, Wenlang; Chen, Jiawen; Zheng, Zheng; Duan, Mojie
Journal of Chemical Information and Modeling (2022doi
 
Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions
Lim, Megan A.; Yang, Song; Mai, Huanghao; Cheng, Alan C.
Journal of Chemical Information and Modeling (2022doi
 
Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists
Polyakov, Valery R.; Alexandrov, Vadim; Maderna, Andreas; Bajjuri, Krishna; Li, Xiaofan; Zhou, Sihong
Journal of Chemical Information and Modeling (2022doi
 
Augmented Reality, a Review of a Way to Represent and Manipulate 3D Chemical Structures
Fombona-Pascual, Alba; Fombona, Javier; Vicente, Rubén
Journal of Chemical Information and Modeling (2022doi
 
Virtual Screening for the Discovery of Microbiome β-Glucuronidase Inhibitors to Alleviate Cancer Drug Toxicity
Challa, Anup P.; Hu, Xin; Zhang, Ya-Qin; Hymes, Jeffrey; Wallace, Bret D.; Karavadhi, Surendra; Sun, Hongmao; Patnaik, Samarjit; Hall, Matthew D.; Shen, Min
Journal of Chemical Information and Modeling (2022doi
 
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease
DasGupta, Debarati; Chan, Wallace K. B.; Carlson, Heather A.
Journal of Chemical Information and Modeling (2022doi
 
EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity
Zhang, Wenyi; Huang, Jing
Journal of Chemical Information and Modeling (2022doi
 
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery
Sabanés Zariquiey, Francesc; Jacoby, Edgar; Vos, Ann; van Vlijmen, Herman W. T.; Tresadern, Gary; Harvey, Jeremy
Journal of Chemical Information and Modeling (2022doi
 
New benzimidazole based hybrids: Synthesis, molecular modeling study and anticancer evaluation as TopoII inhibitors
Nawareg, Nareman A.; Mostafa, Amany S.; El-Messery, Shahenda M.; Nasr, Magda N. A.
Bioorganic Chemistry 127 (2022106038 doi
 
Novel indazole derivatives as potent apoptotic antiproliferative agents by multi-targeted mechanism: Synthesis and biological evaluation
Obaid Arhema Frejat, Firas; Zhai, Hongjin; Cao, Yaquan; Wang, Lihong; Mostafa, Yaser A.; Gomaa, Hesham A. M.; Youssif, Bahaa G. M.; Wu, Chunli
Bioorganic Chemistry 126 (2022105922 doi
 
Novel Azine Linked Hybrids of 2-Indolinone and Thiazolodinone Scaffolds as CDK2 Inhibitors with Potential Anticancer Activity: In Silico Design, Synthesis, Biological, Molecular Dynamics and Binding Free Energy Studies
Qayed, Wesam S.; Hassan, Mostafa A.; El-Sayed, Wael M.; Rogério A. Silva, José; Aboul-Fadl, Tarek
Bioorganic Chemistry 126 (2022105884 doi
 
Novel antiproliferative agents bearing substituted thieno[2,3-d]pyrimidine scaffold as dual VEGFR-2 and BRAF kinases inhibitors and apoptosis inducers; design, synthesis and molecular docking
Hassan, Rasha A.; Hamed, Mohammed I. A.; Abdou, Amr M.; El-Dash, Yara
Bioorganic Chemistry 125 (2022105861 doi
 
New fluorinated diarylureas linked to pyrrolo[2,3-d]pyrimidine scaffold as VEGFR-2 inhibitors: Molecular docking and biological evaluation
Adel, Mai; Abouzid, Khaled A. M.
Bioorganic Chemistry (2022106006 doi
 
Trimethoxyphenyl containing compounds: Synthesis, biological evaluation, nitric oxide release, modeling, histochemical and histopathological studies
Abdelall, Eman K. A.; Lamie, Phoebe F.; Aboelnaga, Lamees S.; Hassan, Randa M.
Bioorganic Chemistry 124 (2022105806 doi
 
Novel 2-arylthiazolidin-4-one-thiazole hybrids with potent activity against Mycobacterium tuberculosis
Othman, Dina I. A.; Hamdi, Abdelrahman; Abdel-Aziz, Marwa M.; Elfeky, Sherin M.
Bioorganic Chemistry 124 (2022105809 doi
 
Discovery of cinnamamide-barbiturate hybrids as a novel class of Nrf2 activator against myocardial ischemia/reperfusion injury
Wei, Bo; Zhang, Ji; Li, Nan-Nan; Yang, Long-Hua; Xu, Xue-Li; Shi, Yang-Yang; Liu, Shao-Hui; Chen, Ya-Jing
Bioorganic Chemistry 124 (2022105828 doi
 
Development of novel androgen receptor antagonists based on the structure of darolutamide
Xu, Qian; Zhang, Zixiong; Huang, Chenchao; Bao, Qiqi; Zhang, Rongyu; Wu, Meng; Xiao, Xiaohui; Han, Xiaoli; Li, Xiaoyu; Zhou, Jinming
Bioorganic Chemistry 124 (2022105829 doi
 
Carbohydrate-derived bicyclic selenazolines as new dual inhibitors (cholinesterases/OGA) against Alzheimer’s disease
Velueta-Viveros, Martha; Martínez-Bailén, Macarena; Puerta, Adrián; Romero-Hernández, Laura L.; Křen, Vladimír; Merino-Montiel, Penélope; Montiel-Smith, Sara; Fernandes, Miguel X.; Moreno-Vargas, Antonio J.; Padrón, José M.; López, Óscar; Fernández-Bolaños, José G.
Bioorganic Chemistry (2022105983 doi
 
One pot domino synthesis of new 3,5-disubstituted-tetrahydro-2H-1,3,5-thiadiazine-2-thiones (THTTs) as anti-inflammatory and antinociceptive candidates: A proof from in-vivo to in-vitro and in-silico mechanistic studies
Raheem, Sumaya; Khan, Rasool; Pan, Xiandao; Ullah, Rahim; Ahsan Halim, Sobia; Khan, Ajmal; Al-Harrasi, Ahmed
Bioorganic Chemistry (2022105974 doi
 
The effect of novel synthetic semicarbazone- and thiosemicarbazone-linked 1,2,3-triazoles on the apoptotic markers, VEGFR-2, and cell cycle of myeloid leukemia
Othman, Esraa M.; Fayed, Eman A.; Husseiny, Ebtehal M.; Abulkhair, Hamada S.
Bioorganic Chemistry (2022105968 doi
 
New thiophene, thienopyridine and thiazoline-based derivatives: Design, synthesis and biological evaluation as antiproliferative agents and multitargeting kinase inhibitors
Alamshany, Zahra M.; Tashkandi, Nada Y.; Othman, Ismail M. M.; Anwar, Manal M.; Nossier, Eman S.
Bioorganic Chemistry (2022105964 doi
 
New phthalimide-based derivatives as EGFR-TK inhibitors: Synthesis, biological evaluation, and molecular modeling study
Mansour, Nayera I.; El-Sayed, Selwan M.; El-Gohary, Nadia S.; Abdel-Aziz, Naglaa I.; El-Subbagh, Hussein I.; Ghaly, Mariam A.
Bioorganic Chemistry (2022105966 doi
 
Design, synthesis and biological evaluation of N-(4-alkoxy-3-(1H-tetrazol-1-yl)phenyl) heterocyclic aromatic amide derivatives as xanthine oxidase inhibitors
Zhang, Ting-jian; Zhang, Zhen-hao; Zhang, Xu; Wang, Zhao-ran; Xu, En-yu; Tu, Shun; Zhang, Yi; Meng, Fan-hao
Bioorganic Chemistry (2022105938 doi
 
Apoptosis induction, PARP-1 inhibition, and cell cycle analysis of leukemia cancer cells treated with novel synthetic 1,2,3-triazole-chalcone conjugates
Othman, Esraa M.; Fayed, Eman A.; Husseiny, Ebtehal M.; Abulkhair, Hamada S.
Bioorganic Chemistry 123 (2022105762 doi
 
Incensole derivatives from frankincense: Isolation, enhancement, synthetic modification, and a plausible mechanism of their anti-depression activity
Ur Rehman, Najeeb; Al-Shidhani, Sulaiman; Karim, Nasiara; Khan, Ajmal; Khan, Imran; Ahsan Halim, Sobia; Khan Sadozai, Sajid; Kumar Avula, Satya; Csuk, Rene; Al-Harrasi, Ahmed
Bioorganic Chemistry (2022105900 doi
 
Design, Synthesis and Anticancer Activity of Novel 2-Arylbenzimidazole/2-Thiopyrimidines and 2-Thioquinazolin-4(3H)-ones Conjugates as Targeted RAF and VEGFR-2 Kinases Inhibitors
Ali, Islam H.; Abdel-Mohsen, Heba T.; Mounier, Marwa M.; Abo-elfadl, Mahmoud T.; El Kerdawy, Ahmed M.; Ghannam, Iman A. Y.
Bioorganic Chemistry (2022105883 doi
 
Identification of selective homeodomain interacting protein kinase 2 inhibitors, a potential treatment for renal fibrosis
Hu, Liqing; Wang, Guangying; Zhao, Congke; Peng, Zhangzhe; Tao, Lijian; Chen, Zhuo; Hu, Gaoyun; Li, Qianbin
Bioorganic Chemistry (2022105866 doi
 
Design, synthesis, and biological evaluation of novel pyrido-dipyrimidines as dual topoisomerase II/FLT3 inhibitors in leukemia cells
Abdelgawad, Mohamed A.; Mohamed, Fatma E. A.; Lamie, Phoebe F.; Bukhari, Syed N. A.; Al-Sanea, Mohammad M.; Musa, Arafa; Elmowafy, Mohammed; Nayl, A. A.; Karam Farag, Ahmed; Ali, Sameeha M.; Shaker, Mohamed E.; Omar, Hany A.; Abdelhameid, Mohammed K.; Kandeel, Manal M.
Bioorganic Chemistry 122 (2022105752 doi
 
Targeting the interplay between MMP-2, CA II and VEGFR-2 via new sulfonamide-tethered isomeric triazole hybrids; Microwave-assisted synthesis, computational studies and evaluation
Reda Aouad, Mohamed; Almehmadi, Meshal A.; Faleh Albelwi, Fawzia; Teleb, Mohamed; Tageldin, Gina N.; Abu-Serie, Marwa M.; Hagar, Mohamed; Rezki, Nadjet
Bioorganic Chemistry (2022105816 doi
 
Design, Synthesis and Anti-Mycobacterium tuberculosis Evaluation of New Thiazolidin-4-one and Thiazolo[3,2-a][1], [3], [5]triazine Derivatives
Younis, Mohamed H.; Mohammed, Eman R.; Mohamed, Abdalla R.; Abdel-Aziz, Marwa M.; Georgey, Hanan H.; Abdel Gawad, Nagwa M.
Bioorganic Chemistry (2022105807 doi
 
Design and Synthesis of Novel 1,3,4-Oxadiazole and 1,2,4-Triazole Derivatives as Cyclooxygenase-2 Inhibitors with Anti-inflammatory and Antioxidant Activity in LPS-stimulated RAW264.7 macrophages
Hamoud, Mohamed M. S.; Osman, Nermine A.; Rezq, Samar; A. A. Abd El-wahab, Hend; E. A. Hassan, Abdalla; Abdel-Fattah, Hanan A.; Romero, Damian G.; Ghanim, Amany M.
Bioorganic Chemistry (2022105808 doi
 
6-acrylic phenethyl ester-2-pyranone derivative induces apoptosis and G2/M arrest by targeting GRP94 in colorectal cancer
Hao, Mengjiao; Guo, Yijun; Zhang, Zhikang; Zhou, Huihao; Gu, Qiong; Xu, Jun
Bioorganic Chemistry (2022105802 doi
 
Discovery of a Novel GRPR Antagonist for Protection against Cisplatin-Induced Acute Kidney Injury
Yu, Ming-jun; Li, Chao; Deng, Sheng-song; Meng, Xiao-ming; Yao, Ri-sheng
Bioorganic Chemistry (2022105794 doi
 
Novel sulfonyl thiazolyl-hydrazone derivatives as EGFR inhibitors: Design, synthesis, biological evaluation and molecular docking studies
Farghaly, Thoraya A.; Abbas, Eman M. H.; Al-Soliemy, Amerah M.; Sabour, Rehab; Shaaban, Mohamed R.
Bioorganic Chemistry 121 (2022105684 doi
 
Discovery and structural optimization of 9-O-phenylsulfonyl-berberines as new lipid-lowering agents
Kong, Yuan; Yi, Yong-Jia; Liu, Xiao-Qing; Yu, Pan; Zhao, Lin-Guo; Li, Dong-Dong
Bioorganic Chemistry 121 (2022105665 doi
 
Design, synthesis, biological assessment, and in-Silico studies of 1,2,4-triazolo[1,5-a]pyrimidine derivatives as tubulin polymerization inhibitors
Mohamed, Heba S.; Amin, Noha H.; El-Saadi, Mohammed T.; Abdel-Rahman, Hamdy M.
Bioorganic Chemistry 121 (2022105687 doi
 
Design, synthesis, anti-inflammatory evaluation and molecular docking of novel thiophen-2-ylmethylene-based derivatives as potential TNF-α production inhibitors
Dawood, Dina H.; Nossier, Eman S.; Abdelhameed, Mohamed F.; Asaad, Gihan F.; Abd El-Rahman, Sahar S.
Bioorganic Chemistry (2022105726 doi
 
Design, synthesis, and pharmacological evaluation of novel and selective COX-2 inhibitors based on celecoxib scaffold supported with in vivo anti-inflammatory activity, ulcerogenic liability, ADME profiling and docking study
Abdellatif, Khaled R. A.; Abdelall, Eman K. A.; Elshemy, Heba A. H.; Philoppes, John N.; Hassanein, Emad H. M.; Kahk, Nesma M.
Bioorganic Chemistry 120 (2022105627 doi
 
Design, synthesis, antitumor, and VEGFR-2 inhibition activities of novel 4-anilino-2-vinyl-quinazolines: Molecular modeling studies
Hamdi, Abdelrahman; El-Shafey, Hamed W.; Othman, Dina I. A.; El-Azab, Adel S.; AlSaif, Nawaf A.; A.-M. Abdel-Aziz, Alaa
Bioorganic Chemistry (2022105710 doi
 
Discovery of new pyrimido[5,4-c]quinolines as potential antiproliferative agents with multitarget actions: Rapid synthesis, docking, and ADME studies
Mekheimer, Ramadan A.; Allam, Samar M. R.; Al-Sheikh, Mariam A.; Sh. Moustafa, Moustafa; Al-Mousawi, Saleh M.; Mostafa, Yaser A.; Youssif, Bahaa G. M.; Gomaa, Hesham A. M.; Hayallah, Alaa M.; Abdelaziz, Mohamed; Sadek, Kamal U.
Bioorganic Chemistry (2022105693 doi
 
Revealing 2-Dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as Sphingosine Kinase 2 inhibitors: some hints on the structural basis for selective inhibition
Corro-Morón, Macarena; Granell, Albert; Ivanova, Varbina; Domingo, Elena; Beltrán-Debón, Raúl; Barril, Xavier; Sanz, Maria-Jesus; Isabel Matheu, M.; Castillón, Sergio; Díaz, Yolanda
Bioorganic Chemistry (2022105668 doi
 
Synthesis and identification of a novel skeleton of N-(pyridin-3-yl) proline as a selective CDK4/6 inhibitor with anti-breast cancer activities
Liang, Jing-wei; Li, Wan-qiu; Nian, Qing-yang; Xie, Si-hua; Yang, Lulu; Meng, Fan-hao
Bioorganic Chemistry 119 (2022105547 doi
 
Structure-based design and synthesis of conformationally constrained derivatives of methyl-piperidinopyrazole (MPP) with estrogen receptor (ER) antagonist activity
Ragab, Mahmoud A.; Elagawany, Mohamed; Daabees, Hoda; Ahmed, Al-Shaimaa F.; Awad, Eman M.; Billon, Cyrielle; Elgendy, Bahaa; Abouzid, Khaled A. M.; Kassab, Shaymaa E.
Bioorganic Chemistry 119 (2022105554 doi
 
Discovery of urease inhibitory effect of sulfamate derivatives: Biological and computational studies
Zaib, Sumera; Tayyab Younas, Muhammad; Zaraei, Seyed-Omar; Khan, Imtiaz; Anbar, Hanan S.; El-Gamal, Mohammed I.
Bioorganic Chemistry 119 (2022105545 doi
 
Design, synthesis, in vitro antiproliferative evaluation and in silico studies of new VEGFR-2 inhibitors based on 4-piperazinylquinolin-2(1H)-one scaffold
Hassan, Abdelfattah; Badr, Mohamed; Abdelhamid, Dalia; Hassan, Heba A.; Abourehab, Mohammed A. S.; El-Din A. Abuo-Rahma, Gamal
Bioorganic Chemistry (2022105631 doi
 
New Cell Cycle Checkpoint Pathways Regulators with 2-Oxo-indoline Scaffold as Potential Anticancer Agents: Design, Synthesis, Biological Activities and In Silico Studies
Abd El-wahab, Hend A. A.; Mansour, Hany S.; Ali, Ahmed M.; El-Awady, Raafat; Aboul-Fadl, Tarek
Bioorganic Chemistry (2022105622 doi
 
Design, synthesis and evaluation of anticancer activity of new pyrazoline derivatives by down-regulation of VEGF: Molecular docking and apoptosis inducing activity
Hassan, Rasha A.; Emam, Soha H.; Hwang, Dukhyun; Kim, Gun-Do; Hassanin, Soha O.; Khalil, Mona G.; Abdou, Amr M.; Sonousi, Amr
Bioorganic Chemistry 118 (2022105487 doi
 
Is there a common allosteric binding site for G-protein coupled receptors?
Malik, Faisal; Li, Zhijun
Journal of Computer-Aided Molecular Design (2022doi
 
Refaey, Mohamed S.; Abouelela, Mohamed E.; El-Shoura, Ehab A. M.; Alkhalidi, Hala M.; Fadil, Sana A.; Elhady, Sameh S.; Abdelhameed, Reda F. A.
Molecules 27 (6) (2022doi
 
The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding
Amusengeri, Arnold; Khan, Asifullah; Tastan Bishop, Özlem
Molecules 27 (3) (2022doi
 
Virtual Screening, Synthesis and Biological Evaluation of Streptococcus mutans Mediated Biofilm Inhibitors
Atta, Lubna; Khalil, Ruqaiya; Khan, Khalid M.; Zehra, Moatter; Saleem, Faiza; Nur-e-Alam, Mohammad; Ul-Haq, Zaheer
Molecules 27 (4) (2022doi
 
Synthesis, Characterization, and In Vivo Study of Some Novel 3,4,5-Trimethoxybenzylidene-hydrazinecarbothioamides and Thiadiazoles as Anti-Apoptotic Caspase-3 Inhibitors
Mostafa, Sara M.; Aly, Ashraf A.; Bräse, Stefan; Nieger, Martin; Abdelhafez, Sara M.; Abdelzaher, Walaa Y.; Abdelhafez, El-Shimaa M. N.
Molecules 27 (7) (2022doi
 
Novel Pyridothienopyrimidine Derivatives: Design, Synthesis and Biological Evaluation as Antimicrobial and Anticancer Agents
Mohi El-Deen, Eman M.; Anwar, Manal M.; El-Gwaad, Amina A. Abd; Karam, Eman A.; El-Ashrey, Mohamed K.; Kassab, Rafika R.
Molecules 27 (3) (2022doi
 
Evaluation of 2-Thioxoimadazolidin-4-one Derivatives as Potent Anti-Cancer Agents through Apoptosis Induction and Antioxidant Activation: In Vitro and In Vivo Approaches
Nafie, Mohamed S.; Khodair, Ahmed I.; Hassan, Hebat Allah Y.; El-Fadeal, Noha M. Abd; Bogari, Hanin A.; Elhady, Sameh S.; Ahmed, Safwat A.
Molecules 27 (1) (2022doi
 
Antiviral Efficacy of Selected Natural Phytochemicals against SARS-CoV-2 Spike Glycoprotein Using Structure-Based Drug Designing
Aloufi, Bandar H.; Snoussi, Mejdi; Sulieman, Abdel Moneim E.
Molecules 27 (8) (2022doi
 
Design and Synthesis of Arylpiperazine Serotonergic/Dopaminergic Ligands with Neuroprotective Properties
Mastromarino, Margherita; Niso, Mauro; Abate, Carmen; Proschak, Ewgenij; Dubiel, Mariam; Stark, Holger; Castro, Marián; Lacivita, Enza; Leopoldo, Marcello
Molecules 27 (4) (2022doi
 
QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents
Alomari, Fatimah Y.; Sharfalddin, Abeer A.; Abdellattif, Magda H.; Domyati, Doaa; Basaleh, Amal S.; Hussien, Mostafa A.
Molecules 27 (3) (2022doi
 
Bioactive PKS–NRPS Alkaloids from the Plant-Derived Endophytic Fungus Xylaria arbuscula
Wang, Ya; Zhao, Sinan; Guo, Tao; Li, Li; Li, Tantan; Wang, Anqi; Zhang, Dandan; Wang, Yanlei; Sun, Yi
Molecules 27 (1) (2022doi
 
Isolation, Structure Elucidation and Antimicrobial Evaluation of Natural Pentacyclic Triterpenoids and Phytochemical Investigation of Different Fractions of Ziziphus spina-christi (L.) Stem Bark Using LCHRMS Analysis
Ads, Essam N.; Hassan, Syed I.; Rajendrasozhan, Saravanan; Hetta, Mona H.; Aly, Shaza H.; Ali, Mohamed A.
Molecules 27 (6) (2022doi
 
Potential Anticancer Activity of the Furanocoumarin Derivative Xanthotoxin Isolated from Ammi majus L. Fruits: In Vitro and In Silico Studies
Issa, Marwa Y.; Elshal, Mohamed F.; Fathallah, Noha; Abdelkawy, Mostafa A.; Bishr, Mokhtar; Salama, Osama; Abulfadl, Yasmin S.
Molecules 27 (3) (2022doi
 
Novel Big Data-Driven Machine Learning Models for Drug Discovery Application
Sripriya Akondi, Vishnu; Menon, Vineetha; Baudry, Jerome; Whittle, Jana
Molecules 27 (3) (2022doi
 
Inhibition of Aldose Reductase by Ginsenoside Derivatives via a Specific Structure Activity Relationship with Kinetics Mechanism and Molecular Docking Study
Ali, Md Y.; Zaib, Sumera; Jannat, Susoma; Khan, Imtiaz; Rahman, M. M.; Park, Seong K.; Chang, Mun S.
Molecules 27 (7) (2022doi
 
Interaction Characterization of a Tyrosine Kinase Inhibitor Erlotinib with a Model Transport Protein in the Presence of Quercetin: A Drug–Protein and Drug–Drug Interaction Investigation Using Multi-Spectroscopic and Computational Approaches
Wani, Tanveer A.; Alanazi, Mohammed M.; Alsaif, Nawaf A.; Bakheit, Ahmed H.; Zargar, Seema; Alsalami, Ommalhasan M.; Khan, Azmat A.
Molecules 27 (4) (2022doi
 
Synthesis, Characterization, Biological Evaluation and DNA Interaction Studies of 4-Aminophenol Derivatives: Theoretical and Experimental Approach
Rafique, Bushra; Kalsoom, Saima; Sajini, Abdulrahim A.; Ismail, Hammad; Iqbal, Mudassir
Molecules 27 (4) (2022doi
 
Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2′-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs
Eissa, Ibrahim H.; Alesawy, Mohamed S.; Saleh, Abdulrahman M.; Elkaeed, Eslam B.; Alsfouk, Bshra A.; El-Attar, Abdul-Aziz M. M.; Metwaly, Ahmed M.
Molecules 27 (7) (2022doi
 
A2A Adenosine Receptor Antagonists: Are Triazolotriazine and Purine Scaffolds Interchangeable?
Spinaci, Andrea; Lambertucci, Catia; Buccioni, Michela; Dal Ben, Diego; Graiff, Claudia; Barbalace, Maria C.; Hrelia, Silvana; Angeloni, Cristina; Tayebati, Seyed K.; Ubaldi, Massimo; Masi, Alessio; Klotz, Karl-Norbert; Volpini, Rosaria; Marucci, Gabriella
Molecules 27 (8) (2022doi
 
Enhancing the Anticancer Potential of Targeting Tumor-Associated Metalloenzymes via VEGFR Inhibition by New Triazolo[4,3-a]pyrimidinone Acyclo C-Nucleosides Multitarget Agents
Abd Al Moaty, Mohamed N.; El Ashry, El S.; Awad, Laila F.; Ibrahim, Nihal A.; Abu-Serie, Marwa M.; Barakat, Assem; Altowyan, Mezna S.; Teleb, Mohamed
Molecules 27 (8) (2022doi
 
Attenuation of Scopolamine-Induced Amnesia via Cholinergic Modulation in Mice by Synthetic Curcumin Analogs
Hussain, Haya; Ahmad, Shujaat; Shah, Syed W.; Ullah, Abid; Ali, Niaz; Almehmadi, Mazen; Ahmad, Manzoor; Khalil, Atif A.; Jamal, Syed B.; Ahmad, Hanif; Halawi, Mustafa
Molecules 27 (8) (2022doi
 
Novel 1,2,3-Triazole-Coumarin Hybrid Glycosides and Their Tetrazolyl Analogues: Design, Anticancer Evaluation and Molecular Docking Targeting EGFR, VEGFR-2 and CDK-2
El-Sayed, Wael A.; Alminderej, Fahad M.; Mounier, Marwa M.; Nossier, Eman S.; Saleh, Sayed M.; Kassem, Asmaa F.
Molecules 27 (7) (2022doi
 
Sesquiterpene Lactones with Dual Inhibitory Activity against the Trypanosoma brucei Pteridine Reductase 1 and Dihydrofolate Reductase
Possart, Katharina; Herrmann, Fabian C.; Jose, Joachim; Costi, Maria P.; Schmidt, Thomas J.
Molecules 27 (1) (2022doi
 
Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition
Faisal, Shah; Badshah, Syed L.; Kubra, Bibi; Sharaf, Mohamed; Emwas, Abdul-Hamid; Jaremko, Mariusz; Abdalla, Mohnad
Molecules 27 (1) (2022doi
 
Identification of α-Glucosidase Inhibitors from Scutellaria edelbergii: ESI-LC-MS and Computational Approach
Shah, Muddaser; Rahman, Hazir; Khan, Ajmal; Bibi, Shabana; Ullah, Obaid; Ullah, Saeed; Ur Rehman, Najeeb; Murad, Waheed; Al-Harrasi, Ahmed
Molecules 27 (4) (2022doi
 
A New Oxadiazole-Based Topsentin Derivative Modulates Cyclin-Dependent Kinase 1 Expression and Exerts Cytotoxic Effects on Pancreatic Cancer Cells
Pecoraro, Camilla; Parrino, Barbara; Cascioferro, Stella; Puerta, Adrian; Avan, Amir; Peters, Godefridus J.; Diana, Patrizia; Giovannetti, Elisa; Carbone, Daniela
Molecules 27 (1) (2022doi
 
Design, Synthesis, Pharmacodynamic and In Silico Pharmacokinetic Evaluation of Some Novel Biginelli-Derived Pyrimidines and Fused Pyrimidines as Calcium Channel Blockers
Farghaly, Ahmed M.; Rizk, Ola H.; Darwish, Inas; Hamza, Manal; Altowyan, Mezna S.; Barakat, Assem; Teleb, Mohamed
Molecules 27 (7) (2022doi
 
Microwave-Assisted Synthesis, Biological Activity Evaluation, Molecular Docking, and ADMET Studies of Some Novel Pyrrolo [2,3-b] Pyrrole Derivatives
Kamel, Moumen S.; Belal, Amany; Aboelez, Moustafa O.; Shokr, E. Kh; Abdel-Ghany, H.; Mansour, Hany S.; Shawky, Ahmed M.; El-Remaily, Mahmoud A.
Molecules 27 (7) (2022doi
 
PCSK9 as a Target for Development of a New Generation of Hypolipidemic Drugs
Kuzmich, Nikolay; Andresyuk, Elena; Porozov, Yuri; Tarasov, Vadim; Samsonov, Mikhail; Preferanskaya, Nina; Veselov, Valery; Alyautdin, Renad
Molecules 27 (2) (2022doi
 
Jumping From Fragment To Drug Via Smart Scaffolds
Farahani, Majid D.; França, Tanos C. C.; Alapour, Saba; Shahout, Fatma; Boulon, Richard; Iddir, Mustapha; Maddalena, Michael; Ayotte, Yann; Laplante, Steven R.
ChemMedChem n/a (n/a) (2022doi
 
Scaffold hopping from amodiaquine to novel Nurr1 agonist chemotypes via microscale analogue libraries
Willems, Sabine; Müller, Marcel; Ohrndorf, Julia; Heering, Jan; Proschak, Ewgenij; Merk, Daniel
ChemMedChem n/a (n/a) (2022doi
 
Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach
Tran, Thi-Thuy-Nga; Tran, Que-Huong; Nguyen, Quoc-Thai; Le, Minh-Tri; Trinh, Dieu-Thuong Thi; Thai, Khac-Minh
PLOS ONE 17 (2) (2022e0264385 doi
 
In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism
Cannariato, Marco; Miceli, Marcello; Deriu, Marco Agostino
PLOS ONE 17 (7) (2022e0270955 doi
 
Biocidal action, characterization, and molecular docking of Mentha piperita (Lamiaceae) leaves extract against Culex quinquefasciatus (Diptera: Culicidae) larvae
Iqbal, Attiya; Qureshi, Naveeda Akhtar; Alhewairini, Saleh S.; Shaheen, Nargis; Hamid, Aneeqa; Qureshi, Muhammad Zahid
PLOS ONE 17 (7) (2022e0270219 doi
 
Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations
Tran, Que-Huong; Nguyen, Quoc-Thai; Vo, Nguyen-Quynh-Huong; Mai, Tan Thanh; Tran, Thi-Thuy-Nga; Tran, Thanh-Dao; Le, Minh-Tri; Trinh, Dieu-Thuong Thi; Thai, Khac-Minh
PLOS ONE 17 (4) (2022e0266632 doi
 
Design and synthesis of Nrf2-derived hydrocarbon stapled peptides for the disruption of protein-DNA-interactions
Wiedemann, Bianca; Kamps, Dominic; Depta, Laura; Weisner, Jörn; Cvetreznik, Jana; Tomassi, Stefano; Gentz, Sascha; Hoffmann, Jan-Erik; Müller, Matthias P.; Koch, Oliver; Dehmelt, Leif; Rauh, Daniel
PLOS ONE 17 (6) (2022e0267651 doi
 
The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase
Rehman, Sidra; Ali Ashfaq, Usman; Sufyan, Muhammad; Shahid, Imran; Ijaz, Bushra; Hussain, Mureed
PLOS ONE 17 (3) (2022e0264074 doi
 
Unraveling the Tomaralimab Epitope on the Toll-like Receptor 2 via Molecular Dynamics and Deep Learning
Ahmad, Bilal; Choi, Sangdun
ACS Omega (2022doi
 
Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction
Asahara, Ryosuke; Miyao, Tomoyuki
ACS Omega (2022doi
 
Synthesis and Biological Evaluation of Arylamide Sulphonate Derivatives as Ectonucleotide Pyrophosphatase/Phosphodiesterase-1 and -3 Inhibitors
Ullah, Saif; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed
ACS Omega (2022doi
 
Synthesis and Antiproliferative Activity of a New Series of Mono- and Bis(dimethylpyrazolyl)-s-triazine Derivatives Targeting EGFR/PI3K/AKT/mTOR Signaling Cascades
Shawish, Ihab; Barakat, Assem; Aldalbahi, Ali; Malebari, Azizah M.; Nafie, Mohamed S.; Bekhit, Adnan A.; Albohy, Amgad; Khan, Alamgir; Ul-Haq, Zaheer; Haukka, Matti; de la Torre, Beatriz G.; Albericio, Fernando; El-Faham, Ayman
ACS Omega (2022doi
 
Synthesis of Novel Phthalazinedione-Based Derivatives with Promising Cytotoxic, Anti-bacterial, and Molecular Docking Studies as VEGFR2 Inhibitors
El Rayes, Samir M.; El Enany, Gaber; Ali, Ibrahim A. I.; Ibrahim, Wessam; Nafie, Mohamed S.
ACS Omega (2022doi
 
Efficient and Recoverable Bio-Organic Catalyst Cysteine for Synthesis, Docking Study, and Antifungal Activity of New Bio-Active 3,4-Dihydropyrimidin-2(1H)-ones/thiones Under Microwave Irradiation
Elkanzi, Nadia A. A.; Kadry, Asmaa M.; Ryad, Rasha M.; Bakr, Rania B.; Ali El-Remaily, Mahmoud Abd El Aleem Ali; Ali, Ali M.
ACS Omega (2022doi
 
Genome-wide Meta-analysis Reveals New Gene Signatures and Potential Drug Targets of Hypertension
Ali, Fawad; Khan, Arifullah; Muhammad, Syed Aun; Abbas, Syed Qamar; Hassan, Syed Shams ul; Bungau, Simona
ACS Omega (2022doi
 
First-in-Class Star-Shaped Triazine Dendrimers Endowed with MMP-9 Inhibition and VEGF Suppression Capacity: Design, Synthesis, and Anticancer Evaluation
Haiba, Nesreen S.; Khalil, Hosam H.; Bergas, Ahmed; Abu-Serie, Marwa M.; Khattab, Sherine N.; Teleb, Mohamed
ACS Omega (2022doi
 
Harnessing ROS-Induced Oxidative Stress for Halting Colorectal Cancer via Thiazolidinedione-Based SOD Inhibitors
Abd Al Moaty, Mohamed Nabil; El Ashry, El Sayed H.; Awad, Laila Fathy; Mostafa, Asmaa; Abu-Serie, Marwa M.; Teleb, Mohamed
ACS Omega (2022doi
 
Identifying RO9021 as a Potential Inhibitor of PknG from Mycobacterium tuberculosis: Combinative Computational and In Vitro Studies
Arica-Sosa, Alicia; Alcántara, Roberto; Jiménez-Avalos, Gabriel; Zimic, Mirko; Milón, Pohl; Quiliano, Miguel
ACS Omega (2022doi
 
4-Chlorophenyl-N-furfuryl-1,2,4-triazole Methylacetamides as Significant 15-Lipoxygenase Inhibitors: an Efficient Approach for Finding Lead Anti-inflammatory Compounds
Yasin, Muhammad; Shahid, Wardah; Ashraf, Muhammad; Saleem, Muhammad; Muzaffar, Saima; Aziz ur, Rehman; Ejaz, Syed Abid; Saeed, Amna; Majer, Thomas; Bhattarai, Keshab; Riaz, Naheed
ACS Omega (2022doi
 
Biological Evaluation, Molecular Docking Analyses, and ADME Profiling of Certain New Quinazolinones as Anti-colorectal Agents
El-Sayed, Nahed N. E.; Almaneai, Norah M.; Ben Bacha, Abir; El-Ashrey, Mohamed K.; Al-Zaben, Maha I.; Almarhoon, Zainab M.
ACS Omega (2022doi
 
Novel QSAR Approach for a Regression Model of Clearance That Combines DeepSnap-Deep Learning and Conventional Machine Learning
Mamada, Hideaki; Nomura, Yukihiro; Uesawa, Yoshihiro
ACS Omega (2022doi
 
Potential Inhibitors of CYP51 Enzyme in Dermatophytes by Red Sea Soft Coral Nephthea sp.: In Silico and Molecular Networking Studies
Hassan, Nevine H.; El-Hawary, Seham S.; Emam, Mahmoud; Rabeh, Mohamed A.; Abdelmohsen, Usama Ramadan; Selim, Nabil M.
ACS Omega (2022doi
 
ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement
Wang, Haoqi; Mulgaonkar, Nirmitee; Pérez, Lisa M.; Fernando, Sandun
ACS Omega (2022doi
 
Therapeutical Potential of Imines; Synthesis, Single Crystal Structure, Computational, Molecular Modeling, and ADMET Evaluation
Tatlidil, Digdem; Raza, Muhammad Asam; Dege, Necmi; Agar, Aysen Alaman; Farwa, Umme; Rehman, Shafiq Ur
ACS Omega (2022doi
 
Antiproliferative Activity of Some Newly Synthesized Substituted Nicotinamides Candidates Using Pyridine-2(1H) thione Derivatives as Synthon
Elnaggar, Dina H.; Mohamed, Ashraf M.; Abdel Hafez, Naglaa A.; Azab, Mohamed E.; Elasasy, Manar E. A.; Awad, Hanem M.; Farghaly, Thoraya A.; Amr, Abd El-Galil E.
ACS Omega (2022doi
 
New Benzimidazole-, 1,2,4-Triazole-, and 1,3,5-Triazine-Based Derivatives as Potential EGFRWT and EGFRT790M Inhibitors: Microwave-Assisted Synthesis, Anticancer Evaluation, and Molecular Docking Study
Hashem, Heba E.; Amr, Abd El-Galil E.; Nossier, Eman S.; Anwar, Manal M.; Azmy, Eman M.
ACS Omega (2022doi
 
Exploration of Nitroaromatic Antibiotics via Sanger’s Reagent: Synthesis, In Silico, and Antimicrobial Evaluation
Ayoup, Mohammed Salah; Rabee, Ahmed R.; Abdel-Hamid, Hamida; Harras, Marwa F.; El Menofy, Nagwan G.; Ismail, Magda M. F.
ACS Omega (2022doi
 
Novel TRPV1 Modulators with Reduced Pungency Induce Analgesic Effects in Mice
Treat, Anny; Henri, Vianie; Liu, Junke; Shen, Joyce; Gil-Silva, Mauricio; Morales, Alejandro; Rade, Avaneesh; Tidgewell, Kevin Joseph; Kolber, Benedict; Shen, Young
ACS Omega (2022doi
 
Synthesis and evaluation of carbamate derivatives as fatty acid amide hydrolase and monoacylglycerol lipase inhibitors
Jaiswal, Shivani; Gupta, Garima; Ayyannan, Senthil R.
Archiv der Pharmazie n/a (n/a) (2022e2200081 doi
 
Tandem synthesis, cytotoxicity, and in silico study of new 1,3,4-oxadiazoles as potential thymidylate synthase inhibitors
Sanad, Sherif M. H.; Mekky, Ahmed E. M.; Ahmed, Ahmed A. M.
Archiv der Pharmazie n/a (n/a) (2022e2200170 doi
 
New [1,2,4]triazolo[4,3-c]quinazoline derivatives as vascular endothelial growth factor receptor-2 inhibitors and apoptosis inducers: Design, synthesis, docking, and antiproliferative evaluation
Azab, Ahmed E.; Alesawy, Mohamed S.; Eldehna, Wagdy M.; Elwan, Alaa; Eissa, Ibrahim H.
Archiv der Pharmazie n/a (n/a) (2022e2200133 doi
 
The medicinal perspective of 2,4-thiazolidinediones based ligands as antimicrobial, antitumor and antidiabetic agents: A review
Singh, Gurpreet; Kajal, Kumari; Pradhan, Tathagata; Bhurta, Deendyal; Monga, Vikramdeep
Archiv der Pharmazie n/a (n/a) (2022e2100517 doi
 
Insights into modulating the monastrol scaffold: Development of new pyrimidinones as Eg5 inhibitors with anticancer activity
Thabit, Mohamed G.; Mostafa, Amany S.; Selim, Khalid B.; Elsayed, Magda A. A.; Nasr, Magda N. A.
Archiv der Pharmazie n/a (n/a) (2022e2200029 doi
 
Exploring ibuprofen derivatives as α-glucosidase and lipoxygenase inhibitors: Cytotoxicity and in silico studies
Daud, Saima; Abid, Obaid-ur-Rahman; Sardar, Asma; Abdullah, Shawana; Shahid, Wardah; Ashraf, Muhammad; Ejaz, Syeda Abida; Saeed, Amna; Shah, Basit Ali; Niaz, Basit
Archiv der Pharmazie n/a (n/a) (2022e2200013 doi
 
New 1H-indole-2,3-dione 3-thiosemicarbazones with 3-sulfamoylphenyl moiety as selective carbonic anhydrase inhibitors
Eraslan-Elma, Pınar; Akdemir, Atilla; Berrino, Emanuela; Bozdağ, Murat; Supuran, Claudiu T.; Karalı, Nilgün
Archiv der Pharmazie n/a (n/a) (2022e2200023 doi
 
New pyrimidine/thiazole hybrids endowed with analgesic, anti-inflammatory, and lower cardiotoxic activities: Design, synthesis, and COX-2/sEH dual inhibition
Abdel-Aziz, Salah A.; Taher, Ehab S.; Lan, Ping; El-Koussi, Nawal A.; Salem, Ola I. A.; Gomaa, Hesham A. M.; Youssif, Bahaa G. M.
Archiv der Pharmazie n/a (n/a) (2022e2200024 doi
 
Isatin thiazoles as antidiabetic: Synthesis, in vitro enzyme inhibitory activities, kinetics, and in silico studies
Solangi, Mehwish; Kanwal; Khan, Khalid M.; Chigurupati, Sridevi; Saleem, Faiza; Qureshi, Urooj; Ul-Haq, Zaheer; Jabeen, Almas; Felemban, Shatha G.; Zafar, Fatima; Perveen, Shahnaz; Taha, Muhammad; Bhatia, Saurabh
Archiv der Pharmazie n/a (n/a) (2022e2100481 doi
 
Synergistic effect of compounds directed to triosephosphate isomerase, a combination to develop drug against trichomoniasis
Benítez-Cardoza, Claudia G.; Brieba, Luis G.; Arroyo, Rossana; Rojo-Domínguez, Arturo; Vique-Sánchez, José L.
Archiv der Pharmazie n/a (n/a) (2022e2200046 doi
 
New 1,3,4-oxadiazoles linked with the 1,2,3-triazole moiety as antiproliferative agents targeting the EGFR tyrosine kinase
Mahmoud, Mohamed A.; Mohammed, Anber F.; Salem, Ola I. A.; Gomaa, Hesham A. M.; Youssif, Bahaa G. M.
Archiv der Pharmazie n/a (n/a) (2022e2200009 doi
 
Antibacterial and anticancer profiling of new benzocaine derivatives: Design, synthesis, and molecular mechanism of action
El-Zahabi, Heba S. A.; Nossier, Eman S.; Mousa, Safya M.; Hassan, Heba; Shalaby, A. L. Shimaa G.; Arafa, Reem K.
Archiv der Pharmazie n/a (n/a) (2022e2100451 doi
 
Molecular modeling and docking studies of new antioxidant pyrazole-thiazole hybrids
Alia Abdulaziz, Alfi; Alharbi, Arwa; Qurban, Jihan; Abualnaja, Matokah M.; Abumelha, Hana M.; Saad, Fawaz A.; El-Metwaly, Nashwa M.
Journal of Molecular Structure 1267 (2022133582 doi
 
Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I), Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in silico approach as potential tools against SARS-CoV-2
Aly, Ashraf A.; Abdallah, Elham M.; Ahmed, Salwa A.; Rabee, Mai M.; Abdelhafez, El-Shimaa M. N.
Journal of Molecular Structure 1265 (2022133480 doi
 
Synthesis, anti-cancer activity, gene expression and docking stimulation of 2-thioxoimidazolidin-4-one derivatives
Elsayed, Ghada H.; Fahim, Asmaa M.; Khodair, Ahmed I.
Journal of Molecular Structure 1265 (2022133401 doi
 
Design, synthesis, docking study, and anticancer evaluation of novel bis-thiazole derivatives linked to benzofuran or benzothiazole moieties as PI3k inhibitors and apoptosis inducers
Radwan, Ibrahim Taha; Elwahy, Ahmed H. M.; Darweesh, Ahmed F.; Sharaky, Marwa; Bagato, Noha; Khater, Hanem Fathy; Salem, Mostafa E.
Journal of Molecular Structure 1265 (2022133454 doi
 
Synthesis, characterization and molecular docking studies of phenoxyimine based ligands: Cytotoxicity, hemolytic activity and antioxidant assessment
Sajjan, Vinodkumar P.; Anigol, Lakkappa B.; Gurubasavaraj, Prabhuodeyara M.; Kotresha, D.; Pradhan, S. S.; Venkatesh, S.; Patil, Dhanashree
Journal of Molecular Structure 1265 (2022133457 doi
 
Identification of (S)-10-Hydroxycamptothecin as a potent BRD4 inhibitor for treating triple-negative breast cancer
Si, Pilei; Chen, Haijun; Liu, Jiquan; Zhang, Enzhao; Li, Chengzhen; Gu, Jiaojiao; Wang, Ruoyan; Li, Wentao
Journal of Molecular Structure 1265 (2022133366 doi
 
Design, Synthesis, Molecular Docking and Antimicrobial Activities of Novel Triazole-ferulic acid ester Hybrid Carbohydrates
Tashkandi, Nada Y.; Al-Amshany, Zahra M.; Hassan, Nasser A.
Journal of Molecular Structure (2022133832 doi
 
Some 2-(4-bromophenoxymethyl)-6-iodo-3-substituted quinazolin-4(3H)ones: Synthesis, cytotoxic activity, EGFR inhibition and molecular docking
Abbas, Safinaz E. S.; Abdel-Gawad, Nagwa M.; George, Riham F.; Elyazid, Mohamed G. Abu; Zaater, Marwa A.; El-Ashrey, Mohamed K.
Journal of Molecular Structure (2022133851 doi
 
Synthesis, molecular docking and enzyme inhibitory approaches of some new chalcones engrafted pyrazole as potential antialzheimer, antidiabetic and antioxidant agents
Islam, Mohammad Shahidul; Al-Majid, Abdullah Mohammed; Sholkamy, Essam Nageh; Yousuf, Sammer; Ayaz, Muhammad; Nawaz, Asif; Wadood, Abdul; Rehman, Ashfaq Ur; Verma, Ved Prakash; Bari, Ahmed; Haukka, Matti; Soliman, Saied M.; Barakat, Assem
Journal of Molecular Structure (2022133843 doi
 
Identification of a novel off-target of paroxetine: possible role in sexual dysfunction induced by this SSRI antidepressant drug
Giatti, Silvia; Domizio, Alessandro Di; Diviccaro, Silvia; Cioffi, Lucia; Marmorini, Iacopo; Falvo, Eva; Caruso, Donatella; Contini, Alessandro; Melcangi, Roberto Cosimo
Journal of Molecular Structure (2022133690 doi
 
Antiparallel π∙∙∙π and C−H∙∙∙H−C Contacts in a Novel Zn(II) Coordination Solid involving π-hole Tetrel Bonding Interactions: A Combined Experimental and Theoretical Study, Hirshfeld Surface Analysis, Molecular Docking and Potential Drug Property
Nashre-ul-Islam, Swah Mohd; Borah, Kamala Kanta; Öztürkkan, Füreya Elif; Raza, Muhammad Asam; Frontera, Antonio; Gil, Diego M.
Journal of Molecular Structure (2022133686 doi
 
Synthesis, characterization, DNA photocleavage, in silico and in vitro DNA/BSA binding properties of novel hexahydroquinolines
Ragheb, Mohamed A.; Omar, Rania Samy; Soliman, Marwa H.; Elwahy, Ahmed H. M.; Abdelhamid, Ismail A.
Journal of Molecular Structure (2022133628 doi
 
The Nucleoside Adenosine Inhibits Intracellular Microvascular α2C-Adrenoceptor Surface Trafficking
Shahwar, Dur e; Saeed, Maria; Hazrat, Hina; Javaid, Shafaq; Mohsin, Saima; Ul-Haq, Zaheer; Chotani, Maqsood A.
Journal of Molecular Structure (2022133637 doi
 
Adsorption of toxic and non-toxic metals with new model of CX[4]: Experimental and computational investigation, Spectroscopic, QTAIM, and Antibacterial activity analyses
Gassoumi, Bouzid; Dlala, Najet Aouled; Echabaane, Mosaab; Ghalla, Houcine; Zhou, Yang; Castro, María Eugenia; Melendez, Francisco Javier; Leila, Nouar; Madi, Fatiha; Chaabane, Rafik Ben
Journal of Molecular Structure (2022133618 doi
 
Novel pyrazole-oxadiazole hybrids possessing methanesulphonyl pharmacophore with good gastric safety profile: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory activity and histopathological studies
Abdellatif, Khaled R. A.; Abdelall, Eman K. A.; Lamie, Phoebe F.; Labib, Madlen B.; Abdelhakeem, Marwa M.; Abdel-Fattah, Maha M.; El-Nahaas, El-Shaymaa
Journal of Molecular Structure (2022133529 doi
 
Synthesis, anti-inflammatory properties, molecular modelling and potential COX-2, TNF-α, PGE2 and IL1β inhibitors of pyrazole-based scaffolds
Srour, Aladdin M.; Fahmy, Hoda H.; Khater, Mai A.; Zarie, Eman S.; Mohamed, Sherif S.; Abdelhameed, Mohamed F.
Journal of Molecular Structure (2022133499 doi
 
Benzophenone and coumarin derivatives as 3-CLPro inhibitors: Targeting cytokine storm through in silico and in vitro approaches
Malik, Hira Noor; Jabeen, Almas; Ashraf, Sajda; Haq, Zaheer Ul; Salar, Uzma; Arshia; Khan, Khalid Mohammed
Journal of Molecular Structure (2022133478 doi
 
Synthesis, antioxidant, antimicrobial, and molecular docking studies of some N-cinnamyl phenylacetamide and N-(3,7-dimethylocta-2,6-dien-1-yl) phenylacetamide derivatives
El-Zemity, Saad R.; Badawy, Mohamed E. I.; Esmaiel, Kareem E. E.; Badr, Mai M.
Journal of Molecular Structure (2022133411 doi
 
Substituted Piperidine as a Novel Lead Molecule for the treatment of Parkinson's disease: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Molecular Modeling
Khan, Bilal Ahmad; Rehman, Obaid ur; Alsfouk, Aisha A.; Ejaz, Syeda Abida; Channar, Pervaiz Ali; Saeed, Aamer; Ghafoor, Awais; Ujan, Rabail; Mughal, Ehsan Ullah; Kumar, Rajesh; Yousuf, Sammar; Hökelek, Tuncer
Journal of Molecular Structure (2022133350 doi
 
Design, Synthesis, Crystal Structures, Computational Studies, in vitro and in silico Monoamine Oxidase-A&B Inhibitory Activity of Two Novel S-Benzyl Dithiocarbamates
Khan, Bilal Ahmad; Hamdani, Syeda Shamila; Ahmed, Muhammad Naeem; Rashid, Umer; Hameed, Shahid; Ibrahim, Mahmoud A. A.; Iqbal, Jamshaid; Granados, Cristian C.; Macías, Mario A.
Journal of Molecular Structure (2022133317 doi
 
Synthesis, spectroscopic, DFT calculations, biological activities and molecular docking studies of new isoxazolone, pyrazolone, triazine, triazole and amide derivatives
Anwer, Kurls E.; Sayed, Galal H.; Ramadan, Ramadan M.
Journal of Molecular Structure 1256 (2022132513 doi
 
Synthesis of Benzofuran–Based Schiff Bases as Anti-Diabetic Compounds and Their Molecular Docking Studies
Adalat, Bushra; Rahim, Fazal; Taha, Muhammad; Hayat, Shawkat; Iqbal, Naveed; Ali, Zarshad; Shah, Syed Adnan Ali; Wadood, Abdul; Rehman, Ashfaq Ur; Khan, Khalid Mohammed
Journal of Molecular Structure (2022133287 doi
 
Nitroimidazole-sulfonamides as carbonic anhydrase IX and XII inhibitors targeting tumor hypoxia: Design, synthesis, molecular docking and molecular dynamics simulation
Almatary, Aya M.; Husseiny, Walaa M. El; Selim, Khalid B.; Eisa, Hassan M. H.
Journal of Molecular Structure (2022133260 doi
 
An Unexpected Single Crystal Structure of Nickel(II) Complex: Spectral, DFT, NLO, Magnetic and Molecular Docking Studies
Derafa, Wassila; Aggoun, Djouhra; Messasma, Zakia; Houchi, Selma; Bouacida, Sofiane; Ourari, Ali
Journal of Molecular Structure (2022133190 doi
 
Evaluation of indole-picolinamide hybrid molecules as carbonic anhydrase-II inhibitors: Biological and computational studies
Zaib, Sumera; Khan, Imtiaz; Anbar, Hanan S.; Zaraei, Seyed-Omar; Sbenati, Rawan M.; Maryam, Hafiza Taha; Shah, Hamid Saeed; El-Gamal, Mohammed I.
Journal of Molecular Structure (2022133048 doi
 
Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies
Houchi, Selma; Messasma, Zakia
Journal of Molecular Structure (2022133032 doi
 
Synthesis and in vitro antibacterial activity of N-acylarylhydrazone-ciprofloxacin hybrids as novel fluoroquinolone derivatives
Yang, Ping; Luo, Jia-Bao; Wang, Zi-Zhou; Zhang, Li-Lei; Xie, Xiao-Bao; Shi, Qing-Shan; Zhang, Xin-Guo
Journal of Molecular Structure (2022133007 doi
 
Synthesis, in vitro cytotoxic activity, crystal structure, DFT, molecular docking study of some heterocyclic compounds incorporating benzo[f]chromene moieties
El-Mawgoud, H. K. A.; Radwan, H. A. M.; Fouda, Ahmed M.; El-Mariah, F.; Elhenawy, Ahmed A.; Amr, A. E.; Almehizia, Abdulrahman A.; Ghabbour, H. A.; El-Agrody, A. M.
Journal of Molecular Structure (2022132829 doi
 
Design, synthesis, and biological evaluation of novel (E)-1-arylethan-1-one O-((3-arylisoxazol-5-yl) methyl) oxime derivatives as potent non-nucleoside HBV inhibitors
Huang, Yunhou; Liu, Na; Ning, Qiuyue; Zhou, Min; Zang, Ning; Liang, Taoyuan; Wei, Wanxing
Journal of Molecular Structure (2022132789 doi
 
Synthesis, X-ray crystal structure, Hirshfeld analysis and computational investigation of bis(methylthio)acrylonitrile with antimicrobial and docking evaluation
Fahim, Asmaa M.; Ghabbour, Hazem A.; Kabil, Maha M.; Al-Rashood, Sara T.; Abdel-Aziz, Hatem A.
Journal of Molecular Structure (2022132793 doi
 
New preparation protocols for coumarin-thiosemicarbazone hybrids: Solid state characterization, and in silico/NMR studies of the Z/E isomerization equilibria in solution
Rostán, Santiago; Alvarez, Natalia; Veiga, Nicolás; Otero, Lucía; Mahler, Graciela
Journal of Molecular Structure 1251 (2022131980 doi
 
New 4-(arylidene)amino-1,2,4-traizole-5-thiol derivatives and their acyclo thioglycosides as α-glucosidase and α-amylase inhibitors: Design, synthesis, and molecular modelling studies
El Ashry, El Sayed H.; Farahat, Mohamed M. K.; Awad, Laila F.; Balbaa, Mahmoud; Yusef, Hoda; Badawy, Mohamed E. I.; Abd Al Moaty, Mohamed N.
Journal of Molecular Structure (2022132733 doi
 
Energy frameworks and Hirshfeld surface analysis of supramolecular features in three new phosphoric triamides: tuning the intermolecular interactions via the substituent effect
Gholamnezhad, Elham; Tarahhomi, Atekeh; der Lee, Arie van
Journal of Molecular Structure (2022132742 doi
 
Synthesis, Characterization, In-silico and In-vitro Investigation of Sulfonamide Based Esters
Danish, Muhammad; Bibi, Ayesha; Raza, Muhammad Asam; Arshad, Muhammad Nadeem; Asiri, Abdullah Mohamed
Journal of Molecular Structure (2022132711 doi
 
Synthesis, Biological Evaluation of Novel Thiopyrano[2,3-d]thiazoles Incorporating Arylsulfonate Moiety as Potential Inhibitors of Tubulin Polymerization, and Molecular Modeling Studies
Metwally, Nadia Hanafy; Badawy, Mohamed Ahmed; Okpy, Doha Samir
Journal of Molecular Structure (2022132648 doi
 
Novel fluorinated pyrazolo[1,5-a]pyrimidines: In a way from synthesis and docking studies to biological evaluation
Metwally, Nadia Hanafy; Abd-Elmoety, Ahmed Sabri
Journal of Molecular Structure (2022132590 doi
 
Combination of 2D and 3D-QSAR studies on DAPY and DANA derivatives as potent HIV-1 NNRTIs
Ding, Xiao; Kang, Dongwei; Sun, Lin; Zhan, Peng; Liu, Xinyong
Journal of Molecular Structure 1249 (2022131603 doi
 
Synthesis, Spectral Characterization, Antimicrobial Evaluation and Molecular docking studies on New Metal Complexes of Novel Schiff base derived from 4,6-dihydroxy-1,3-phenylenediethanone
Ahmed, Yasmine M.; Mohamed, Gehad G.
Journal of Molecular Structure (2022132496 doi
 
Stereoselective Synthesis of Novel Chiral Open-Chain D-Ribose and D-Glucose- Derived Nitrones through 1,3-Dipolar Cycloaddition of Maleimide and Maleic Acid and Investigation of Their Antimicrobial Activity Via Molecular Docking and ADMET studies
Adhreai, Arwa A. L.; Alsaeedy, Mohammed; Farooqui, Mazahar; Al-Timari, Usama
Journal of Molecular Structure (2022132481 doi
 
Synthetic account of indoles in search of potential anti-mycobacterial agents: A review and future insights
Bhakhar, Kaushikkumar A.; Sureja, Dipen K.; Dhameliya, Tejas M.
Journal of Molecular Structure 1248 (2022131522 doi
 
Synthesis, Single Crystal, In-Silico and In-Vitro Assessment of the Thiazolidinones
Aisha; Raza, Muhammad Asam; Farwa, Umme; Rashid, Umer; Maurin, Jan K.; Budzianowski, Armand
Journal of Molecular Structure (2022132384 doi
 
Theoretical studies, anticancer activity, and photovoltaic performance of newly synthesized carbazole-based dyes
Elmorsy, Mohamed R.; Abdel-Latif, Ehab; Gaffer, Hatem; Badawy, Safa A.; Fadda, Ahmed A.
Journal of Molecular Structure (2022132404 doi
 
Novel Quinoline Derivatives as Antitumor Agents Against HepG2 Cells: Synthesis, Characterization, in Silico, in Vitro and Docking Studies
Soliman, Mohamed Helmy Abdelhameed; Ali, Ibrahim Ahmed Ibrahim; El-Sakka, Sahar Said Ahmed; Mohamed, Omayma El-Sayed Abdel-Basset
Journal of Molecular Structure (2022132325 doi
 
Design, synthesis and biological evaluation of novel pyrazolone derivatives as selective butyrylcholinesterase inhibitors with antioxidant activity against Alzheimer's disease
Zhang, Zhipeng; Cheng, Maojun; Guo, Jie; Wan, Yang; Wang, Rikang; Fang, Yuanying; Jin, Yi; Xie, Sai-Sai; Liu, Jing
Journal of Molecular Structure (2022132319 doi
 
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase
Aboelnga, Mohamed M.; Gauld, James W.
Journal of Molecular Graphics and Modelling 115 (2022108224 doi
 
Mapping of Protein Binding Sites using clustering algorithms development of a pharmacophore based drug discovery tool
Braun, Jessica; Fayne, Darren
Journal of Molecular Graphics and Modelling (2022108228 doi
 
Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state
Thomas, Brittany N.; Parrill, Abby L.; Baker, Daniel L.
Journal of Molecular Graphics and Modelling 112 (2022108119 doi
 
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development
Castleman, P.; Szwabowski, G.; Bowman, D.; Cole, J.; Parrill, A. L.; Baker, D. L.
Journal of Molecular Graphics and Modelling 111 (2022108107 doi
 
DNA Framework-Programmed Ligand Positioning to Modulate the Targeting Performance
Gao, Mengqiu; Han, Zhihao; Zhou, Li; Li, Ping; Xu, Haoran; Gu, Yueqing; Ma, Yi
ACS Applied Materials & Interfaces (2022doi
 
Photoelectrochemical Properties, Machine Learning, and Symbolic Regression for Molecularly Engineered Halide Perovskite Materials in Water
Pan, Zheng; Zhou, Yinguo; Zhang, Lei
ACS Applied Materials & Interfaces (2022doi
 
Synergistic Behavior of Plant Proteins and Biobased Latexes in Bioplastic Food Packaging Materials: Experimental and Machine Learning Study
Patnode, Kristen; Rasulev, Bakhtiyor; Voronov, Andriy
ACS Applied Materials & Interfaces (2022doi
 
Albumin-Consolidated AIEgens for Boosting Glioma and Cerebrovascular NIR-II Fluorescence Imaging
Gao, Duyang; Li, Yaxi; Wu, Yayun; Liu, Yu; Hu, Dehong; Liang, Simin; Liao, Jiuling; Pan, Min; Zhang, Pengfei; Li, Kai; Liu, Xin; Zheng, Hairong; Sheng, Zonghai
ACS Applied Materials & Interfaces (2022doi
 
Synthesis of Sulfonated Copolyimides by Thermal Imidization for Efficient Lead Ion Adsorption from Aqueous Media
Manzoor, Aalia; Kalsoom, Saima; Khan, Yasir Karim; Siddiqi, Humaira Masood; Shah, Munir Hussain
ACS Applied Polymer Materials (2022doi
 
Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase
Sebastiani, Maurice; Behrens, Christina; Dörr, Stefanie; Gerber, Hans-Dieter; Benazza, Rania; Hernandez-Alba, Oscar; Cianférani, Sarah; Klebe, Gerhard; Heine, Andreas; Reuter, Klaus
ACS Chemical Biology (2022doi
 
Probing the Role of Murine Neuroglobin CDloop–D-Helix Unit in CO Ligand Binding and Structural Dynamics
Exertier, Cécile; Sebastiani, Federico; Freda, Ida; Gugole, Elena; Cerutti, Gabriele; Parisi, Giacomo; Montemiglio, Linda Celeste; Becucci, Maurizio; Viappiani, Cristiano; Bruno, Stefano; Savino, Carmelinda; Zamparelli, Carlotta; Anselmi, Massimiliano; Abbruzzetti, Stefania; Smulevich, Giulietta; Vallone, Beatrice
ACS Chemical Biology (2022doi
 
Uncovering Robust Delactoylase and Depyruvoylase Activities of HDAC Isoforms
Zessin, Matthes; Meleshin, Marat; Praetorius, Lucas; Sippl, Wolfgang; Bařinka, Cyril; Schutkowski, Mike
ACS Chemical Biology (2022doi
 
Exploring Methods of Targeting Histone Methyltransferases and Their Applications in Cancer Therapeutics
Wang, Michelle Y.; Liow, Priscilla; Guzman, Maria I. Tarazona; Qi, Jun
ACS Chemical Biology (2022doi
 
First Small-Molecule Inhibitors Targeting the RNA-Binding Protein IGF2BP2/IMP2 for Cancer Therapy
Dahlem, Charlotte; Abuhaliema, Ali; Kessler, Sonja M.; Kröhler, Tarek; Zoller, Ben G. E.; Chanda, Shilpee; Wu, Yingwen; Both, Simon; Müller, Fabian; Lepikhov, Konstantin; Kirsch, Susanne H.; Laggai, Stephan; Müller, Rolf; Empting, Martin; Kiemer, Alexandra K.
ACS Chemical Biology (2022doi
 
Micro-SPECT Imaging of Acute Ischemic Stroke with Radioiodinated Riboflavin in Rat MCAO Models via Riboflavin Transporter Targeting
Li, Jindian; Chen, Yingxi; Peng, Chenyu; Hong, Xingfang; Liu, Huanhuan; Fang, Jianyang; Zhuang, Rongqiang; Pan, Weimin; Zhang, Deliang; Guo, Zhide; Zhang, Xianzhong
ACS Chemical Neuroscience (2022doi
 
Discovery of New 1,3,4-Oxadiazoles with Dual Activity Targeting the Cholinergic Pathway as Effective Anti-Alzheimer Agents
Elghazawy, Nehal H.; Zaafar, Dalia; Hassan, Reham R.; Mahmoud, Mohamed Y.; Bedda, Loay; Bakr, Alaa F.; Arafa, Reem K.
ACS Chemical Neuroscience (2022doi
 
Novel Small-Molecule Inhibitor of NLRP3 Inflammasome Reverses Cognitive Impairment in an Alzheimer’s Disease Model
Haseeb, Muhammad; Javaid, Nasir; Yasmeen, Farzana; Jeong, Uisuk; Han, Ji Hye; Yoon, Juhwan; Seo, Jee Yeon; Heo, Jae Kyung; Shin, Ho Chul; Kim, Moon Suk; Kim, Wook; Choi, Sangdun
ACS Chemical Neuroscience (2022doi
 
Random Forest Model Predictions Afford Dual-Stage Antimalarial Agents
Mughal, Haseeb; Bell, Elise C.; Mughal, Khadija; Derbyshire, Emily R.; Freundlich, Joel S.
ACS Infectious Diseases (2022doi
 
Optimization of Benzoxazinorifamycins to Minimize hPXR Activation for the Treatment of Tuberculosis and HIV Coinfection
Ashkar, Shireen R.; Rajeswaran, Walajapet; Lee, Pil H.; Yeomans, Larisa; Thrasher, Claire M.; Franzblau, Scott G.; Murakami, Katsuhiko S.; Showalter, Hollis D.; Garcia, George A.
ACS Infectious Diseases (2022doi
 
Optimization of Benzoxazinorifamycins to Improve Mycobacterium tuberculosis RNA Polymerase Inhibition and Treatment of Tuberculosis
Rajeswaran, Walajapet; Ashkar, Shireen R.; Lee, Pil H.; Yeomans, Larisa; Shin, Yeonoh; Franzblau, Scott G.; Murakami, Katsuhiko S.; Showalter, Hollis D.; Garcia, George A.
ACS Infectious Diseases (2022doi
 
Contemporary Computational Applications and Tools in Drug Discovery
Cox, Philip B.; Gupta, Rishi
ACS Medicinal Chemistry Letters (2022doi
 
Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones
Ryan, Michael C.; Kim, Eunjung; Cao, Xufeng; Reichard, Walter; Ogorek, Tyler J.; Das, Pronay; Jonsson, Colleen B.; Baudry, Jerome; Chung, Donghoon; Golden, Jennifer E.
ACS Medicinal Chemistry Letters (2022doi
 
Computational Prediction of the Binding Pose of Metal-Binding Pharmacophores
Karges, Johannes; Stokes, Ryjul W.; Cohen, Seth M.
ACS Medicinal Chemistry Letters (2022doi
 
Optochemical Control of mTOR Signaling and mTOR-Dependent Autophagy
Wang, Tianyi; Long, Kaiqi; Zhou, Yang; Jiang, Xiaoding; Liu, Jinzhao; Fong, John H. C.; Wong, Alan S. L.; Ng, Wai-Lung; Wang, Weiping
ACS Pharmacology & Translational Science (2022doi
 
Rational design of mixed nanomicelle eye drops with structural integrity investigation
Sun, Liping; Zhang, Meng; Shi, Yu; Fang, Lei; Cao, Feng
Acta Biomaterialia (2022doi
 
A new inactive conformation of SARS-CoV-2 main protease
Fornasier, Emanuele; Macchia, Maria Ludovica; Giachin, Gabriele; Sosic, Alice; Pavan, Matteo; Sturlese, Mattia; Salata, Cristiano; Moro, Stefano; Gatto, Barbara; Bellanda, Massimo; Battistutta, Roberto
Acta Crystallographica Section D 78 (3) (2022363-378 doi
 
Why 90% of clinical drug development fails and how to improve it?
Sun, Duxin; Gao, Wei; Hu, Hongxiang; Zhou, Simon
Acta Pharmaceutica Sinica B (2022doi
 
Equisetin is an anti-obesity candidate through targeting 11β-HSD1
Xu, Zhenlu; Liu, Dongyun; Liu, Dong; Ren, Xue; Liu, Haibo; Qi, Guihong; Zhou, Yue; Wu, Chongming; Zhu, Kui; Zou, Zhongmei; Yuan, Jing; Lin, Wenhan; Guo, Peng
Acta Pharmaceutica Sinica B (2022doi
 
Gentiopicroside targets PAQR3 to activate PI3K/AKT signaling pathway and ameliorate glucose and lipid metabolism
Xiao, Haiming; Sun, Xiaohong; Lin, Zeyuan; Yang, Yan; Zhang, Meng; Xu, Zhanchi; Liu, Peiqing; Liu, Zhongqiu; Huang, Heqing
Acta Pharmaceutica Sinica B (2022doi
 
Intrarenal 1-methoxypyrene, an aryl hydrocarbon receptor agonist, mediates progressive tubulointerstitial fibrosis in mice
Cao, Gang; Miao, Hua; Wang, Yan-ni; Chen, Dan-qian; Wu, Xia-qing; Chen, Lin; Guo, Yan; Zou, Liang; Vaziri, Nosratola D.; Li, Ping; Zhao, Ying-yong
Acta Pharmacologica Sinica (2022doi
 
Augmenting the Precise Targeting of Antimicrobial Peptides (AMPs) and AMP-Based Drug Delivery via Affinity-Filtering Strategy
Tang, Kaicheng; Wang, Xiaoyou; Niu, Miaomiao; Wang, Xinyu; Zhou, Guanghua; Shi, Jinjin; Yu, Yang; Chen, Zhangbao; Li, Chong
Advanced Functional Materials n/a (n/a) (20222111344 doi
 
Governing Factors for Carbon Nanotube Dispersion in Organic Solvents Estimated by Machine Learning
Nonoguchi, Yoshiyuki; Miyao, Tomoyuki; Goto, Chigusa; Kawai, Tsuyoshi; Funatsu, Kimito
Advanced Materials Interfaces n/a (n/a) (20222101723 doi
 
CD36-Binding Amphiphilic Nanoparticles for Attenuation of α-Synuclein-Induced Microglial Activation
Zhao, Nanxia; Francis, Nicola L.; Song, Shuang; Kholodovych, Vladyslav; Calvelli, Hannah R.; Hoop, Cody L.; Pang, Zhiping P.; Baum, Jean; Uhrich, Kathryn E.; Moghe, Prabhas V.
Advanced NanoBiomed Research n/a (n/a) (20222100120 doi
 
Antibiofilm and staphyloxanthin inhibitory potential of terbinafine against Staphylococcus aureus: in vitro and in vivo studies
Askoura, Momen; Yousef, Nehal; Mansour, Basem; Yehia, Fatma Al-zahraa A.
Annals of Clinical Microbiology and Antimicrobials 21 (1) (202221 doi
 
Modern drug discovery applications for the identification of novel candidates for COVID-19 infections
Rani, Isha; Kalsi, Avjit; Kaur, Gagandeep; Sharma, Pankaj; Gupta, Sumeet; Gautam, Rupesh K.; Chopra, Hitesh; Bibi, Shabana; Ahmad, Syed Umair; Singh, Inderbir; Dhawan, Manish; Emran, Talha Bin
Annals of Medicine and Surgery (2022104125 doi
 
Network pharmacological analysis of active components of Tongqiao Huoxue Decoction in the treatment of intracerebral hemorrhage
Wu, Ji; Li, Xue-Yu; Liang, Jing; Xie, Jian; Deng, Cheng-Neng; Chen, Zhi-Jun; Lai, Chang-Sheng; Yang, Zhao-Jian
Annals of Translational Medicine 10 (10) (2022567 doi
 
AB0002 ATTEMPTS TO LINK EXONIC GENE POLYMORPHISMS TO ANKYLOSING SPONDYLITIS (AS)- ASSOCIATED PROTEIN MODIFIED FUNCTIONALITY: A STRUCTURAL BIOLOGY APPROACH
Eliopoulos, E.; Goulielmos, G.; Zervou, M.
Annals of the Rheumatic Diseases 81 (Suppl 1) (20221136 doi
 
Identification of Therapeutic Targets in an Emerging Gastrointestinal Pathogen Campylobacter ureolyticus and Possible Intervention through Natural Products
Khan, Kanwal; Basharat, Zarrin; Jalal, Khurshid; Mashraqi, Mutaib M.; Alzamami, Ahmad; Alshamrani, Saleh; Uddin, Reaz
Antibiotics 11 (5) (2022doi
 
Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase
Avila-Barrientos, Luis P.; Cofas-Vargas, Luis F.; Agüero-Chapin, Guillermin; Hernández-García, Enrique; Ruiz-Carmona, Sergio; Valdez-Cruz, Norma A.; Trujillo-Roldán, Mauricio; Weber, Joachim; Ruiz-Blanco, Yasser B.; Barril, Xavier; García-Hernández, Enrique
Antibiotics 11 (5) (2022doi
 
Novel 1,2,3-Triazole-sulphadiazine-ZnO Hybrids as Potent Antimicrobial Agents against Carbapenem Resistant Bacteria
Aljohani, Faizah S.; Rezki, Nadjet; Aouad, Mohamed R.; Hagar, Mohamed; Bakr, Basant A.; Shaaban, Marwa M.; Elwakil, Bassma H.
Antibiotics 11 (7) (2022doi
 
Development of New Antimycobacterial Sulfonyl Hydrazones and 4-Methyl-1,2,3-thiadiazole-Based Hydrazone Derivatives
Angelova, Violina T.; Pencheva, Tania; Vassilev, Nikolay; K-Yovkova, Elena; Mihaylova, Rositsa; Petrov, Boris; Valcheva, Violeta
Antibiotics 11 (5) (2022doi
 
In Silico Docking, Resistance Modulation and Biofilm Gene Expression in Multidrug-Resistant Acinetobacter baumannii via Cinnamic and Gallic Acids
Abdelaziz, Neveen A.; Elkhatib, Walid F.; Sherif, Mahmoud M.; Abourehab, Mohammed A. S.; Al-Rashood, Sara T.; Eldehna, Wagdy M.; Mostafa, Nada M.; Elleboudy, Nooran S.
Antibiotics 11 (7) (2022doi
 
Pharmacokinetic Developability and Disposition Profiles of Bispecific Antibodies: A Case Study with Two Molecules
Datta-Mannan, Amita; Brown, Robin; Key, Stephanie; Cain, Paul; Feng, Yiqing
Antibodies 11 (1) (2022doi
 
Use of Debye-Hückel-Henry charge measurements in early antibody development elucidates effects of non-specific association
Laber, Joshua R.; Laue, Thomas M.; Filoti, Dana I.
Antibody Therapeutics (2022tbac018 doi
 
Insights into the Antimicrobial, Antioxidant, Anti-SARS-CoV-2 and Cytotoxic Activities of Pistacia lentiscus Bark and Phytochemical Profile; In Silico and In Vitro Study
Selim, Samy; Almuhayawi, Mohammed S.; Alharbi, Mohanned T.; Al Jaouni, Soad K.; Alharthi, Afaf; Abdel-Wahab, Basel A.; Ibrahim, Mervat A. R.; Alsuhaibani, Amnah M.; Warrad, Mona; Rashed, Khaled
Antioxidants 11 (5) (2022doi
 
In Vitro and In Vivo Studies of Anti-Lung Cancer Activity of Artemesia judaica L. Crude Extract Combined with LC-MS/MS Metabolic Profiling, Docking Simulation and HPLC-DAD Quantification
Goda, Marwa S.; Nafie, Mohamed S.; Awad, Basma M.; Abdel-Kader, Maged S.; Ibrahim, Amany K.; Badr, Jihan M.; Eltamany, Enas E.
Antioxidants 11 (1) (2022doi
 
Study on the Neuroprotective, Radical-Scavenging and MAO-B Inhibiting Properties of New Benzimidazole Arylhydrazones as Potential Multi-Target Drugs for the Treatment of Parkinson’s Disease
Anastassova, Neda; Aluani, Denitsa; Hristova-Avakumova, Nadya; Tzankova, Virginia; Kondeva-Burdina, Magdalena; Rangelov, Miroslav; Todorova, Nadezhda; Yancheva, Denitsa
Antioxidants 11 (5) (2022doi
 
Identification of novel chemical compounds targeting filovirus VP40-mediated particle production
Urata, Shuzo; Omotuyi, Olaposi Idowu; Izumisawa, Ayako; Ishikawa, Takeshi; Mizuta, Satoshi; Sakurai, Yasuteru; Mizutani, Tatsuaki; Ueda, Hiroshi; Tanaka, Yoshimasa; Yasuda, Jiro
Antiviral Research (2022105267 doi
 
In Silico Prospects and Therapeutic Applications of Ouabagenin and Hydroxylated Corticosteroid Analogues in the Treatment of Lung Cancer
Ejaz, Syeda Abida; Aziz, Mubashir; Birmani, Pervez Rashid; Alsfouk, Bshra A.; Alharbi, F. F.; Bilal, Muhammad Sajjad; Hassan, Sidra; Umar, Haruna Isiyaku; Elhadi, Muawya
Applied Biochemistry and Biotechnology (2022doi
 
Characterization of inulolytic enzymes from the Jerusalem artichoke–derived Glutamicibacter mishrai NJAU-1
Lian, Dan; Zhuang, Shuo; Shui, Chen; Zheng, Shicheng; Ma, Yanhong; Sun, Zongjiu; Porras-Domínguez, Jaime R.; Öner, Ebru Toksoy; Liang, Mingxiang; Van den Ende, Wim
Applied Microbiology and Biotechnology (2022doi
 
Novel NO2 semicarbazone ligand and its metal complexes as VEGFR-2 inhibitors: Synthesis, spectral characterization, DFT calculations, molecular docking, antimicrobial and antitumor evaluation
Salah, Nesma; Emara, Adel A. A.; Adly, Omima M. I.; Taha, A.; Nabeel, Asmaa I.; Aziz, Maged A.; Ibrahim, Magdy A.
Applied Organometallic Chemistry n/a (n/a) (2022doi
 
Design, spectral, thermal decomposition, antimicrobial, docking simulation and DNA binding tendency of sulfisoxazole azo dye derivative and its metal chelates with Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+ and Cd2+
El-ghamry, Hoda A.; Takroni, Khadiga M.; Al-Rashidi, Dalal O.; Alfear, Elaf S.; Alsaedi, Reem A.
Applied Organometallic Chemistry n/a (n/a) (2022e6813 doi
 
New transition metal complexes of 1-phenyl-2-((quinolin-2-ylmethylene)amino)ethan-1-ol Schiff base: Spectroscopic, X-ray, DFT, Hirshfeld surface analysis, biological and molecular docking studies
Elantabli, Fatma M.; El-Medani, Samir M.; Kozakiewicz-Piekarz, Anna; Ramadan, Ramadan M.
Applied Organometallic Chemistry n/a (n/a) (2022e6779 doi
 
Synthesis, Characterization, XRD, SEM, DNA Binding and Effect of γ-Irradiation of Some New Ni (II) and Co (II) Complexes with Thiosemicarbazone Ligand. In vitro Antimicrobial and Antioxidant Activities
Aly, Samar A.; Hassan, Safaa S.; Eldourghamy, Ayman S.; Badr, Entsar E.; El-Salamoney, Mogda A.; Hassan, Mona A.; Elganzory, Hussein H.
Applied Organometallic Chemistry n/a (n/a) (2022e6727 doi
 
Spectroscopic studies, DFT calculations, Cytotoxicity activity, docking stimulation of novel metal complexes of Schiff base ligand of isonicotinohydrazide derivative
Mahmoud, Nelly H.; Elsayed, Ghada H.; Aboelnaga, Asmaa; Fahim, Asmaa M.
Applied Organometallic Chemistry n/a (n/a) (2022e6697 doi
 
Synthesis, anti-proliferative activities, docking studies, and DFT calculations of novel isonicotinic mixed complexes
Fahim, Asmaa M.; Magar, Hend S.; Mahmoud, Nelly H.
Applied Organometallic Chemistry n/a (n/a) (2022e6616 doi
 
Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2-acetylpyridine Schiff base
Deghadi, Reem G.; Elsharkawy, Ahmed E.; Ashmawy, Ashraf M.; Mohamed, Gehad G.
Applied Organometallic Chemistry n/a (n/a) (2022e6579 doi
 
One-pot microwave-assisted synthesis of dialkytin 2-[(4-methylbenzoyl) hydrazono]-3-phenylpropanoic acid complexes and their anticarcinoma activities and DNA-binding properties
Jiang, Wu-Jiu; Tan, Yu-Xing; Peng, Yi-Yuan
Applied Organometallic Chemistry n/a (n/a) (2022e6562 doi
 
Radiolabeling, biological distribution, docking and ADME studies of 99mTc-Ros as a promising natural tumor tracer
El-Sharawy, Dina M.; Khater, S. I.; El Refaye, Marwa S.; Hassan, Hossam M.; AboulMagd, Asmaa M.; Aboseada, Mahmmoud A.
Applied Radiation and Isotopes 184 (2022110196 doi
 
In Silico Pesticide Discovery for New Anti-Tobacco Mosaic Virus Agents: Reactivity, Molecular Docking, and Molecular Dynamics Simulations
Abdulhassan, Hala A.; Saleh, Basil A.; Harkati, Dalal; Khelfaoui, Hadjer; Hewitt, Natalie L.; El-Hiti, Gamal A.
Applied Sciences 12 (6) (2022doi
 
Influence of Rutin, Sinapic Acid, and Naringenin on Binding of Tyrosine Kinase Inhibitor Erlotinib to Bovine Serum Albumin Using Analytical Techniques Along with Computational Approach
Wani, Tanveer A.; Bakheit, Ahmed H.; Zargar, Seema; Khayyat, Arwa Ishaq A.; Al-Majed, Abdulrahman A.
Applied Sciences 12 (7) (2022doi
 
Novel Cr(III), Ni(II), and Zn(II) complexes of thiocarbamide derivative: synthesis, investigation, theoretical, catalytic, potentiometric, molecular docking and biological studies
Ali Mohammed Al-Ahmed, Zehbah
Arabian Journal of Chemistry (2022104104 doi
 
Millettia ferruginea extract attenuates cisplatin-induced alterations in kidney functioning, DNA damage, oxidative stress, and renal tissue morphology
Yassir, Mouna; Tir, Meriam; Mufti, Afoua; Feriani, Anouar; Faidi, Bilel; Tlili, Nizar; Sobeh, Mansour
Arabian Journal of Chemistry (2022104037 doi
 
Novel Spiro-pyrrolizidine-Oxindole and Spiropyrrolidine-Oxindoles: Green synthesis Under Classical, Ultrasonic, and Microwave Conditions and Molecular Docking Simulation for antitumor and type 2 diabetes
Katowah, Dina F.; Hassaneen, Huwaida M. E.; Farghaly, Thoraya A.
Arabian Journal of Chemistry (2022103930 doi
 
Novel pyridine and pyrimidine derivatives as promising anticancer agents: A review
Albratty, Mohammed; Ahmad Alhazmi, Hassan
Arabian Journal of Chemistry (2022103846 doi
 
Syzygium samarangense leaf extract exhibits distinct antidiabetic activities: Evidences from in silico and in vivo studies
Rashied, Rasha M. H.; Abdelfattah, Mohamed A. O.; El-Beshbishy, Hesham A.; ElShazly, Assem M.; Mahmoud, Mona F.; Sobeh, Mansour
Arabian Journal of Chemistry (2022103822 doi
 
Biology-Oriented Drug Synthesis of Nitrofurazone derivatives: Their α-Glucosidase Inhibitory Activity and Molecular Docking Studies
Wahid, Sana; Jahangir, Sajid; Ali Versiani, Muhammad; Mohammed Khan, Khalid; Yik Sung, Yeong; Iqbal, Jamshed; Wadood, Abdul; Kanwal; Ur Rehman, Ashfaq; Arshia; Uzair, Muhammad; Ali Khan, Imtiaz; Taha, Muhammad; Perveen, Shahnaz
Arabian Journal of Chemistry (2022103806 doi
 
Fluorinated azole anticancer drugs: Synthesis, elaborated structure elucidation and docking studies
Saedi, Amani M. R. A.; Farghaly, Thoraya A.; Shaaban, Mohamed R.
Arabian Journal of Chemistry (2022103782 doi
 
Novel indan-1, 3-diones derivatives: design, green synthesis, effect against tomato damping-off disease caused by Fusarium oxysporum and in silico molecular docking study
Nasser Al-Shammri, Khairiah; Elkanzi, Nadia A. A.; Arafa, Wael A. A.; Althobaiti, Ibrahim O.; Bakr, Rania B.; Mohamed Nabil Moustafa, Shaima
Arabian Journal of Chemistry (2022103731 doi
 
Structural basis of Klotho binding to VEGFR2 and TRPC1 and repurposing calcium channel blockers as TRPC1 antagonists for the treatment of age-related cardiac hypertrophy
Fakhar, Muhammad; Najumuddin; Zahid, Sana; Rashid, Sajid
Archives of Biochemistry and Biophysics 719 (2022109171 doi
 
Improving the kinetic parameters of nicotine oxidizing enzymes by homologous structure comparison and rational design
Deay, Dwight O.; Seibold, Steve; Battaile, Kevin P.; Lovell, Scott; Richter, Mark L.; Petillo, Peter A.
Archives of Biochemistry and Biophysics (2022109122 doi
 
Cyclo(L-Leucyl-L-Prolyl) from Lactobacillus coryniformis BCH-4 inhibits the proliferation of Aspergillus flavus: an in vitro to in silico approach
Salman, Mahwish; Tariq, Anam; Mustafa, Ghulam; Javed, Muhammad Rizwan; Naheed, Shazia; Qamar, Sarmad Ahmad
Archives of Microbiology 204 (5) (2022267 doi
 
SyntaLinker-Hybrid: A deep learning approach for target specific drug design
Feng, Yu; Yang, Yuyao; Deng, Wenbin; Chen, Hongming; Ran, Ting
Artificial Intelligence in the Life Sciences 2 (2022100035 doi
 
Recent Advances in Synthesis and Medicinal Evaluation of 1,2-Benzothiazine Analogues
Reetu, Reetu; Gujjarappa, Raghuram; Malakar, Chandi C.
Asian Journal of Organic Chemistry n/a (n/a) (2022doi
 
Hepatoprotective effect of date palm fruit extract against doxorubicin intoxication in Wistar rats: In vivo and in silico studies
Fatani, Ahmed; Baothman, Othman; Shash, Lobna; Abuaraki, Huda; Zeyadi, Mustafa; Hosawi, Salman; Altayb, Hisham; Abo-Golayel, Mohamed
Asian Pacific Journal of Tropical Biomedicine 12 (8) (2022357-366 doi
 
Anti-obesity effect and UHPLC-QTOF-MS/MS based metabolite profiling of Solanum nigrum leaf extract
Aabideen, Zain; Mumtaz, Muhammad; Akhtar, Muhammad; Raza, Muhammad; Mukhtar, Hamid; Irfan, Ahmad; Raza, Syed; Nadeem, Muhammad; Ling, Yee
Asian Pacific Journal of Tropical Biomedicine 12 (4) (2022164-174 doi
 
Phytochemistry, anti-diabetic and antioxidant potentials of Allium consanguineum Kunth
Mahnashi, Mater H.; Alqahtani, Yahya S.; Alqarni, Ali O.; Alyami, Bandar A.; Alqahtani, Omaish S.; Jan, Muhammad Saeed; Hussain, Fida; Islam, Zia Ul; Ullah, Farhat; Ayaz, Muhammad; Abbas, Muhammad; Rashid, Umer; Sadiq, Abdul
BMC Complementary Medicine and Therapies 22 (1) (2022154 doi
 
Hesperidin identified from Citrus extracts potently inhibits HCV genotype 3a NS3 protease
Khan, Mahim; Rauf, Waqar; Habib, Fazal-e; Rahman, Moazur; Iqbal, Shoaib; Shehzad, Aamir; Iqbal, Mazhar
BMC Complementary Medicine and Therapies 22 (1) (202298 doi
 
Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study
Murad, Hussam Aly Sayed; Alqurashi, Thamer Mohammed Ahmed; Hussien, Mostafa Aly
BMC Complementary Medicine and Therapies 22 (1) (202235 doi
 
HPLC-DAD phenolics analysis, α-glucosidase, α-amylase inhibitory, molecular docking and nutritional profiles of Persicaria hydropiper L
Mahnashi, Mater H.; Alqahtani, Yahya S.; Alyami, Bandar A.; Alqarni, Ali O.; Alqahl, Sultan A.; Ullah, Farhat; Sadiq, Abdul; Zeb, Alam; Ghufran, Mehreen; Kuraev, Alexey; Nawaz, Asif; Ayaz, Muhammad
BMC Complementary Medicine and Therapies 22 (1) (202226 doi
 
Experimental Study of Potential CD8+ Trivalent Synthetic Peptides for Liver Cancer Vaccine Development Using Sprague Dawley Rat Models
Zafar, Sidra; Bai, Baogang; Guo, Jinlei; Muhammad, Syed Aun; Naqvi, Syeda Tahira Qousain; Shabbir, Muhammad Nauman; Imran, Imran; Shaikh, Rehan Sadiq; Ali, Amjad
BioMed Research International 2022 (20224792374 doi
 
In Silico Screening of Synthetic and Natural Compounds to Inhibit the Binding Capacity of Heavy Metal Compounds against EGFR Protein of Lung Cancer
Ayaz, Zainab; Zainab, Bibi; Rashid, Umer; Darwish, Noura M.; Gatasheh, Mansour K.; Abbasi, Arshad Mehmood
BioMed Research International 2022 (20222941962 doi
 
Designing and docking studies of imidazole-based drugs as potential inhibitors of myeloperoxidase (MPO) mediated inflammation and oxidative stress
Solo, Peter; Arockia doss, M.; Prasanna, Dakshinamoorthy
Biocatalysis and Agricultural Biotechnology 43 (2022102421 doi
 
Reversing thromboxane A2 receptor activity from calcium to cAMP signaling by shifting Gαq to Gαs covalently linked to the receptor
Li, Qun-Ying; Li, Yan; Inoue, Asuka; Lu, Renzhong; Xu, Anna; Ruan, Ke-He
Biochemical Engineering Journal (2022108465 doi
 
Compilation and Evaluation of Fatty Acid Mimetics Screening Library
H. M. Ehrler, Johanna; Brunst, Steffen; Tjaden, Amelie; Kilu, Whitney; Heering, Jan; Hernandez-Olmos, Victor; Krommes, Andrè; Kramer, Jan S.; Steinhilber, Dieter; Schubert-Zsilavecz, Manfred; Müller-Knapp, Susanne; Merk, Daniel; Proschak, Ewgenij
Biochemical Pharmacology (2022115191 doi
 
A novel aromatic amide derivative SY-65 co-targeted tubulin and histone deacetylase 1 with potent anticancer activity in vitro and in vivo
Li, Yin-Ru; Liu, Fang-Fang; Liu, Wen-Bo; Zhang, Yi-Fan; Tian, Xin-Yi; Fu, Xiang-Jing; Xu, Yan; Song, Jian; Zhang, Sai-Yang
Biochemical Pharmacology 201 (2022115070 doi
 
Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD)
Lee, Jai Woo; Maria-Solano, Miguel A.; Vu, Thi Ngoc Lan; Yoon, Sanghee; Choi, Sun
Biochemical Society Transactions (2022BST20211240 doi
 
Binding characteristics of calpastatin domain L to NaV1.5 sodium channel and its IQ motif mutants
Zhang, Fenghui; Xue, Yingchun; Su, Jingyang; Xu, Xingrong; Zhao, Yifan; Liu, Yan; Hu, Huiyuan; Hao, Liying
Biochemical and Biophysical Research Communications (2022doi
 
Anisodamine potently inhibits SARS-CoV-2 infection in vitro and targets its main protease
Wei, Wei; Kong, Ni; Liu, Ming-Zhen; Han, Ting; Xu, Jun-Feng; Liu, Chong
Biochemical and Biophysical Research Communications (2022doi
 
Pharmacological intervention of cholesterol sulfate-mediated T cell exclusion promotes antitumor immunity
Tatsuguchi, Takaaki; Uruno, Takehito; Sugiura, Yuki; Oisaki, Kounosuke; Takaya, Daisuke; Sakata, Daiji; Izumi, Yoshihiro; Togo, Takaya; Hattori, Yuko; Kunimura, Kazufumi; Sakurai, Testuya; Honma, Teruki; Bamba, Takeshi; Nakamura, Masafumi; Kanai, Motomu; Suematsu, Makoto; Fukui, Yoshinori
Biochemical and Biophysical Research Communications (2022doi
 
Structural and Thermodynamic Model for the Activation of Cardiac Troponin
Poppe, Leszek; Hartman, James J.; Romero, Antonio; Reagan, Jeffrey D.
Biochemistry (2022doi
 
TRPM5 Channel Binds Calcium-Binding Proteins Calmodulin and S100A1
Bousova, Kristyna; Zouharova, Monika; Herman, Petr; Vymetal, Jiri; Vetyskova, Veronika; Jiraskova, Katerina; Vondrasek, Jiri
Biochemistry (2022doi
 
Molecular Features of CA-074 pH-Dependent Inhibition of Cathepsin B
Yoon, Michael C.; Christy, Mitchell P.; Phan, Von V.; Gerwick, William H.; Hook, Gregory; O’Donoghue, Anthony J.; Hook, Vivian
Biochemistry (2022doi
 
Features of the Structure and Electrophysiological Properties of a Novel Porin from the Marine Bacterium Marinomonas primoryensis
Chistyulin, D. K.; Zelepuga, E. A.; Khomenko, V. A.; Portnyagina, O. Yu; Novikova, O. D.
Biochemistry (Moscow), Supplement Series A: Membrane and Cell Biology 16 (2) (2022175-179 doi
 
Impact of Drug Conjugation on Thermal and Metabolic Stabilities of Aglycosylated and N-Glycosylated Antibodies
Yamazoe, Sayumi; Kotapati, Srikanth; Hogan, Jason M.; West, Sean M.; Deng, Xiaodi A.; Diong, S. J.; Arbanas, Jaren; Nguyen, Thien Anh; Jashnani, Aarti; Gupta, Diksha; Rajpal, Arvind; Dollinger, Gavin; Strop, Pavel
Bioconjugate Chemistry (2022doi
 
Oxycodone protects cardiac microvascular endothelial cells against ischemia/reperfusion injury by binding to Sigma-1 Receptor
Ji, Meihua; Cheng, Jing; Zhang, Daimin
Bioengineered 13 (4) (20229628-9644 doi
 
Columbianetin alleviates lipopolysaccharides (LPS)-induced inflammation and apoptosis in chondrocyte through activation of autophagy by inhibiting serum and glucocorticoid-induced protein kinase 1 (SGK1) expression
Chen, Wei; Zheng, Haotian; Zhang, Xuan; Xu, Yude; Fu, Zhibin; Ji, Xing; Wei, Changhao; An, Guoyao; Tan, Mingyuan; Zhou, Mingwang
Bioengineered 13 (2) (20224051-4062 doi
 
Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes
Elganzory, Hussein H.; Hassan, Safaa S.; Aly, Samar A.; Abdalla, Ehab M.
Bioinorganic Chemistry and Applications 2022 (20222006451 doi
 
Effect of New Thalidomide Analogs in Acute Kidney  Injury on Rats
Fadda, Ahmed; Youssif, Mohamed; Derbala, Safaa; Tag, Yasmin; Refaat, Hala
Biointerface Research in Applied Chemistry 12 (20226100-6113 doi
 
Improving the Inhibition of TMPRSS2 by Molecular  Docking, to Decrease the Process Infection of SARS-CoV2
Vique-Sánchez, José Luis
Biointerface Research in Applied Chemistry 12 (20224780-4846 doi
 
Synthesis and Cytotoxic Activity of New Pyrimido[1,2- c]quinazolines, [1,2,4]triazolo[4,3-c]quinazolines and (quinazolin-4-yl)-1H-pyrazoles Hybrids
Hawata, Mohamed A.; El-Sayed, Wael A.; Nossier, Eman S.; Abdel-Rahman, Adel A.-H.
Biointerface Research in Applied Chemistry 12 (20225217 doi
 
Avoiding the Interaction between S-protein of SARS-CoV2 and ACE2, to Develop an Adjuvant Antiviral by
Vique-Sánchez, José Luis
Biointerface Research in Applied Chemistry 12 (20225234 doi
 
Novel Dual Acting Antimalarial Antileishmanial Agents  Derived from Pyrazole Moiety
Bekhit, Adnan A.; Nasralla, Sherry N.; Bekhit, Salma A.; Bekhit, Alaa El-Din A.
Biointerface Research in Applied Chemistry 12 (20226225-6233 doi
 
Wang, Songwei; Liu, Dongliang; Bilal, Muhammad; Wang, Wei; Zhang, Xuehong
Biology 11 (1) (2022doi
 
Wang, Songwei; Liu, Dongliang; Bilal, Muhammad; Wang, Wei; Zhang, Xuehong
Biology 11 (1) (2022doi
 
Structure-Based Design of High-Affinity and Selective Peptidomimetic Hepsin Inhibitors
Knaff, Philip Maximilian; Müller, Patrick; Kersten, Christian; Wettstein, Lukas; Münch, Jan; Landfester, Katharina; Mailänder, Volker
Biomacromolecules (2022doi
 
In vitro wound healing properties, antioxidant activities, HPLC-ESI-MS/MS profile and phytoconstituents of the stem aqueous methanolic extract of Dracaena reflexa Lam
Raslan, Mona A.; Afifi, Ahmed H.
Biomedical Chromatography n/a (n/a) (2022e5352 doi
 
Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses
Negru, Paul Andrei; Miculas, Denisa Claudia; Behl, Tapan; Bungau, Alexa Florina; Marin, Ruxandra-Cristina; Bungau, Simona Gabriela
Biomedicine & Pharmacotherapy 153 (2022113432 doi
 
Anxiolytic, anti-nociceptive and body weight reducing effects of L-lysine in rats: Relationship with brain serotonin an In-Vivo and In-Silico study
Jalal, Khurshid; Khan, Faisal; Nawaz, Shazia; Afroz, Rushda; Khan, Kanwal; Ali, Sadia Basharat; Hao, Liangliang; Khan, Saeed Ahmad; Kazi, Mohsin; Uddin, Reaz; Haleem, Darakhshan Jabeen
Biomedicine & Pharmacotherapy 152 (2022113235 doi
 
Self-derived peptides from the SARS-CoV-2 spike glycoprotein disrupting shaping and stability of the homotrimer unit
Padariya, Monikaben; Daniels, Alison; Tait-Burkard, Christine; Hupp, Ted; Kalathiya, Umesh
Biomedicine & Pharmacotherapy 151 (2022113190 doi
 
Exploration of novel ligands to target C-C Motif Chemokine Receptor 2 (CCR2) as a promising pharmacological treatment against traumatic brain injury
Sachdev, Kilian R.; Lynch, Kevin J.; Barreto, George E.
Biomedicine & Pharmacotherapy 151 (2022113155 doi
 
Disclosing the antitumour potential of the marine bromoditerpene sphaerococcenol A on distinct cancer cellular models
Alves, Celso; Silva, Joana; Afonso, Marta B.; Guedes, Romina A.; Guedes, Rita C.; Alvariño, Rebeca; Pinteus, Susete; Gaspar, Helena; Goettert, Márcia I; Alfonso, Amparo; Rodrigues, Cecília M. P.; Alpoím, Maria C.; Botana, Luis; Pedrosa, Rui
Biomedicine & Pharmacotherapy 149 (2022112886 doi
 
Thymus fontanesii attenuates CCl4-induced oxidative stress and inflammation in mild liver fibrosis
Abdelghffar, Eman A.; Obaid, Wael A.; Alamoudi, Muna O.; Mohammedsaleh, Zuhair M.; Annaz, Hassan; Abdelfattah, Mohamed A. O.; Sobeh, Mansour
Biomedicine & Pharmacotherapy 148 (2022112738 doi
 
The underlying mechanisms of anti-hepatitis B effects of formula Le-Cao-Shi and its single herbs by network pharmacology and gut microbiota analysis
Zhao, Qing; Song, Shu-Yue; Zhang, Yu-Qi; Ren, Xia; Zhang, Peng; Li, Xin; Fu, Xiu-Mei; Wang, Chang-Yun
Biomedicine & Pharmacotherapy 148 (2022112692 doi
 
Anticancer Effects with Molecular Docking Confirmation of Newly Synthesized Isatin Sulfonamide Molecular Hybrid Derivatives against Hepatic Cancer Cell Lines
Eldeeb, Mahmoud; Sanad, Eman F.; Ragab, Ahmed; Ammar, Yousry A.; Mahmoud, Khaled; Ali, Mamdouh M.; Hamdy, Nadia M.
Biomedicines 10 (3) (2022doi
 
Combinatorial Virtual Screening Revealed a Novel Scaffold for TNKS Inhibition to Combat Colorectal Cancer
Chang, Chun-Chun; Pan, Sheng-Feng; Wu, Min-Huang; Cheng, Chun-Tse; Su, Yan-Rui; Jiang, Shinn-Jong; Hsu, Hao-Jen
Biomedicines 10 (1) (2022doi
 
The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation
Antonopoulou, Io; Sapountzaki, Eleftheria; Rova, Ulrika; Christakopoulos, Paul
Biomedicines 10 (8) (2022doi
 
Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis
Feldmann, Christian; Bajorath, Jürgen
Biomolecules 12 (4) (2022doi
 
Novel anilinopyrimidine derivatives as potential EGFRT790M/C797S Inhibitors: Design, Synthesis, biological activity study
Guo, Yanliang; Gao, Biao; Gao, Peng; Fang, Lei; Gou, Shaohua
Bioorganic & Medicinal Chemistry 70 (2022116907 doi
 
Discovery of agonist–antagonist pairs for the modulation of Ca [2]+ and voltage-gated K+ channels of large conductance that contain beta1 subunits
Slayden, Alexandria V.; Dyer, Christy L.; Ma, Dejian; Li, Wei; Bukiya, Anna N.; Parrill, Abby L.; Dopico, Alex M.
Bioorganic & Medicinal Chemistry 68 (2022116876 doi
 
Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors
Smith, Christopher R.; Aranda, Ruth; Christensen, James G.; Engstrom, Lars D.; Gunn, Robin J.; Ivetac, Anthony; Ketcham, John M.; Kuehler, Jon; David Lawson, J.; Marx, Matthew A.; Olson, Peter; Thomas, Nicole C.; Wang, Xiaolun; Waters, Laura M.; Kulyk, Svitlana
Bioorganic & Medicinal Chemistry (2022116947 doi
 
New antimalarials identified by a cell-based phenotypic approach: Structure–activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety
Cho, Nobuo; Kikuzato, Ko; Futamura, Yushi; Shimizu, Takeshi; Hayase, Hiroki; Kamisaka, Kikuko; Takaya, Daisuke; Yuki, Hitomi; Honma, Teruki; Niikura, Mamoru; Kobayashi, Fumie; Watanabe, Nobumoto; Osada, Hiroyuki; Koyama, Hiroo
Bioorganic & Medicinal Chemistry 66 (2022116830 doi
 
Discovery of novel chloropyramine-cinnamic acid hybrids as potential FAK inhibitors for intervention of metastatic triple-negative breast cancer
Yang, Fei; Xu, Kangping; Zhang, Sha; Zhang, Jinlin; Qiu, Yaoren; Luo, Jin; Tan, Guishan; Zou, Zhenxing; Wang, Wenxuan; Kang, Fenghua
Bioorganic & Medicinal Chemistry 66 (2022116809 doi
 
Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase
Calugi, Lorenzo; Lenci, Elena; Bianchini, Francesca; Contini, Alessandro; Trabocchi, Andrea
Bioorganic & Medicinal Chemistry 63 (2022116746 doi
 
Exploratory studies on soluble small molecule CD4 mimics as HIV entry inhibitors
Tsuji, Kohei; Kobayakawa, Takuya; Konno, Kiju; Masuda, Ami; Takahashi, Kohei; Ohashi, Nami; Yoshimura, Kazuhisa; Kuwata, Takeo; Matsushita, Shuzo; Harada, Shigeyoshi; Tamamura, Hirokazu
Bioorganic & Medicinal Chemistry (2022116616 doi
 
Design, synthesis and biological evaluation of novel pyridine derivatives as gut-selective NaPi2b inhibitors
Ushiki, Yasunobu; Kawabe, Kenichi; Yamamoto-Okada, Kumiko; Uneuchi, Fumito; Asanuma, Yuta; Yamaguchi, Chitose; Ohta, Hiroshi; Shibata, Tsuyoshi; Abe, Tomohiro; Okumura-Kitajima, Lisa; Kosai, Yuki; Endo, Mayumi; Otake, Katsumasa; Munetomo, Eiji; Takahashi, Teisuke; Kakinuma, Hiroyuki
Bioorganic & Medicinal Chemistry Letters (2022128700 doi
 
Rational design, synthesis, antiproliferative activity against MCF-7, MDA-MB-231 cells, estrogen receptors binding affinity, and computational study of indenopyrimidine-2,5-dione analogs for the treatment of breast cancer
Ejaz, Iqra; Javed, Muhammad Aamir; Jan, Muhammad Saeed; Ikram, Muhammad; Sadiq, Abdul; Ahmad, Sajjad; Rashid, Umer
Bioorganic & Medicinal Chemistry Letters (2022128668 doi
 
Essential structure of orexin 1 receptor antagonist YNT-707: Conversion of the 16-cyclopropylmethyl group to the 16-sulfonamide group in d-nor-nalfurafine derivatives
Katoh, Koki; Kutsumura, Noriki; Yamamoto, Naoshi; Nagumo, Yasuyuki; Saitoh, Tsuyoshi; Ishikawa, Yukiko; Irukayama-Tomobe, Yoko; Tanimura, Ryuji; Yanagisawa, Masashi; Nagase, Hiroshi
Bioorganic & Medicinal Chemistry Letters 59 (2022128550 doi
 
Design, synthesis and biological evaluation of novel 1H-pyrazole-4-carbonyl-4,5,6,7-tetrahydrobenzo [b]thiophene derivatives as gut-selective NaPi2b inhibitors
Ushiki, Yasunobu; Kawabe, Kenichi; Yamamoto-Okada, Kumiko; Uneuchi, Fumito; Asanuma, Yuta; Yamaguchi, Chitose; Ohta, Hiroshi; Shibata, Tsuyoshi; Abe, Tomohiro; Okumura-Kitajima, Lisa; Kosai, Yuki; Endo, Mayumi; Otake, Katsumasa; Munetomo, Eiji; Takahashi, Teisuke; Kakinuma, Hiroyuki
Bioorganic & Medicinal Chemistry Letters 59 (2022128572 doi
 
Novel Benzothiazole-Based Dual VEGFR-2/EGFR Inhibitors Targeting Breast and Liver Cancers: Synthesis, Cytotoxic Activity, QSAR and Molecular Docking Studies
Abd El-Meguid, Eman A.; Naglah, Ahmed M.; Moustafa, Gaber O.; Awad, Hanem M.; El Kerdawy, Ahmed M.
Bioorganic & Medicinal Chemistry Letters (2022128529 doi
 
Effect of removal of the 14-hydroxy group on the affinity of the 4,5-epoxymorphinan derivatives for orexin and opioid receptors
Katoh, Koki; Yamamoto, Naoshi; Ishikawa, Yukiko; Irukayama-Tomobe, Yoko; Tanimura, Ryuji; Saitoh, Tsuyoshi; Nagumo, Yasuyuki; Kutsumura, Noriki; Yanagisawa, Masashi; Nagase, Hiroshi
Bioorganic & Medicinal Chemistry Letters (2022128527 doi
 
Sulphonated azo dye decolorization by Alcaligenes faecalis subsp. phenolicus MB207: Insights from laboratory and computational analysis
Basharat, Zarrin; Yasmin, Azra
Biophysical Chemistry (2022106806 doi
 
Based on Unmodified Aptamer-Gold Nanoparticles Colorimetric Detection of Dexamethasone in Food
Qin, Yadi; Bubiajiaer, Hayilati; Yao, Jun; Zhang, Minwei
Biosensors 12 (4) (2022doi
 
Direct acupuncture of nitric oxide by an electrochemical microsensor with high time-space resolution
Guo, Jiarong; Wei, Tianxiang; Huang, Qiongbo; Li, Mingyue; Yang, Cui; Mou, Junhui; Shi, Liu; Gao, Tao; Li, Genxi
Biosensors and Bioelectronics 195 (2022113667 doi
 
Structure-based discovery of small molecules improving stability of human broadly-neutralizing anti-HIV antibody 2F5 in plant suspension cells
Mandal, Manoj K.; Kronenberger, Thales; Zulka, Marie I.; Windshügel, Björn; Schiermeyer, Andreas
Biotechnology Journal n/a (n/a) (20222100266 doi
 
Modification of C-Segment of Cfa DnaE Split Intein for Improving Clean-in-Place in Chromatography Process
Xia, Hai-Feng; Luo, Jiu-Pei; Yu, Shi-Rui; Zhou, Ting-Jun
Biotechnology Progress n/a (n/a) (2022e3266 doi
 
Computational drug design of novel COVID-19 inhibitor
Arthur, David Ebuka; Elegbe, Benjamin Osebi; Aroh, Augustina Oyibo; Soliman, Mahmoud
Bulletin of the National Research Centre 46 (1) (2022210 doi
 
Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors
Adawara, Samuel Ndaghiya; Shallangwa, Gideon Adamu; Mamza, Paul Andrew; Abdulkadir, Ibrahim
Bulletin of the National Research Centre 46 (1) (202265 doi
 
Poziotinib for EGFR exon 20-mutant NSCLC: Clinical efficacy, resistance mechanisms, and impact of insertion location on drug sensitivity
Elamin, Yasir Y.; Robichaux, Jacqulyne P.; Carter, Brett W.; Altan, Mehmet; Tran, Hai; Gibbons, Don L.; Heeke, Simon; Fossella, Frank V.; Lam, Vincent K.; Le, Xiuning; Negrao, Marcelo V.; Nilsson, Monique B.; Patel, Anisha; Vijayan, R. S. K.; Cross, Jason B.; Zhang, Jianjun; Byers, Lauren A.; Lu, Charles; Cascone, Tina; Feng, Lei; Luthra, Rajyalakshmi; San Lucas, Francis A.; Mantha, Geeta; Routbort, Mark; Blumenschein, George; Tsao, Anne S.; Heymach, John V.
Cancer Cell 40 (7) (2022754-767.e6 doi
 
Sensitivity to dabrafenib and trametinib treatments in patients with non-small-cell cancer harboring BRAF compound mutations: A pooled analysis of BRAF p.V600E-positive advanced non-small-cell lung cancer
Seto, Katsutoshi; Shimizu, Junichi; Masago, Katsuhiro; Araki, Mitsugu; Katayama, Ryohei; Sagae, Yukari; Fujita, Shiro; Horio, Yoshitsugu; Sasaki, Eiichi; Kuroda, Hiroaki; Okubo, Kenichi; Okuno, Yasushi; Hida, Toyoaki
Cancer Genetics (2022doi
 
Novel potent azetidine-based compounds irreversibly inhibit Stat3 activation and induce antitumor response against human breast tumor growth in vivo
Yue, Peibin; Zhu, Yinsong; Brotherton-Pleiss, Christine; Fu, Wenzhen; Verma, Nagendra; Chen, Jasmine; Nakamura, Kayo; Chen, Weiliang; Chen, Yue; Alonso-Valenteen, Felix; Mikhael, Simoun; Medina-Kauwe, Lali; Kershaw, Kathleen M.; Celeridad, Maria; Pan, Songqin; Limpert, Allison S.; Sheffler, Douglas J.; Cosford, Nicholas D. P.; Shiao, Stephen L.; Tius, Marcus A.; Lopez-Tapia, Francisco; Turkson, James
Cancer Letters (2022215613 doi
 
Vanillin attenuates thioacetamide-induced renal assault by direct and indirect mediation of the TGFβ, ERK and Smad signalling pathways in rats
Metwaly, Heba A.; El-Eraky, Abdulrahman M.; Ibrahim, Eman E.; Kandil, Khaled K.; El-Sayed, Mohamed A.; El-Tabakh, Nayra M.; Motawea, Amr M.; Ali, Helmi A.; Jabban, Maher Z.; Mahmoud, Mona E.; Abdelfattah, Walaa H.; Elmorsy, Mohammad A.; Ghanim, Amal M. H.
Cell Biochemistry and Function n/a (n/a) (2022doi
 
A novel HIF-2α targeted inhibitor suppresses hypoxia-induced breast cancer stemness via SOD2-mtROS-PDI/GPR78-UPRER axis
Yan, Yuanyuan; He, Miao; Zhao, Lin; Wu, Huizhe; Zhao, Yanyun; Han, Li; Wei, Binbin; Ye, Dongman; Lv, Xuemei; Wang, Yan; Yao, Weifan; Zhao, Haishan; Chen, Bo; Jin, Zining; Wen, Jian; Zhu, Yan; Yu, Tao; Jin, Feng; Wei, Minjie
Cell Death & Differentiation (2022doi
 
Dnah9 mutant mice and organoid models recapitulate the clinical features of patients with PCD and provide an excellent platform for drug screening
Zheng, Rui; Yang, Wenhao; Wen, Yuting; Xie, Liang; Shi, Fang; Lu, Danli; Luo, Jiaxin; Li, Yan; Zhang, Rui; Chen, Ting; Chen, Lina; Xu, Wenming; Liu, Hanmin
Cell Death & Disease 13 (6) (2022559 doi
 
Deadenylase-dependent mRNA decay of GDF15 and FGF21 orchestrates food intake and energy expenditure
Katsumura, Sakie; Siddiqui, Nadeem; Goldsmith, Michael Rock; Cheah, Jaime H.; Fujikawa, Teppei; Minegishi, Genki; Yamagata, Atsushi; Yabuki, Yukako; Kobayashi, Kaoru; Shirouzu, Mikako; Inagaki, Takeshi; Huang, Tim H. M.; Musi, Nicolas; Topisirovic, Ivan; Larsson, Ola; Morita, Masahiro
Cell Metabolism 34 (4) (2022564-580.e8 doi
 
STING orchestrates the crosstalk between polyunsaturated fatty acid metabolism and inflammatory responses
Vila, Isabelle K.; Chamma, Hanane; Steer, Alizée; Saccas, Mathilde; Taffoni, Clara; Turtoi, Evgenia; Reinert, Line S.; Hussain, Saqib; Marines, Johanna; Jin, Lei; Bonnefont, Xavier; Hubert, Mathieu; Schwartz, Olivier; Paludan, Soren R.; Van Simaeys, Gaetan; Doumont, Gilles; Sobhian, Bijan; Vlachakis, Dimitrios; Turtoi, Andrei; Laguette, Nadine
Cell Metabolism 34 (1) (2022125-139.e8 doi
 
Characterization of a small molecule inhibitor of disulfide reductases that induces oxidative stress and lethality in lung cancer cells
Johnson, Fraser D.; Ferrarone, John; Liu, Alvin; Brandstädter, Christina; Munuganti, Ravi; Farnsworth, Dylan A.; Lu, Daniel; Luu, Jennifer; Sihota, Tianna; Jansen, Sophie; Nagelberg, Amy; Shi, Rocky; Forcina, Giovanni C.; Zhang, Xu; Cheng, Grace S. W.; Spencer Miko, Sandra E.; de Rappard-Yuswack, Georgia; Sorensen, Poul H.; Dixon, Scott J.; Guha, Udayan; Becker, Katja; Djaballah, Hakim; Somwar, Romel; Varmus, Harold; Morin, Gregg B.; Lockwood, William W.
Cell Reports 38 (6) (2022110343 doi
 
Cholesterylation of Smoothened is a calcium-accelerated autoreaction involving an intramolecular ester intermediate
Hu, Ao; Zhang, Jing-Zan; Wang, Jie; Li, Chen-Chen; Yuan, Meng; Deng, Gang; Lin, Zi-Cun; Qiu, Zhi-Ping; Liu, Hu-Yue; Wang, Xian-Wei; Wei, Peng-Cheng; He, Xiao; Zhao, Xiaolu; Qiu, Wen-Wei; Song, Bao-Liang
Cell Research (2022doi
 
Integrated approach to functional analysis of an ERBB2 variant of unknown significance detected by a cancer gene panel test
Harada, Yohei; Sato, Akemi; Araki, Mitsugu; Matsumoto, Shigeyuki; Isaka, Yuta; Sagae, Yukari; Abe, Tomonori; Aoyagi, Yasuko; Sueoka, Eisaburo; Okuno, Yasushi; Kimura, Shinya; Sueoka-Aragane, Naoko
Cellular Oncology (2022doi
 
H2S biogenesis by cystathionine beta-synthase: mechanism of inhibition by aminooxyacetic acid and unexpected role of serine
Petrosino, Maria; Zuhra, Karim; Kopec, Jola; Hutchin, Andrew; Szabo, Csaba; Majtan, Tomas
Cellular and Molecular Life Sciences 79 (8) (2022438 doi
 
Essential role of a conserved aspartate for the enzymatic activity of plasmanylethanolamine desaturase
Werner, Ernst R.; Fernández-Quintero, Monica L.; Hulo, Nicolas; Golderer, Georg; Sailer, Sabrina; Lackner, Katharina; Werner-Felmayer, Gabriele; Liedl, Klaus R.; Watschinger, Katrin
Cellular and Molecular Life Sciences 79 (4) (2022214 doi
 
Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation
Bleem, Alissa; Kuatsjah, Eugene; Presley, Gerald N.; Hinchen, Daniel J.; Zahn, Michael; Garcia, David C.; Michener, William E.; König, Gerhard; Tornesakis, Konstantinos; Allemann, Marco N.; Giannone, Richard J.; McGeehan, John E.; Beckham, Gregg T.; Michener, Joshua K.
Chem Catalysis (2022doi
 
Selective and Reversible Ligand Assembly on the DNA and RNA Repeat Sequences in Myotonic Dystrophy
Krueger, Sarah B.; Lanzendorf, Amie; Jeon, Hyoeun; Zimmerman, Steven C.
ChemBioChem n/a (n/a) (2022doi
 
Fragment screening yields a small-molecule stabilizer of 14-3-3 dimers that modulates client protein interactions
Brink, Hendrik; Riemens, Rick; Thee, Stephanie; Bieshuizen, Berend; Da Costa Pereira, Daniel; Wijtmans, Maikel; De Esch, Iwan J. P.; Smit, Martine J.; De Boer, Albertus H.
ChemBioChem n/a (n/a) (2022doi
 
An Ensemble Structure and Physiochemical (SPOC) Descriptor for Machine-Learning Prediction of Chemical Reaction and Molecular Properties
Yang, Qi; Liu, Yidi; Cheng, Junjie; Li, Yao; Liu, Siyuan; Duan, Yingdong; Zhang, Long; Luo, Sanzhong
ChemPhysChem n/a (n/a) (2022doi
 
In silico studies on recreational drugs: 3D-QSAR prediction of classified and de novo designer benzodiazepines
Catalani, Valeria; Floresta, Giuseppe; Botha, Michelle; Corkery, John Martin; Guirguis, Amira; Vento, Alessandro; Abbate, Vincenzo; Schifano, Fabrizio
Chemical Biology & Drug Design n/a (n/a) (2022doi
 
2, 4, 5-Trideoxyhexopyranosides Derivatives of Diphyllin: Synthesis and Anticancer activity
Cai, Rui; Li, Yu; Zhu, Li; Wei, Caiyan; Bao, Xiaofeng; Zhao, Yu
Chemical Biology & Drug Design n/a (n/a) (2022doi
 
Design and Synthesis of Five-membered Heterocyclic Derivatives of Istradefylline with Comparable Pharmacological Activity
Wang, Yiyun; Wang, Hongyi; Xu, Haojie; Zheng, Zhonghui; Meng, Zihui; Xu, Zhibin; Li, Jiarong; Xue, Min
Chemical Biology & Drug Design n/a (n/a) (2022doi
 
In vitro cytotoxicity and docking study of novel symmetric and asymmetric dihydropyridines and pyridines as EGFR tyrosine kinase inhibitors
Mansour, Basem; Bayoumi, Waleed A.; El-Sayed, Magda A.; Abouzeid, Laila A.; Massoud, Mohammed A. M.
Chemical Biology & Drug Design n/a (n/a) (2022doi
 
Discovery of 3-(2-aminoethyl)-thiazolidine-2,4-diones as a Novel Chemotype of Sigma-1 Receptor Ligands
Elkholy, Nada; Abdelwaly, Ahmad; Mohamed, Karim; Amata, Emanuele; Lombino, Jessica; Cosentino, Giuseppe; Intagliata, Sebastiano; Helal, Mohamed A.
Chemical Biology & Drug Design n/a (n/a) (2022doi
 
New Oxadiazole bearing Thiosemicarbazide Analogues: Synthesis, Anti-Alzheimer inhibitory potential and their Molecular Docking Study
Ullah, Hayat; Fayyaz, Fatima; Hussain, Amjad; Rahim, Fazal; Hayat, Shawkat; Uddin, Imad; Khan, Fahad; Zada, Hussan; Rehman, Ashfaq Ur; Wadood, Abdul; Khan, Khalid Mohammed
Chemical Data Collections (2022100915 doi
 
Norfloxacin co-amorphous salt systems: Effects of molecular descriptors on the formation and physical stability of co-amorphous systems
Deng, Yuehua; Deng, Wenhao; Huang, Wenquan; Zheng, Zhiyong; Zhang, Rui; Liu, Shiyuan; Jiang, Yanbin
Chemical Engineering Science 253 (2022117549 doi
 
Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel
Ma, Shifan; Sun, Zhuyezi; Jing, Yankang; McGann, Mark; Vajda, Sandor; Enyedy, Istvan J.
Chemical Research in Toxicology (2022doi
 
Peptide Tool-Driven Functional Elucidation of Biomolecules Related to Endocrine System and Metabolism
Takayama, Kentaro
Chemical and Pharmaceutical Bulletin 70 (6) (2022413-419 doi
 
Recent Advances in Influenza, HIV and SARS-CoV-2 Infection Prevention and Drug Treatment—The Need for Precision Medicine
Kálai, Tamás; Pongrácz, Judit E.; Mátyus, Péter
Chemistry 4 (2) (2022doi
 
In Silico Analysis of Binding Stability of Quercetin with CmpA and In Vitro Growth Inhibition Study of Cyanobacterial Species Using Azadirachta indica Extracts
Mir, Showkat Ahmad; Nayak, Binata
Chemistry Africa (2022doi
 
Ligand-Dissociation-Type N,N-Dimethylaminopyrene Probes for in situ Site-Specific Protein Labeling
Tsuda, Tomohito; Arai, Atsushi; Kita, Masaki
Chemistry – An Asian Journal n/a (n/a) (2022doi
 
One-Pot Microwave-Assisted Synthesis, in Vitro Anti-inflammatory Evaluation and Computer-Aided Molecular Design of Novel Sulfamide-Containing Bisphosphonates Derivatives
Amira, Aϊcha; K'Tir, Hacène; Aouf, Zineb; Khaldi, Taha; Bentoumi, Houria; Khattabi, Latifa; Zerrouki, Rachida; Ibrahim-Ouali, Malika; Aouf, Nour-Eddine
ChemistrySelect 7 (28) (2022e202201889 doi
 
Recent Developments in the Synthesis of N-Heterocyclic Compounds as α-Amylase Inhibitors via In-Vitro and In-Silico Analysis: Future Drugs for Treating Diabetes
Garg, Pooja; Rawat, Ravindra Singh; Bhatt, Harshil; Kumar, Sanjit; Reddy, Sabbasani Rajasekhara
ChemistrySelect 7 (28) (2022e202201706 doi
 
Design, Synthesis, In-Vivo Anti-Diabetic Activity, In-Vitro α-Glucosidase Inhibitory Activity and Molecular Docking Studies of Some Quinazolinone Derivatives
Ibrahim, Albaraa; Sakr, Helmy M.; Ayyad, Rezk R.; Khalifa, Mohamed M.
ChemistrySelect 7 (14) (2022e202104590 doi
 
Predicting cytotoxicity of binary pollutants towards a human cell panel in environmental water by experimentation and deep learning methods
Wang, Jiahui; Su, Gaoxing; Yan, Xiliang; Zhang, Wei; Jia, Jianbo; Yan, Bing
Chemosphere 287 (2022132324 doi
 
Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities
Yasuda, Ikki; Endo, Katsuhiro; Yamamoto, Eiji; Hirano, Yoshinori; Yasuoka, Kenji
Communications Biology 5 (1) (2022481 doi
 
Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay
Narayanan, Anoop; Narwal, Manju; Majowicz, Sydney A.; Varricchio, Carmine; Toner, Shay A.; Ballatore, Carlo; Brancale, Andrea; Murakami, Katsuhiko S.; Jose, Joyce
Communications Biology 5 (1) (2022169 doi
 
Targeting undruggable carbohydrate recognition sites through focused fragment library design
Shanina, Elena; Kuhaudomlarp, Sakonwan; Siebs, Eike; Fuchsberger, Felix F.; Denis, Maxime; da Silva Figueiredo Celestino Gomes, Priscila; Clausen, Mads H.; Seeberger, Peter H.; Rognan, Didier; Titz, Alexander; Imberty, Anne; Rademacher, Christoph
Communications Chemistry 5 (1) (202264 doi
 
In Silico Analysis of the Multi-Targeted Mode of Action of Ivermectin and Related Compounds
Aminpour, Maral; Cannariato, Marco; Preto, Jordane; Safaeeardebili, M. E.; Moracchiato, Alexia; Doria, Domiziano; Donato, Francesca; Zizzi, Eric A.; Deriu, Marco A.; Scheim, David E.; Santin, Alessandro D.; Tuszynski, Jack A.
Computation 10 (4) (2022doi
 
Structural characterization of a cross-protective natural chimera of factor H binding protein from meningococcal serogroup B strain NL096
Veggi, Daniele; Malito, Enrico; Lo Surdo, Paola; Pansegrau, Werner; Rippa, Valentina; Wahome, Newton; Savino, Silvana; Masignani, Vega; Pizza, Mariagrazia; Bottomley, Matthew J.
Computational and Structural Biotechnology Journal (2022doi
 
Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature’s toolbox of bioactive compounds
Antonopoulou, Io; Sapountzaki, Eleftheria; Rova, Ulrika; Christakopoulos, Paul
Computational and Structural Biotechnology Journal (2022doi
 
Conformational dynamics promotes disordered regions from function-dispensable to essential in evolved site-specific DNA recombinases
Guillén-Pingarrón, Carla; Guillem-Gloria, Pedro M.; Soni, Anjali; Ruiz-Gómez, Gloria; Augsburg, Martina; Buchholz, Frank; Anselmi, Massimiliano; Teresa Pisabarro, M.
Computational and Structural Biotechnology Journal (2022doi
 
Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel
Immadisetty, Kalyan; Polasa, Adithya; Shelton, Reid; Moradi, Mahmoud
Computational and Structural Biotechnology Journal 20 (20222539-2550 doi
 
Discovering novel inhibitors of P2Y12 receptor using structure-based virtual screening, molecular dynamics simulation and MMPBSA approaches
Halim, Sobia Ahsan; Waqas, Muhammad; Asim, Ayesha; Khan, Majid; Khan, Ajmal; Al-Harrasi, Ahmed
Computers in Biology and Medicine 147 (2022105743 doi
 
Protein structural bioinformatics: An overview
Paiva, Vinícius de Almeida; Gomes, Isabela de Souza; Monteiro, Cleiton Rodrigues; Mendonça, Murillo Ventura; Martins, Pedro Magalhães; Santana, Charles Abreu; Gonçalves-Almeida, Valdete; Izidoro, Sandro Carvalho; Melo-Minardi, Raquel Cardoso de; Silveira, Sabrina de Azevedo
Computers in Biology and Medicine (2022105695 doi
 
Crystal structure of Acetyl-CoA carboxylase (AccB) from Streptomyces antibioticus and insights into the substrate-binding through in silico mutagenesis and biophysical investigations
Ali, Imtiaz; Khan, Abbas; Fa, Zhang; Khan, Taimoor; Wei, Dong-Qing; Zheng, Jianting
Computers in Biology and Medicine 145 (2022105439 doi
 
Synthesis, characterization, thermal properties, antimicrobial evaluation, ADMET study, and molecular docking simulation of new mono Cu (II) and Zn (II) complexes with 2-oxoindole derivatives
Ragab, Ahmed; Ammar, Yousry A.; Ezzat, Ahmed; Mahmoud, Ammar M.; Mohamed, Mahmoud Basseem I.; El-Tabl, Abdou S.; Farag, Rabie S.
Computers in Biology and Medicine 145 (2022105473 doi
 
Differential analysis of Orientia tsutsugamushi genomes for therapeutic target identification and possible intervention through natural product inhibitor screening
Basharat, Zarrin; Akhtar, Umaima; Khan, Kanwal; Alotaibi, Ghallab; Jalal, Khurshid; Abbas, Muhammad Naseer; Hayat, Ajmal; Ahmad, Diyar; Hassan, Syed Shah
Computers in Biology and Medicine 141 (2022105165 doi
 
Polyoxidovanadates' interactions with proteins: An overview
Aureliano, Manuel; Gumerova, Nadiia I.; Sciortino, Giuseppe; Garribba, Eugenio; McLauchlan, Craig C.; Rompel, Annette; Crans, Debbie C.
Coordination Chemistry Reviews 454 (2022214344 doi
 
Theoretical and Structural Understanding of the Different Factors Influencing the Formation of Multicomponent Crystals of 2,4-Dichlorophenoxyacetic Acid with N-heterocyclic Compounds
Fang, Lan; Ma, Yiming; Xiao, Yuntian; Li, Zhonghua; Gao, Zhenguo; Wu, Songgu; Rohani, Sohrab; Gong, Junbo
Crystal Growth & Design (2022doi
 
Pharmacological Evaluation of Novel 1,2,4-triazine Derivatives Containing Thiazole Ring against Hepatocellular Carcinoma
Mohamed, Heba; Al-Ghareeb, Mohamed; Abd-Allah, Raghda
Current Bioactive Compounds 18 (2) (202212-25 doi
 
Quantitative In Silico Evaluation of Allergenic Proteins from Anacardium occidentale, Carya illinoinensis, Juglans regia and Pistacia vera and Their Epitopes as Precursors of Bioactive Peptides
Minkiewicz, Piotr; Mattison, Christopher P.; Darewicz, Małgorzata
Current Issues in Molecular Biology 44 (7) (2022doi
 
A New EGFR Inhibitor from Ficus benghalensis Exerted Potential Anti-Inflammatory Activity via Akt/PI3K Pathway Inhibition
Alaaeldin, Rania; Hassan, Heba A.; Abdel-Rahman, Islam M.; Mohyeldin, Reham H.; Youssef, Nancy; Allam, Ahmed E.; Abdelwahab, Sayed F.; Zhao, Qing-Li; Fathy, Moustafa
Current Issues in Molecular Biology 44 (7) (2022doi
 
Role of Penicillin-Binding Protein 1b in the Biofilm Inhibitory Efficacy of Ceftazidime Against Escherichia coli
Sun, Fengjun; Sun, Yixuan; Wang, Yu; Yuan, Qian; Xiong, Lirong; Feng, Wei; Xia, Peiyuan
Current Microbiology 79 (9) (2022271 doi
 
Opportunities and challenges for model utilization in the biopharmaceutical industry: current versus future state
Babi, Deenesh K.; Griesbach, Jan; Hunt, Stephen; Insaidoo, Francis; Roush, David; Todd, Robert; Staby, Arne; Welsh, John; Wittkopp, Felix
Current Opinion in Chemical Engineering 36 (2022100813 doi
 
3D QSAR and Pharmacophore Studies on Inhibitors of insuline like Growth Factor 1 receptor (IGF-1R) and Insulin receptor (IR) as Potential Anti-Cancer Agents
Pasha, Mustafa Kamal; Jabeen, Ishrat; Samarasinghe, Sandhya
Current Research in Chemical Biology (2022100019 doi
 
Sulfated Progesterone Metabolites That Enhance Insulin Secretion Via Trpm3 are Reduced in Serum From Women with Gestational Diabetes Mellitus
Fan, Hei Man; Mitchell, Alice L.; Bellafante, Elena; McIlvride, Saraid; Primicheru, Laura I.; Giorgi, Mirko; Eberini, Ivano; Syngelaki, Argyro; Lövgren-Sandblom, Anita; Jones, Peter; McCance, David; Sukumar, Nithya; Periyathambi, Nishanthi; Weldeselassie, Yonas; Hunt, Katharine F.; Nicolaides, Kypros H.; Andersson, David; Bevan, Stuart; Seed, Paul T.; Bewick, Gavin A.; Bowe, James E.; Fraternali, Franca; Saravanan, Ponnusamy; Marschall, HannsUlrich; Williamson, Catherine
Diabetes (2022db210702 doi
 
Identification of Ascorbic Acid and Gallic Acid as Novel Inhibitors of Secreted Frizzled-Related Protein for the Treatment of Obesity-Induced Type 2 Diabetes
Bukhari, Shazia Anwer; Yasmin, Aysha; Rasul, Azhar; Zahoor, Muhammad Asif; Mustafa, Ghulam; Al Farraj, Dunia A.; Darwish, Noura M.; Aleya, Lotfi; Rehman, Asim
Dose-Response 20 (1) (202215593258211069707 doi
 
Fenticonazole nitrate loaded trans-novasomes for effective management of tinea corporis: design characterization, in silico study, and exploratory clinical appraisal
Albash, Rofida; Ragaie, Maha H.; Hassab, Mahmoud A. El; El-Haggar, Radwan; Eldehna, Wagdy M.; Al-Rashood, Sara T.; Mosallam, Shaimaa
Drug Delivery 29 (1) (20221100-1111 doi
 
Design, synthesis, and biological evaluation of thienopyrimidine and thienotriazine derivatives as multitarget anti-Alzheimer agents
Eissa, Kholoud I.; Kamel, Mona M.; Mohamed, Lamia W.; Galal, Mai A.; Kassab, Asmaa E.
Drug Development Research n/a (n/a) (2022doi
 
A new exploration toward adamantane derivatives as potential anti-MDR agents: Design, synthesis, antimicrobial, and radiosterilization activity as potential topoisomerase IV and DNA gyrase inhibitors
Ragab, Ahmed; Abusaif, Moustafa S.; Aboul-Magd, Dina S.; Wassel, Mohammed M. S.; Elhagali, Gameel A. M.; Ammar, Yousry A.
Drug Development Research n/a (n/a) (2022doi
 
Click chemistry-based synthesis of new benzenesulfonamide derivatives bearing triazole ring as selective carbonic anhydrase II inhibitors
Ewies, Ewies F.; Sabry, Eman; Bekheit, Mohamed S.; Fouad, Marwa A.; Vullo, Daniela; Supuran, Claudiu T.
Drug Development Research n/a (n/a) (2022doi
 
New benzothienopyrimidine derivatives as dual EGFR/ARO inhibitors: Design, synthesis, and their cytotoxic effect on MCF-7 breast cancer cell line
Sobh, Eman A.; Khalil, Nadia A.; Faggal, Samar I.; Hassan, Marwa S. A.
Drug Development Research n/a (n/a) (2022doi
 
Mutation informatics: SARS-CoV-2 receptor-binding domain of the spike protein
Verma, Saroj; Patil, Vaishali M.; Gupta, Manish K.
Drug Discovery Today (2022doi
 
Yes SIR! On the structure–inactivity relationships in drug discovery
López-López, Edgar; Fernández-de Gortari, Eli; Medina-Franco, José L.
Drug Discovery Today (2022doi
 
Drug repurposing against SARS-CoV-2 using computational approaches
Kumar, Sumit; Kovalenko, Svitlana; Bhardwaj, Shakshi; Sethi, Aaftaab; Gorobets, Nikolay Yu; Desenko, Sergey M.; Poonam; Rathi, Brijesh
Drug Discovery Today (2022doi
 
Vitamin D receptor enhances the NLRC4 inflammasome activation by promoting NAIPs–NLRC4 association
Chen, Xin; Zhang, Zaikui; Sun, Naishuang; Li, Jinzhou; Ma, Zemeng; Rao, Zebing; Sun, Xiaomeng; Zeng, Qiang; Wu, Yuxuan; Li, Jiahuang; Zhang, Jing; Chen, Yunzi
EMBO reports n/a (n/a) (2022e54611 doi
 
CG7630 is the Drosophila melanogaster homolog of the cytochrome c oxidase subunit COX7B
Brischigliaro, Michele; Cabrera-Orefice, Alfredo; Sturlese, Mattia; Elurbe, Dei M.; Frigo, Elena; Fernandez-Vizarra, Erika; Moro, Stefano; Huynen, Martijn A.; Arnold, Susanne; Viscomi, Carlo; Zeviani, Massimo
EMBO reports n/a (n/a) (2022e54825 doi
 
Quantitative Structure Retention/Activity Relationship Study of some Dialkoxybenzamide Phosphodiesterase-4B Inhibitors
Al-Khalil Bek, Nouran; El-Zaher, Asmaa; Fouad, Marwa A.; Sammany, Mohammad; El-Ashrey, Mohamed
Egyptian Journal of Chemistry 65 (9) (2022763-775 doi
 
Inhibition Effects of Lisinopril and Quinapril on Theactivity of Carbonic Anhydrase: in Vitro and Molecular Docking Studies
Al-Tameem, Mohammed i S. M.
Egyptian Journal of Chemistry (2022doi
 
Dose Addition in the Induction of Craniofacial Malformations in Zebrafish Embryos Exposed to a Complex Mixture of Food-Relevant Chemicals with Dissimilar Modes of Action
Van Der Ven Leo, T. M.; Van Ommeren, Paul; Zwart Edwin, P.; Gremmer Eric, R.; Hodemaekers Hennie, M.; Heusinkveld Harm, J.; van Klaveren Jacob, D.; Rorije, Emiel
Environmental Health Perspectives 130 (4) (2022047003 doi
 
Predicting Prenatal Developmental Toxicity Based On the Combination of Chemical Structures and Biological Data
Ciallella, Heather L.; Russo, Daniel P.; Sharma, Swati; Li, Yafan; Sloter, Eddie; Sweet, Len; Huang, Heng; Zhu, Hao
Environmental Science & Technology (2022doi
 
In vivo evaluation and molecular docking studies of Schinus molle L. fruit extract protective effect against isoproterenol-induced infarction in rats
Feriani, Anouar; Tir, Meriam; Aldahmash, Waleed; Mnafgui, Kais; Hichem, Alimi; Gómez-Caravaca, Ana María; del Mar Contreras, María; Taamalli, Amani; Alwasel, Saleh; Segura-Carretero, Antonio; Tlili, Nizar; Harrath, Abdel Halim
Environmental Science and Pollution Research (2022doi
 
A Non-coded β2,2-Amino Acid with Isoxazoline Core Able to Stabilize Peptides Folding Through an Unprecedented Hydrogen Bond
Bucci, Raffaella; Vaghi, Francesco; Di Lorenzo, Davide; Anastasi, Francesco; Broggini, Gianluigi; Lo Presti, Leonardo; Contini, Alessandro; Gelmi, Maria Luisa
European Journal of Organic Chemistry n/a (n/a) (2022doi
 
Structural optimization of 4-(imidazol-5-yl)pyridine derivatives affords broad-spectrum anticancer agents with selective B-RAFV600E/p38α kinase inhibitory activity: Synthesis, in vitro assays and in silico study
Ali, Eslam M. H.; Mersal, Karim I.; Ammar, Usama M.; Zaraei, Seyed-Omar; Abdel-Maksoud, Mohammed S.; El-Gamal, Mohammed I.; Haque, Md Mamunul; Das, Tanuza; Kim, Eunice EunKyeong; Lee, Jun-Seok; Lee, Kwan Hyi; Kim, Hee-Kwon; Oh, Chang-Hyun
European Journal of Pharmaceutical Sciences (2022106115 doi
 
Discovery and reduction of tryptophan oxidation-induced IgG1 fragmentation in a polysorbate 80-dependent manner
Liu, Yue; Li, Hao; Yan, Zhen; Zhang, Lianshan; Sun, Piaoyang
European Journal of Pharmaceutics and Biopharmaceutics (2022doi
 
Influence of calcium and potassium ions on the rheological properties and network formation of hybrid gels constructed with iota-carrageenan and Ala-Lys dipeptide
Yan, Jia-Nan; Han, Yi-Tong; Liu, Xiao-Yang; Du, Yi-Nan; Wu, Hai-Tao
European Polymer Journal (2022111470 doi
 
Salvianolic Acid B Attenuates Iopromide-Induced Renal Tubular Epithelial Cell Injury by Inhibiting the TLR4/NF-κB/NLRP3 Signaling Pathway
Pei, Ming Xin; Dong, Shu Jun; Gao, Xin Yue; Luo, Ting; Fan, Dong; Jin, Jun Feng; Zhao, Xiao Duo; Chen, Yan Ling
Evidence-Based Complementary and Alternative Medicine 2022 (20228400496 doi
 
Urease and α-Chymotrypsin Inhibitory Activities and Molecular Docking Studies of Alkaloids Isolated from Medicinal Plant Isatis minima Bunge
Fozia, Fozia; Ahmad, Ijaz; Haq, Zia ul; Wadood, Abdul; Khan, Hidayat Ullah; Ahmed, Mushtaq; Jamila, Nargis; Ullah, Riaz; Alotaibi, Amal; Sultan, Mujeeb A.
Evidence-Based Complementary and Alternative Medicine 2022 (20221904874 doi
 
Rules of Chinese Herbal Intervention of Radiation Pneumonia Based on Network Pharmacology and Data Mining
Dan, Wenchao; Wu, Cong; Xue, Chunyan; Liu, Jinlei; Guo, Xinyuan; Lian, Yanjie
Evidence-Based Complementary and Alternative Medicine 2022 (20227313864 doi
 
Antioxidant, Enzyme Inhibitory, and Molecular Docking Approaches to the Antidiabetic Potentials of Bioactive Compounds from Persicaria hydropiper L
Ayaz, Muhammad; Sadiq, Abdul; Mosa, Osama F.; Zafar, Tariq Abdalla; Eisa Hamdoon, Alashary Adam; Elkhalifa, Modawy Elnour Modawy; Elawad, Mohammed Ahmed; Ahmed, Alshebli; Ullah, Farhat; Ghufran, Mehreen; Kabra, Atul
Evidence-Based Complementary and Alternative Medicine 2022 (20226705810 doi
 
In Vivo Anti-Inflammatory, Analgesic, Sedative, and Muscle Relaxant Activities and Molecular Docking Analysis of Phytochemicals from Euphorbia pulcherrima
Aljohani, Abdullah S. M.; Alhumaydhi, Fahad A.; Rauf, Abdur; Hamad, Essam M.; Rashid, Umer
Evidence-Based Complementary and Alternative Medicine 2022 (20227495867 doi
 
Drug Discovery of Plausible Lead Natural Compounds That Target the Insulin Signaling Pathway: Bioinformatics Approaches
Shanak, Siba; Bassalat, Najlaa; Barghash, Ahmad; Kadan, Sleman; Ardah, Mahmoud; Zaid, Hilal
Evidence-Based Complementary and Alternative Medicine 2022 (20222832889 doi
 
Inferences of carboplatin response-related signature by integrating multiomics data in ovarian serous cystadenocarcinoma
Yan, Jia-qing; Liu, Min; Ma, Ying-lin; Le, Kai-di; Dong, Bin; Li, Guo-hui
Experimental Biology and Medicine (202215353702221083254 doi
 
Targeting SHP2 phosphatase in hematological malignancies
Kanumuri, Rahul; Kumar Pasupuleti, Santhosh; Burns, Sarah S.; Ramdas, Baskar; Kapur, Reuben
Expert Opinion on Therapeutic Targets 26 (4) (2022319-332 doi
 
Commikuanoids A-C: New cycloartane triterpenoids with exploration of carbonic anhydrase-II inhibition from the resins of Commiphora kua by in vitro and in silico molecular docking
Rehman, Najeeb Ur; Halim, Sobia Ahsan; Khan, Ajmal; Khan, Majid; Al-Hatmi, Saif; Al-Harrasi, Ahmed
Fitoterapia (2022105125 doi
 
Identification of novel umami molecules via QSAR models and molecular docking
Xiu, Hongxia; Liu, Yajie; Yang, Huihui; Ren, Haibin; Luo, Bowen; Wang, Zhipeng; Shao, Hong; Wang, Fengzhong; Zhang, Jingjian; Wang, Yutang
Food & Function (2022doi
 
Precise Hapten Design of Sulfonamides by Combining Machine Learning and 3D-QSAR Approaches
Chen, Yan-ni; Qian, Jie; Liang, Rui; Zeng, Wen-bin; Dong, Jie; Lin, Qin-Lu
Food Analytical Methods (2022doi
 
Relationship of co-gelation and co-aggregation on egg white ovalbumin-lysozyme heteroprotein complex: Formation and thermodynamics
Liu, Jingbo; Jiang, Hongyu; Zhang, Min; Yang, Meng; Zhang, Ting; Du, Zhiyang; Xu, Menglei; Liu, Xuanting
Food Chemistry 388 (2022133030 doi
 
Comprehensive Metabolite Profiling of Phoenix rupicola pulp and seeds using UPLC-ESI-MS/MS and Evaluation of their Estrogenic Activity in ovariectomized rat model
Mohamed AbouZeid, Enaam; Hassan Afifi, Ahmed; Salama, Abeer; Ali Hussein, Rehab; S.Youssef, Fadia; El-Ahmady, Sherweit H.; Mohamed Ammar, Nagwa
Food Research International (2022111308 doi
 
Screening of α-glucosidase inhibitors in large-leaf yellow tea by offline bioassay coupled with liquid chromatography tandem mass spectrometry
Wu, You; Han, Zisheng; Wen, Mingchun; Ho, Chi-Tang; Jiang, Zongde; Wang, Yijun; Xu, Na; Xie, Zhongwen; Zhang, Jinsong; Zhang, Liang; Wan, Xiaochun
Food Science and Human Wellness 11 (3) (2022627-634 doi
 
In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes
Hassane, Abdallah M. A.; Hussien, Saleh M.; Abouelela, Mohamed E.; Taha, Taher M.; Awad, Mohamed F.; Mohamed, Hassan; Hassan, Mohammad M.; Hassan, Mohammad H. A.; Abo-Dahab, Nageh F.; El-Shanawany, Abdel-Rehim A.
Frontiers in Bioengineering and Biotechnology 10 (2022doi
 
Editorial: The Advances in Semen Evaluation
Rodriguez-Martinez, Heriberto; McGowan, Michael Robert; Nagy, Szabolcs; Alvarez-Rodríguez, Manuel
Frontiers in Veterinary Science 9 (2022)
 
Platelet Activating Factor Receptor Exaggerates Microglia-Mediated Microenvironment by IL10-STAT3 Signaling: A Novel Potential Biomarker and Target for Diagnosis and Treatment of Alzheimer's Disease
Liu, Junxiu; Jiao, Linchi; Zhong, Xin; Yao, Weifan; Du, Ke; Lu, Senxu; Wu, Yuqiang; Ma, Tianxin; Tong, Junhui; Xu, Mingyue; Jiang, Wenjuan; Wang, Yubao; He, Miao; Xin, Wei; Liu, Mingyan
Frontiers in aging neuroscience 14 (2022856628-856628 doi
 
In silico discovery of non-psychoactive scaffolds in Cannabis halting SARS-CoV-2 host entry and replication machinery
Khattab, Amira R.; Teleb, Mohamed
Future Virology (2022doi
 
A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines
Furukawa, Ayaka; Ono, Satoshi; Yamada, Katsuya; Torimoto, Nao; Asayama, Mahoko; Muto, Shigeharu
Genes and Environment 44 (1) (202210 doi
 
A novel DPH5-related diphthamide-deficiency syndrome causing embryonic lethality or profound neurodevelopmental disorder
Shankar, Suma P.; Grimsrud, Kristin; Lanoue, Louise; Egense, Alena; Willis, Brandon; Hörberg, Johanna; AlAbdi, Lama; Mayer, Klaus; Ütkür, Koray; Monaghan, Kristin G.; Krier, Joel; Stoler, Joan; Alnemer, Maha; Shankar, Prabhu R.; Schaffrath, Raffael; Alkuraya, Fowzan S.; Brinkmann, Ulrich; Eriksson, Leif A.; Lloyd, Kent; Rauen, Katherine A.; Acosta, Maria T.; Adam, Margaret; Adams, David R.; Alvey, Justin; Amendola, Laura; Andrews, Ashley; Ashley, Euan A.; Azamian, Mahshid S.; Bacino, Carlos A.; Bademci, Guney; Balasubramanyam, Ashok; Baldridge, Dustin; Bale, Jim; Bamshad, Michael; Barbouth, Deborah; Bayrak-Toydemir, Pinar; Beck, Anita; Beggs, Alan H.; Behrens, Edward; Bejerano, Gill; Bennet, Jimmy; Berg-Rood, Beverly; Bernstein, Jonathan A.; Berry, Gerard T.; Bican, Anna; Bivona, Stephanie; Blue, Elizabeth; Bohnsack, John; Bonner, Devon; Botto, Lorenzo; Boyd, Brenna; Briere, Lauren C.; Brokamp, Elly; Brown, Gabrielle; Burke, Elizabeth A.; Burrage, Lindsay C.; Butte, Manish J.; Byers, Peter; Byrd, William E.; Carey, John; Carrasquillo, Olveen; Cassini, Thomas; Peter Chang, Ta Chen; Chanprasert, Sirisak; Chao, Hsiao-Tuan; Clark, Gary D.; Coakley, Terra R.; Cobban, Laurel A.; Cogan, Joy D.; Coggins, Matthew; Cole, F. Sessions; Colley, Heather A.; Cooper, Cynthia M.; Cope, Heidi; Craigen, William J.; Crouse, Andrew B.; Cunningham, Michael; D'Souza, Precilla; Dai, Hongzheng; Dasari, Surendra; Davis, Joie; Dayal, Jyoti G.; Deardorff, Matthew; Dell'Angelica, Esteban C.; Dipple, Katrina; Doherty, Daniel; Dorrani, Naghmeh; Doss, Argenia L.; Douine, Emilie D.; Duncan, Laura; Earl, Dawn; Eckstein, David J.; Emrick, Lisa T.; Eng, Christine M.; Esteves, Cecilia; Falk, Marni; Fernandez, Liliana; Fieg, Elizabeth L.; Fisher, Paul G.; Fogel, Brent L.; Forghani, Irman; Gahl, William A.; Glass, Ian; Gochuico, Bernadette; Godfrey, Rena A.; Golden-Grant, Katie; Goldrich, Madison P.; Grajewski, Alana; Gutierrez, Irma; Hadley, Don; Hahn, Sihoun; Hamid, Rizwan; Hassey, Kelly; Hayes, Nichole; High, Frances; Hing, Anne; Hisama, Fuki M.; Holm, Ingrid A.; Hom, Jason; Horike-Pyne, Martha; Huang, Alden; Huang, Yong; Introne, Wendy; Isasi, Rosario; Izumi, Kosuke; Jamal, Fariha; Jarvik, Gail P.; Jarvik, Jeffrey; Jayadev, Suman; Jean-Marie, Orpa; Jobanputra, Vaidehi; Karaviti, Lefkothea; Kennedy, Jennifer; Ketkar, Shamika; Kiley, Dana; Kilich, Gonench; Kobren, Shilpa N.; Kohane, Isaac S.; Kohler, Jennefer N.; Krakow, Deborah; Krasnewich, Donna M.; Kravets, Elijah; Korrick, Susan; Koziura, Mary; Lalani, Seema R.; Lam, Byron; Lam, Christina; LaMoure, Grace L.; Lanpher, Brendan C.; Lanza, Ian R.; LeBlanc, Kimberly; Lee, Brendan H.; Levitt, Roy; Lewis, Richard A.; Liu, Pengfei; Liu, Xue Zhong; Longo, Nicola; Loo, Sandra K.; Loscalzo, Joseph; Maas, Richard L.; Macnamara, Ellen F.; MacRae, Calum A.; Maduro, Valerie V.; Mak, Bryan C.; Malicdan, May Christine V.; Mamounas, Laura A.; Manolio, Teri A.; Mao, Rong; Maravilla, Kenneth; Marom, Ronit; Marth, Gabor; Martin, Beth A.; Martin, Martin G.; Martínez-Agosto, Julian A.; Marwaha, Shruti; McCauley, Jacob; McConkie-Rosell, Allyn; McCray, Alexa T.; McGee, Elisabeth; Mefford, Heather; Merritt, J. Lawrence; Might, Matthew; Mirzaa, Ghayda; Morava, Eva; Moretti, Paolo M.; Nakano-Okuno, Mariko; Nelson, Stan F.; Newman, John H.; Nicholas, Sarah K.; Nickerson, Deborah; Nieves-Rodriguez, Shirley; Novacic, Donna; Oglesbee, Devin; Orengo, James P.; Pace, Laura; Pak, Stephen; Pallais, J. Carl; Palmer, Christina G. S.; Papp, Jeanette C.; Parker, Neil H.; Phillips, John A.; Posey, Jennifer E.; Potocki, Lorraine; Pusey, Barbara N.; Quinlan, Aaron; Raskind, Wendy; Raja, Archana N.; Rao, Deepak A.; Raper, Anna; Renteria, Genecee; Reuter, Chloe M.; Rives, Lynette; Robertson, Amy K.; Rodan, Lance H.; Rosenfeld, Jill A.; Rosenwasser, Natalie; Rossignol, Francis; Ruzhnikov, Maura; Sacco, Ralph; Sampson, Jacinda B.; Saporta, Mario; Scott, C. Ron; Schaechter, Judy; Schedl, Timothy; Schoch, Kelly; Scott, Daryl A.; Shashi, Vandana; Shin, Jimann; Silverman, Edwin K.; Sinsheimer, Janet S.; Sisco, Kathy; Smith, Edward C.; Smith, Kevin S.; Solem, Emily; Solnica-Krezel, Lilianna; Solomon, Ben; Spillmann, Rebecca C.; Stoler, Joan M.; Sullivan, Jennifer A.; Sullivan, Kathleen; Sun, Angela; Sutton, Shirley; Sweetser, David A.; Sybert, Virginia; Tabor, Holly K.; Tan, Amelia L. M.; Queenie, K. G.; Tekin, Tan Mustafa; Telischi, Fred; Thorson, Willa; Tifft, Cynthia J.; Toro, Camilo; Tran, Alyssa A.; Tucker, Brianna M.; Urv, Tiina K.; Vanderver, Adeline; Velinder, Matt; Viskochil, Dave; Vogel, Tiphanie P.; Wahl, Colleen E.; Wallace, Stephanie; Walley, Nicole M.; Walker, Melissa; Wambach, Jennifer; Wan, Jijun; Wang, Lee-kai; Wangler, Michael F.; Ward, Patricia A.; Wegner, Daniel; Weisz-Hubshman, Monika; Wener, Mark; Wenger, Tara; Perry, Katherine Wesseling; Westerfield, Monte; Wheeler, Matthew T.; Whitlock, Jordan; Wolfe, Lynne A.; Worley, Kim; Xiao, Changrui; Yamamoto, Shinya; Yang, John; Zastrow, Diane B.; Zhang, Zhe; Zhao, Chunli; Zuchner, Stephan; Bellen, Hugo; Mahoney, Rachel
Genetics in Medicine (2022doi
 
Design and prediction of novel pyrazole derivatives as potential anti-cancer compounds based on 2D-2D-QSAR study against PC-3, B16F10, K562, MDA-MB-231, A2780, ACHN and NUGC cancer cell lines
Bennani, Fatima Ezzahra; Doudach, Latifa; Karrouchi, Khalid; El rhayam, Youssef; Rudd, Christopher E.; Ansar, M’hammed; El Abbes Faouzi, My
Heliyon (2022e10003 doi
 
Design and Synthesis of Novel Enantiopure Bis(5-Isoxazolidine) Derivatives: Insights into Their Antioxidant and Antimicrobial Potential via In Silico Drug-Likeness, Pharmacokinetic, Medicinal Chemistry Properties, And Molecular Docking Studies
Adhreai, Arwa A. L.; Alsaeedy, Mohammed; Alrabie, Ali; Al-Qadsy, Inas; Dawbaa, Sam; Alaizeri, ZabnAllah M.; Alhadlaq, Hisham A.; Al-Kubati, Abdulrahman; Ahamed, Maqusood; Farooqui, Mazahar
Heliyon (2022e09746 doi
 
P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY
Beleva, E.; Tsakovska, I.; Alov, P.; Pencheva, T.; Lessigiarska, I.; Pajeva, I.
HemaSphere 6 (2022doi
 
Ofatumumab and Granzyme B as immunotoxin against CD20 antigen
Sefid, Fateme; Alagheband Bahrami, Armina; Payandeh, Zahra; Khalili, Saeed; Azamirad, Ghasem; Kalantar, Seyed Mehdy; Touhidinia, Maryam
In Silico Pharmacology 10 (1) (20226 doi
 
An in silico hierarchal approach for drug candidate mining and validation of natural product inhibitors against pyrimidine biosynthesis enzyme in the antibiotic-resistant Shigella flexneri
Basharat, Zarrin; Khan, Kanwal; Jalal, Khurshid; Ahmad, Diyar; Hayat, Ajmal; Alotaibi, Ghallab; Al Mouslem, Abdulaziz; Aba Alkhayl, Faris F.; Almatroudi, Ahmad
Infection, Genetics and Evolution 98 (2022105233 doi
 
Proteome based mapping and reverse vaccinology techniques to contrive multi-epitope based subunit vaccine (MEBSV) against Streptococcus pyogenes
Aslam, Sidra; Ashfaq, Usman Ali; Zia, Tuba; Aslam, Nosheen; Alrumaihi, Faris; Shahid, Farah; Noor, Fatima; Qasim, Muhammad
Infection, Genetics and Evolution (2022105259 doi
 
Pharmacophore-guided virtual screening and dynamic simulation of Kallikrein-5 inhibitor: Discovery of potential molecules for rosacea therapy
Hikmawati, Deis; Fakih, Taufik Muhammad; Sutedja, Endang; Dwiyana, Reiva Farah; atik, Nur; Ramadhan, Dwi Syah Fitra
Informatics in Medicine Unlocked (2022100844 doi
 
Reprofiling analysis of FDA approved drugs with upregulated differential expression genes found in hypertension
Ali, Fawad; Fang, He Liu; Shah, Fawad Ali; Muhammad, Syed Aun; Khan, Arifullah; Li, Shupeng
Informatics in Medicine Unlocked 29 (2022100895 doi
 
Consensus scoring-based virtual screening and molecular dynamics simulation of some TNF-alpha inhibitors
Boyenle, Ibrahim Damilare; Adelusi, Temitope Isaac; Ogunlana, Abdeen Tunde; Oluwabusola, Rofiat Adeyemi; Ibrahim, Najahtulahi Opeyemi; Tolulope, Ajao; Okikiola, Ogundepo Sunday; Adetunji, Bamigbade Lukman; Abioye, Ibraheem Omotayo; Kehinde Oyedele, Abdul-Quddus
Informatics in Medicine Unlocked 28 (2022100833 doi
 
Rumex Vesicarius L. extract improves the efficacy of doxorubicin in triple-negative breast cancer through inhibiting Bcl2, mTOR, JNK1 and augmenting p21 expression
Ghanem, Aml; Al-Karmalawy, Ahmed A.; Abd El Maksoud, Ahmed I.; Hanafy, Shaden M.; Emara, Hamdy A.; Saleh, Rasha M.; Elshal, Mohamed F.
Informatics in Medicine Unlocked 29 (2022100869 doi
 
Explore the activation mechanism of alcalase activity with pulsed electric field treatment: Effects on enzyme activity, spatial conformation, molecular dynamics simulation and molecular docking parameters
Li, Yinli; Zhang, Shuyu; Bao, Zhijie; Sun, Na; Lin, Sngyi
Innovative Food Science & Emerging Technologies (2022102918 doi
 
Silver Nanoparticles @ Titanate Nanotubes composite: Synthesis, Characterization, Applications and Docking
Ali, Ibraheem O.; Salama, Tarek M.; Abd El-Gawad, Ahmed; El-Henawy, Ahmed A.; Ghazy, M. B.; Bakr, Mostafa F.
Inorganic Chemistry Communications (2022109187 doi
 
Mosquitocidal Activity of the Methanolic Extract of Annickiachlorantha and Its Isolated Compounds against Culex pipiens, and Their Impact on the Non-Target Organism Zebrafish, Danio rerio
Selim, Tharwat A.; Abd-El Rahman, Ibrahim E.; Mahran, Hesham A.; Adam, Hamza A. M.; Imieje, Vincent; Zaki, Ahmed A.; Bashar, Mansour A. E.; Hwihy, Hossam; Hamed, Abdelaaty; Elhenawy, Ahmed A.; Abou-Amra, Eman S.; El-Didamony, Samia E.; Hasaballah, Ahmed I.
Insects 13 (8) (2022doi
 
Molecular modelling of novel ADCY3 variant predicts a molecular target for tackling obesity
Toumba, Meropi; Fanis, Pavlos; Vlachakis, Dimitrios; Neocleous, Vassos; Phylactou, Leonidas A.; Skordis, Nicos; Mantzoros, Christos S.; Pantelidou, Maria
Int J Mol Med 49 (1) (202210 doi
 
Tannic acid inhibits lipopolysaccharide-induced cognitive impairment in adult mice by targeting multiple pathological features
Ullah, Rahim; Ali, Gowhar; Baseer, Abdul; Irum Khan, Sumaira; Akram, Muhammad; Khan, Saifullah; Ahmad, Nisar; Farooq, Umar; Kanwal Nawaz, Nabira; Shaheen, Sarwat; Kumari, Geeta; Ullah, Ihsan
International Immunopharmacology 110 (2022108970 doi
 
The 7-Hydroxyflavone attenuates chemotherapy-induced neuropathic pain by targeting inflammatory pathway
Ullah, Rahim; Ali, Gowhar; Rasheed, Abdur; Subhan, Fazal; Khan, Ajmal; Ahsan Halim, Sobia; Al-Harrasi, Ahmed
International Immunopharmacology 107 (2022108674 doi
 
Neuropsychopharmacology of Emerging Drugs of Abuse: meta- and para-Halogen-Ring-Substituted α-PVP (“flakka”) Derivatives
Nadal-Gratacós, Núria; Lleixà, Esther; Gibert-Serramià, Mónica; Estrada-Tejedor, Roger; Berzosa, Xavier; Batllori, Xavier; Pubill, David; Camarasa, Jordi; Escubedo, Elena; López-Arnau, Raúl
International Journal of Molecular Sciences 23 (4) (2022doi
 
Novel Design of Neuropeptide-Based Drugs with β-Sheet Breaking Potential in Amyloid-Beta Cascade: Molecular and Structural Deciphers
Mocanu, Cosmin S.; Niculaua, Marius; Zbancioc, Gheorghita; Mangalagiu, Violeta; Drochioiu, Gabi
International Journal of Molecular Sciences 23 (5) (2022doi
 
VHH Structural Modelling Approaches: A Critical Review
Vishwakarma, Poonam; Vattekatte, Akhila M.; Shinada, Nicolas; Diharce, Julien; Martins, Carla; Cadet, Frédéric; Gardebien, Fabrice; Etchebest, Catherine; Nadaradjane, Aravindan A.; de Brevern, Alexandre G.
International Journal of Molecular Sciences 23 (7) (2022doi
 
Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
Suay-García, Beatriz; Bueso-Bordils, Jose I.; Falcó, Antonio; Antón-Fos, Gerardo M.; Alemán-López, Pedro A.
International Journal of Molecular Sciences 23 (3) (2022doi
 
Tumor-Specificity, Neurotoxicity, and Possible Involvement of the Nuclear Receptor Response Pathway of 4,6,8-Trimethyl Azulene Amide Derivatives
Naitoh, Kotone; Orihara, Yuta; Sakagami, Hiroshi; Miura, Takumi; Satoh, Keitaro; Amano, Shigeru; Bandow, Kenjiro; Iijima, Yosuke; Kurosaki, Kota; Uesawa, Yoshihiro; Hashimoto, Masashi; Wakabayashi, Hidetsugu
International Journal of Molecular Sciences 23 (5) (2022doi
 
A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance
Matsuzaka, Yasunari; Uesawa, Yoshihiro
International Journal of Molecular Sciences 23 (4) (2022doi
 
The DNA Methyltransferase Inhibitor RG108 is Converted to Activator Following Conjugation with Short Peptides
Rodríguez-Mejía, Leslie C.; Romero-Estudillo, Ivan; Rivillas-Acevedo, Lina A.; French-Pacheco, Leidys; Silva-Martínez, Guillermo A.; Alvarado-Caudillo, Yolanda; Colín-Castelán, Dannia; Rodríguez-Ríos, Dalia; Wrobel, Katarzyna; Wrobel, Kazimierz; Lund, Gertrud; Zaina, Silvio
International Journal of Peptide Research and Therapeutics 28 (3) (202279 doi
 
Ionic liquid of ketoprofen-piperine modulates the pharmaceutical and therapeutic characters of ketoprofen
Hassan, Sara A.; Gad, Sheryhan F.; Abdu-Allah, Hajjaj H. M.; Qayed, Wesam S.; AbouElmagd, Sara A.; Ibrahim, Elsayed A.
International Journal of Pharmaceutics (2022121724 doi
 
Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation
Ma, Xiaohan; Higashi, Kenjirou; Fukuzawa, Kaori; Ueda, Keisuke; Kadota, Kazunori; Tozuka, Yuichi; Yonemochi, Etsuo; Moribe, Kunikazu
International Journal of Pharmaceutics (2022121477 doi
 
Bone Targeted New Zoledronate Derivative: Design, Synthesis, 99mTc-coupling, In-silico Study and Preclinical Evaluation for Promising Osteosarcoma Therapy
Fayez, Hend; Selim, Adli A.
International Journal of Radiation Biology (20221-34 doi
 
Investigation for anticancer activity of the newly synthesized p-Methoxyphenyl maleanilic acid and the diagnostic property of its 99mTc-analogue
Farrag, Nourihan S.; Khater, S. I.; Hassan, Fatma S. M.; Amin, Abeer M.
International Journal of Radiation Biology (20221-14 doi
 
Pyrazole as an anti-inflammatory scaffold: A comprehensive review
Kaur, Parminder; Arora, Vimal; Kharb, Rajeev
International journal of health sciences 6 (S2) (20228281-8289 doi
 
Rapamycin-filgrastim combination therapy ameliorates portal hypertension-induced splenomegaly: Role of β actin and S100A9 proteins modulation
Abdelrahman, Shaimaa A.; Abdelfatah, Mohammed M.; Keshta, Akaber T.
Iranian Journal of Basic Medical Sciences 25 (6) (2022732-744 doi
 
Therapeutic targeting of PD-1/PD-L1 blockade by novel small-molecule inhibitors recruits cytotoxic T cells into solid tumor microenvironment
Acúrcio, Rita C.; Pozzi, Sabina; Carreira, Barbara; Pojo, Marta; Gómez-Cebrián, Nuria; Casimiro, Sandra; Fernandes, Adelaide; Barateiro, Andreia; Farricha, Vitor; Brito, Joaquim; Leandro, Ana Paula; Salvador, Jorge A. R.; Graça, Luís; Puchades-Carrasco, Leonor; Costa, Luís; Satchi-Fainaro, Ronit; Guedes, Rita C.; Florindo, Helena F.
Journal for ImmunoTherapy of Cancer 10 (7) (2022e004695 doi
 
Targeting SNORA38B attenuates tumorigenesis and sensitizes immune checkpoint blockade in non-small cell lung cancer by remodeling the tumor microenvironment via regulation of GAB2/AKT/mTOR signaling pathway
Zhuo, Yue; Li, Shujun; Hu, Wei; Zhang, Yu; Shi, Yufan; Zhang, Faxue; Zhang, Jian; Wang, Juan; Liao, Meijuan; Chen, Jiahao; Qian, Huiling; Li, Dejia; Sun, Chengcao
Journal for ImmunoTherapy of Cancer 10 (5) (2022e004113 doi
 
Synthesis and cytotoxicity of the boron carrier pentagamaboronon-0-ol for boron neutron capture therapy against breast cancer
Utomo, Rohmad; Wulandari, Febri; Novitasari, Dhania; Susidarti, Ratna; Kirihata, Mitsunori; Hermawan, Adam; Meiyanto, Edy
Journal of Advanced Pharmaceutical Technology & Research 13 (1) (202270-76 doi
 
Garcinone C Suppresses Tumorsphere Formation and Invasiveness by Hedgehog/Gli1 Signaling in Colorectal Cancer Stem-like Cells
Zhou, Yimeng; Qiu, Shuai; Kim, Jin Tae; Lee, Seung Beom; Park, Ho Jin; Son, Moon Jeong; Lee, Hong Jin; Chen, Jing
Journal of Agricultural and Food Chemistry (2022doi
 
Oxidosqualene Cyclases Involved in the Biosynthesis of Diverse Triterpenes in Camellia sasanqua
Huang, Liufang; Hu, Yonger; Huang, Ruoshi; Chen, Jiabo; Zhang, Xiande; Yue, Jingyang; Feng, Laibao; She, Yaru; Ji, Aijia; Zheng, Ying; Liu, Zhongqiu; Zhang, Rongrong; Duan, Lixin
Journal of Agricultural and Food Chemistry (2022doi
 
Preparation, Sensory Characterization, and Umami-Enhancing Mechanism of Novel Peptide Glycoconjugates
Zhang, Jianan; Su, Guowan; Zhao, Tiantian; Fan, Jiangping; Ho, Chi-Tang; Zhao, Mouming
Journal of Agricultural and Food Chemistry (2022doi
 
Overexpression of PxαE14 Contributing to Detoxification of Multiple Insecticides in Plutella xylostella (L.)
Li, Ran; Zhu, Bin; Hu, Xue-ping; Shi, Xue-yan; Qi, Lin-lu; Liang, Pei; Gao, Xi-wu
Journal of Agricultural and Food Chemistry (2022doi
 
Risk Assessment of the Chiral Fungicide Triticonazole: Enantioselective Effects, Toxicity, and Fate
Liu, Rui; Deng, Yue; Zhang, Weiguang; He, Rujian; Fan, Jun; Zhu, Wentao; Zhou, Zhiqiang; Diao, Jinling
Journal of Agricultural and Food Chemistry (2022doi
 
Transport and Interactions of Co-incubated Bi-functional Flavonoids through Inhibiting the Function of P-Glycoprotein (P-gp) Using KB/Multidrug-Resistant (MDR) Cells and Rat Everted Gut Sacs
Fang, Yajing; Cao, Weiwei; Xia, Mengmeng; Pan, Siyi; Xu, Xiaoyun
Journal of Agricultural and Food Chemistry (2022doi
 
Recent Advances on Chiral Mobile Phase Additives: A Critical Review
Li, Yuan; Jin, Xiao-Ning; Cheng, Yue; Ma, Xiao-Fei; Wang, Yong
Journal of Analysis and Testing (2022doi
 
A Strategy for Screening the Lipid-Lowering Components in Alismatis Rhizoma Decoction Based on Spectrum-Effect Analysis
Chang, Xiao-Yan; Wu, Jia-Shuo; Zhang, Fang-Qing; Li, Zhuang-Zhuang; Jin, Wei-Yi; Wang, Jing-Xun; Wang, Wei-Hua; Shi, Yue
Journal of Analytical Methods in Chemistry 2022 (20222363242 doi
 
Intermolecular Interactions of Saxagliptin and Vildagliptin with Human Serum Albumin
Barghash, S.; El-Razeq, S. Abd; Elmansi, H.; Elmorsy, M. A.; Belal, F.
Journal of Applied Spectroscopy 88 (6) (20221266-1275 doi
 
Unusual β1-4-galactosidase activity of an α1-6-mannosidase from Xanthomonas manihotis in the processing of branched hybrid and complex glycans
She, Yi-Min; Klupt, Kody; Hatfield, Grayson; Jia, Zongchao; Tam, Roger Y.
Journal of Biological Chemistry (2022102313 doi
 
Mechanistic insights on novel small molecule allosteric activators of cGMP-dependent protein kinase PKG1α
Tawa, Paul; Zhang, Lei; Metwally, Essam; Hou, Yan; McCoy, Mark A.; Seganish, W. Michael; Zhang, Rumin; Frank, Emily; Sheth, Payal; Hanisak, Jennifer; Sondey, Christopher; Bauman, David; Soriano, Aileen
Journal of Biological Chemistry (2022102284 doi
 
Single mutations toggle the substrate selectivity of multifunctional Camptotheca secologanic acid synthases (CYP72As)
Miller, Justin C.; Schuler, Mary A.
Journal of Biological Chemistry (2022102237 doi
 
Structure-guided mutagenesis of a mucin-selective metalloprotease from Akkermansia muciniphila alters substrate preferences
Shon, D. Judy; Fernandez, Daniel; Riley, Nicholas M.; Ferracane, Michael J.; Bertozzi, Carolyn R.
Journal of Biological Chemistry (2022101917 doi
 
A combined in vitro–in silico approach for the discovery of novel endogenous enzymatic and ctDNA sequence of bioactive molecules from aerial and root parts of Centaurea sulphurea as antioxidant’s agents
Lyna, Benhamidat; Fouzia, Mesli; Okkacha, Bensaid; Dib, Mohammed El Amine; Muselli, Alain
Journal of Biomolecular Structure and Dynamics (20221-22 doi
 
Exploring binding stability of hydroxy-3-(4-hydroxyphenyl)-5-(4-nitrophenyl)-5,5a,7,8,9,9a-hexahydrothiazolo[2,3-b] quinazolin-6-one with T790M/L858R EGFR-TKD
Mir, Showkat Ahmad; Nayak, Binata
Journal of Biomolecular Structure and Dynamics (20221-15 doi
 
In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site
Lafridi, Hind; Almalki, Faisal A.; Ben Hadda, Taibi; Berredjem, Malika; Kawsar, Sarkar M. A.; Alqahtani, Ali M.; Esharkawy, Eman R.; Lakhrissi, Brahim; Zgou, Hsaine
Journal of Biomolecular Structure and Dynamics (20221-14 doi
 
Targeting new N-furfurylated 4-chlorophenyl-1,2,4-triazolepropionamide hybrids as potential 15-lipoxygenase inhibitors supported with in vitro and in silico studies
Yasin, Muhammad; Shahid, Wardah; Ashraf, Muhammad; Saleem, Muhammad; Muzaffar, Saima; Aziz ur, Rehman; Ejaz, Syeda Abida; Mahmood, Hafiz Mohammad Kashif; Bhattarai, Keshab; Riaz, Naheed
Journal of Biomolecular Structure and Dynamics (20221-17 doi
 
Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity
Hammoud, Mohamed M.; Khattab, Muhammad; Abdel-Motaal, Marwa; Van der Eycken, Johan; Alnajjar, Radwan; Abulkhair, Hamada; Al‐Karmalawy, Ahmed Ali
Journal of Biomolecular Structure and Dynamics (20221-18 doi
 
Unraveling the possible inhibitors for Chorismate synthase to combat tuberculosis using in silico approach
Hanif, Muhammad; Khan, Sara; Farooq, Umar; Nouroz, Faisal; Sarwar, Rizwana
Journal of Biomolecular Structure and Dynamics (20221-8 doi
 
Evaluation of implicit solvent models in molecular dynamics simulation of α-Synuclein
Savva, Loizos; Platts, James A.
Journal of Biomolecular Structure and Dynamics (20221-16 doi
 
Structural basis for the selectivity of 3rd generation EGFR inhibitors: a molecular dynamics study
Gad, Mazen M.; Abdelwaly, Ahmad; Helal, Mohamed A.
Journal of Biomolecular Structure and Dynamics (20221-11 doi
 
Computational studies reveal potential dolichyl-phosphate N-acetylglucosaminephosphotransferase inhibitors amidst existing drugs
Ibezim, Akachukwu; Osigwe, Sochi; Uzor, Philip; Engel, Nadja; Ramanathan, Karuppasamy; Nwodo, Ngozi
Journal of Biomolecular Structure and Dynamics (20221-8 doi
 
In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies
Mohammed Ali, Hani S. H.; Altayb, Hisham N.; Bayoumi, Ahmed Atef Mohamed; El Omri, Abdelfatteh; Firoz, Ahmad; Chaieb, Kamel
Journal of Biomolecular Structure and Dynamics (20221-16 doi
 
Modeling, molecular dynamics and docking studies of a full-length Echinococcus granulosus 2DBD nuclear receptor
Cancela, Saira; Esteves, Adriana; Alvite, Gabriela; Paulino, Margot
Journal of Biomolecular Structure and Dynamics (20221-10 doi
 
Comparative in-vitro anti-inflammatory, anticholinesterase and antidiabetic evaluation: computational and kinetic assessment of succinimides cyano-acetate derivatives
Pervaiz, Aini; Jan, Muhammad Saeed; Hassan Shah, Syed Muhammad; Khan, Ali; Zafar, Rehman; Ansari, Bushra; Shahid, Muhammad; Hussain, Fida; Ijaz Khan, Mohammad; Zeb, Anwar; Mukarram shah, Syed Muhammad
Journal of Biomolecular Structure and Dynamics (20221-14 doi
 
A disease-associated missense mutation in CYP4F3 affects the metabolism of leukotriene B4 via disruption of electron transfer
Smeets, Elien; Huang, Shengyun; Lee, Xiao Yin; Van Nieuwenhove, Erika; Helsen, Christine; Handle, Florian; Moris, Lisa; El Kharraz, Sarah; Eerlings, Roy; Devlies, Wout; Willemsen, Mathijs; Bücken, Leoni; Prezzemolo, Teresa; Humblet-Baron, Stephanie; Voet, Arnout; Rochtus, Anne; Van Schepdael, Ann; de Zegher, Francis; Claessens, Frank
Journal of Cachexia, Sarcopenia and Muscle n/a (n/a) (2022doi
 
Polymyxin B Reduces Brain Injury in Ischemic Stroke Rat Through a Mechanism Involving Targeting ESCRT-III Machinery and RIPK1/RIPK3/MLKL Pathway
Tian, Jing; Zhang, Yi-Yue; Peng, Ya-Wei; Liu, Bin; Zhang, Xiao-Jie; Hu, Zhong-Yang; Hu, Chang-Ping; Luo, Xiu-Ju; Peng, Jun
Journal of Cardiovascular Translational Research (2022doi
 
Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure
Al-Ansi, Amar Y.; Lu, Haorui; Lin, Zijing
Journal of Chemical Research 46 (3) (202217475198221101999 doi
 
Facile induction and stabilization of intramolecular antiparallel G-quadruplex of d(TTAGGG)n on interaction with triazine-2-imidazole ethyl amine compound and its Cu(II), Zn(II) complexes under no-salt conditions
Duraisamy, Renuga; Palanisamy, Uma Maheswari; Sheriffa Begum, K. M. Meera; Dharmar, Prabaharan
Journal of Chemical Sciences 134 (1) (202212 doi
 
N-(5-acetyl-4-methylthiazol-2-yl)arylamide derivatives as multi-target-directed ligands: design, synthesis, biochemical evaluation and computational analysis
Ujan, Rabail; Mahmood, Hafiz Mohammad Kashif; Channar, Pervaiz Ali; Ejaz, Syeda Abida; Saeed, Shomaila; Saeed, Aamer; Saeed, Amna; Rafiq, Mamoona; Channar, Kashif Ali; Indher, Hafiz Abdul Bari; Ismail, Hammad
Journal of Chemical Sciences 134 (1) (20227 doi
 
Cosolvent Simulations with Fragment-Bound Proteins Identify Hot Spots to Direct Lead Growth
Lal Gupta, Pancham; Carlson, Heather A.
Journal of Chemical Theory and Computation (2022doi
 
In Silico Elucidation of Potent Inhibitors from Natural Products for Nonstructural Proteins of Dengue Virus
Bhattarai, Bibek Raj; Adhikari, Bikash; Basnet, Saroj; Shrestha, Asmita; Marahatha, Rishab; Aryal, Babita; Rayamajhee, Binod; Poudel, Pramod; Parajuli, Niranjan
Journal of Chemistry 2022 (20225398239 doi
 
Anti-Inflammatory Potentials of β-Ketoester Derivatives of N-Ary Succinimides: In Vitro, In Vivo, and Molecular Docking Studies
Alqahtani, Yahya S.; Jan, Muhammad Saeed; Mahnashi, Mater H.; Alyami, Bandar A.; Alqarni, Ali O.; Rashid, Umer; Mahmood, Fawad; Tariq, Muhammad; Sadiq, Abdul
Journal of Chemistry 2022 (20228040322 doi
 
In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase
Marahatha, Rishab; Shrestha, Asmita; Sharma, Kabita; Regmi, Bishnu P.; Sharma, Khaga Raj; Poudel, Pramod; Basnyat, Ram Chandra; Parajuli, Niranjan
Journal of Chemistry 2022 (20227548802 doi
 
Micellar Thin Layer Chromatography and Computer-Aided Analysis of Empagliflozin, Linagliptin and Metformin HCl Ternary Mixture
Abbas, Noha S.; Mohamed, Yahya Abduh Salim; Derayea, Sayed M.; Omar, Mahmoud A.; Saleh, Gamal A.
Journal of Chromatographic Science (2022bmac008 doi
 
Formation of Transient Highly-Charged mAb Clusters Strengthens Interactions with Host Cell Proteins and Results in Poor Clearance of Host Cell Proteins by Protein A Chromatography
Luo, Haibin; Du, Qun; Qian, Chen; Mlynarczyk, Michelle; Pabst, Timothy M.; Damschroder, Melissa; Hunter, Alan K.; Wang, William K.
Journal of Chromatography A (2022463385 doi
 
Spherical nanoparticles can be used as non-penetrating tracers to determine the extra-particle void volume in packed-bed chromatography columns
Frank, K.; Bernau, C. R.; Buyel, J. F.
Journal of Chromatography A 1675 (2022463174 doi
 
Tandem high resolution mass spectrometry based phytochemical composition of Sauromatum guttatum tubers and its enzyme inhibitory potential with molecular docking
Bashir, Kashif; Naz, Sadia; Rasheed, Hafiz Majid; Farooq, Umar; Shah, Abdul Jabbar; McCauley, Erin P.; Crews, Phillip; Khan, Taous
Journal of Chromatography A (2022463055 doi
 
Iodide ions enhancing sulfamerazine degradation by horseradish peroxidase/H2O2: Degradation products, degradation mechanism and toxicity assessment
Wang, Jiali; Shu, Zhao; Chen, Zhennan; Liu, Chunguang; Su, Jixin
Journal of Cleaner Production (2022130489 doi
 
Molecular docking and molecular dynamics approach to identify potential compounds in Huperzia squarrosa for treating Alzheimer’s disease
Tung, Bui Thanh; Hang, Ta Thi Thu; Kim, Nguyen Bao; Nhung, Nguyen Hong; Linh, Vu Khanh; Thu, Dang Kim
Journal of Complementary and Integrative Medicine (2022doi
 
Protein–ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy
Takaba, Kenichiro; Watanabe, Chiduru; Tokuhisa, Atsushi; Akinaga, Yoshinobu; Ma, Biao; Kanada, Ryo; Araki, Mitsugu; Okuno, Yasushi; Kawashima, Yusuke; Moriwaki, Hirotomo; Kawashita, Norihito; Honma, Teruki; Fukuzawa, Kaori; Tanaka, Shigenori
Journal of Computational Chemistry 43 (20) (20221362-1371 doi
 
Physicochemical, in vitro therapeutic activity, DNA-binding, and in silico molecular docking studies of samarium(III) complexes bearing N,O-chelated Schiff base ligands
Abdel Rahman, Laila H.; Al-Zaqri, Nabil; Abdelghani, Amani A.; Abdalla, Ehab M.
Journal of Coordination Chemistry (20221-25 doi
 
Co(II), Ni(II), and Cu(II) complexes derived from 1,2,4-triazine: synthesis, characterization, anticancer activity, DFT, and molecular docking studies with a COVID-19 protein receptor
Elantabli, Fatma M.; Shehata, Mohamed R.; Makhlouf, Abdelmoneim A.; Abdel-Rahman, Laila H.
Journal of Coordination Chemistry (20221-21 doi
 
Efficiently remove of diesel oil pollutants in the marine environment by a novel biological-C14H32O3Si-Enteromorpha: preparation, mechanism, and application
Shi, Ke; Li, Nana; Qiao, Yanlu; Jiang, Qing; Xue, Jianliang; Wang, Mianmian; Huang, Guofu
Journal of Environmental Chemical Engineering (2022108281 doi
 
Leveraging the potential of silver nanoparticles-based materials towards sustainable water treatment
Khan, Sadaf Aiman; Jain, Marut; Pandey, Ashish; Pant, Kamal Kishore; Ziora, Zyta Maria; Blaskovich, Mark A. T.; Shetti, Nagaraj P.; Aminabhavi, Tejraj M.
Journal of Environmental Management 319 (2022115675 doi
 
Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors
Abdel-Hafez, Gehan A.; Mohamed, Abdel-Maaboud I.; Youssef, Adel F.; Simons, Claire; Aboraia, Ahmed S.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022502-513 doi
 
Design and biological evaluation of substituted 5,7-dihydro-6H-indolo[2,3-c]quinolin-6-one as novel selective Haspin inhibitors
Avula, Sreenivas; Peng, Xudan; Lang, Xingfen; Tortorella, Micky; Josselin, Béatrice; Bach, Stéphane; Bourg, Stephane; Bonnet, Pascal; Buron, Frédéric; Ruchaud, Sandrine; Routier, Sylvain; Neagoie, Cleopatra
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221632-1650 doi
 
Design, synthesis and molecular docking of new fused 1H-pyrroles, pyrrolo[3,2-d]pyrimidines and pyrrolo[3,2-e][1, 4]diazepine derivatives as potent EGFR/CDK2 inhibitors
Belal, Amany; Abdel Gawad, Nagwa M.; Mehany, Ahmed B. M.; Abourehab, Mohammed A. S.; Elkady, Hazem; Al‐Karmalawy, Ahmed A.; Ismael, Ahmed S.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221884-1902 doi
 
Design, synthesis, molecular modeling and biological evaluation of novel Benzoxazole-Benzamide conjugates via a 2-Thioacetamido linker as potential anti-proliferative agents, VEGFR-2 inhibitors and apoptotic inducers
Eissa, Ibrahim H.; El-Haggar, Radwan; Dahab, Mohammed A.; Ahmed, Marwa F.; Mahdy, Hazem A.; Alsantali, Reem I.; Elwan, Alaa; Masurier, Nicolas; Fatahala, Samar S.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221587-1599 doi
 
Rational design of biodegradable sulphonamide candidates treating septicaemia by synergistic dual inhibition of COX-2/PGE2 axis and DHPS enzyme
El-Dershaby, Nada H.; El-Hawash, Soad A.; Kassab, Shaymaa E.; Dabees, Hoda G.; Abdel Moneim, Ahmed E.; Abdel Wahab, Ibrahim A.; Abd-Alhaseeb, Mohammad M.; El-Miligy, Mostafa M. M.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221737-1751 doi
 
GC-MS metabolites profiling of anethole-rich oils by different extraction techniques: antioxidant, cytotoxicity and in-silico enzymes inhibitory insights
El-Kersh, Dina M.; Mostafa, Nada M.; Fayez, Shaimaa; Al-Warhi, Tarfah; Abourehab, Mohammed A. S.; Eldehna, Wagdy M.; Salem, Mohamed A.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221974-1986 doi
 
Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease
Elagawany, Mohamed; Elmaaty, Ayman Abo; Mostafa, Ahmed; Abo Shama, Noura M.; Santali, Eman Y.; Elgendy, Bahaa; Al-Karmalawy, Ahmed A.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20222112-2132 doi
 
GC/MS analysis and potential synergistic effect of mandarin and marjoram oils on Helicobacter pylori
Elkousy, Rawah H.; Mostafa, Nada M.; Abd-alkhalek, Ahmed M.; El Hassab, Mahmoud A.; Al-Rashood, Sara T.; Eldehna, Wagdy M.; Eldahshan, Omayma A.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221610-1619 doi
 
Ligand-based design and synthesis of N'-Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by in vitro, in vivo, and in silico approaches with SAR studies
Ezz Eldin, Rogy R.; Saleh, Marwa A.; Alotaibi, Mohammad Hayal; Alsuair, Reem K.; Alzahrani, Yahya A.; Alshehri, Feras A.; Mohamed, Amany F.; Hafez, Shaimaa M.; Althoqapy, Azza Ali; Khirala, Seham K.; Amin, Mona M.; A. F, Yousuf; AbdElwahab, Azza H.; Alesawy, Mohamed S.; Elmaaty, Ayman Abo; Al-Karmalawy, Ahmed A.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221098-1119 doi
 
Development of newly synthesised quinazolinone-based CDK2 inhibitors with potent efficacy against melanoma
Mohammed, Eman R.; Elmasry, Ghada F.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022686-700 doi
 
New 1,2,3-triazole linked ciprofloxacin-chalcones induce DNA damage by inhibiting human topoisomerase I& II and tubulin polymerization
Mohammed, Hamada H. H.; Abd El-Hafeez, Amer Ali; Ebeid, Kareem; Mekkawy, Aml I.; Abourehab, Mohammed A. S.; Wafa, Emad I.; Alhaj-Suliman, Suhaila O.; Salem, Aliasger K.; Ghosh, Pradipta; Abuo-Rahma, Gamal El-Din A.; Hayallah, Alaa M.; Abbas, Samar H.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221346-1363 doi
 
Design, synthesis, and molecular docking studies of novel pomalidomide-based PROTACs as potential anti-cancer agents targeting EGFRWT and EGFRT790M
O. Aboelez, Moustafa; Belal, Amany; Xiang, Guangya; Ma, Xiang
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221196-1211 doi
 
From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?
Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221704-1714 doi
 
Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221077-1082 doi
 
Synthesis, molecular modelling and QSAR study of new N-phenylacetamide-2-oxoindole benzensulfonamide conjugates as carbonic anhydrase inhibitors with antiproliferative activity
Said, Mona F.; George, Riham F.; Petreni, Andrea; Supuran, Claudiu T.; Mohamed, Nada M.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022701-717 doi
 
Design, synthesis and biological evaluation of novel triazoloquinazolinone and imidazoquinazolinone derivatives as allosteric inhibitors of SHP2 phosphatase
Ye, Wenjun; Liu, Ye; Ren, Qian; Liao, Tianhui; Chen, Yumei; Chen, Dongmei; Wang, Sisi; Yao, Lihong; Jia, Yihe; Zhao, Chunshen; Zhou, Zhixu
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (20221495-1513 doi
 
Natural inspired piperine-based ureas and amides as novel antitumor agents towards breast cancer
Elimam, Diaaeldin M.; Elgazar, Abdullah A.; El-Senduny, Fardous F.; El-Domany, Ramadan A.; Badria, Farid A.; Eldehna, Wagdy M.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (202239-50 doi
 
2-Aminobenzoxazole-appended coumarins as potent and selective inhibitors of tumour-associated carbonic anhydrases
Fuentes-Aguilar, Alma; Merino-Montiel, Penélope; Montiel-Smith, Sara; Meza-Reyes, Socorro; Vega-Báez, José Luis; Puerta, Adrián; Fernandes, Miguel X.; Padrón, José M.; Petreni, Andrea; Nocentini, Alessio; Supuran, Claudiu T.; López, Óscar; Fernández-Bolaños, José G.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022168-177 doi
 
Synthesis and biological evaluation of halogenated phenoxychalcones and their corresponding pyrazolines as cytotoxic agents in human breast cancer
Halim, Peter A.; Hassan, Rasha A.; Mohamed, Khaled O.; Hassanin, Soha O.; Khalil, Mona G.; Abdou, Amr M.; Osman, Eman O.
Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1) (2022189-201 doi
 
Protective effect of pteryxin on LPS-induced acute lung injury via modulating MAPK/NF-κB pathway and NLRP3 inflammasome activation
Xuan, Tian-qi; Gong, Guohua; Du, Huanhuan; Liu, Chunyan; Wu, Yun; Bao, Guilan; Ma, Qianqian; Zhen, Dong
Journal of Ethnopharmacology 286 (2022114924 doi
 
Antioxidant and anti-aging effects of Warburgia salutaris bark aqueous extract: Evidence from in silico, in vitro and in vivo studies
Abdelfattah, Mohamed A. O.; Dmirieh, Malak; Ben Bakrim, Widad; Mouhtady, Omar; Ghareeb, Mosad A.; Wink, Michael; Sobeh, Mansour
Journal of Ethnopharmacology (2022115187 doi
 
Flavonoids derived from Anemarrhenae Rhizoma ameliorate inflammation of benign prostatic hyperplasia via modulating COX/LOX pathways
Cao, Xiaotong; Shang, Ying; Kong, Weigui; Jiang, Shuqing; Liao, Jun; Dai, Ronghua
Journal of Ethnopharmacology 284 (2022114740 doi
 
Assessment of Ferula hermonis Boiss fertility effects in immature female rats supported by quantification of ferutinin via HPLC and molecular docking
Hammam, Abdel mohsen M.; Elmotayam, Amira K.; Elnattat, Walied M.; Ali, Gamal A.; Madbouly, Abd elnaser M.; El Khatteb, Rabab M.; Abd elhamied, Mohamed F.; Ali, Amal H.; Qasim, Sumera; Ahmed, Shaimaa R.
Journal of Ethnopharmacology (2022115062 doi
 
Screening and verification of CYP3A4 inhibitors from Bushen-Yizhi formula to enhance the bioavailability of osthole in rat plasma
Liu, Jin-man; Chen, Jun-mei; Lin, Ming-jun; Wu, Fan-chang; Ma, Cui-ru; Zuo, Xue; Yu, Wen-qian; Huang, Ming-jun; Fang, Jian-song; Li, Wei-rong; Wang, Qi; Liang, Yong
Journal of Ethnopharmacology 282 (2022114643 doi
 
AHSA1 is a promising therapeutic target for cellular proliferation and proteasome inhibitor resistance in multiple myeloma
Gu, Chunyan; Wang, Yajun; Zhang, Lulin; Qiao, Li; Sun, Shanliang; Shao, Miaomiao; Tang, Xiaozhu; Ding, Pinggang; Tang, Chao; Cao, Yuhao; Zhou, Yanyan; Guo, Mengjie; Wei, Rongfang; Li, Nianguang; Xiao, Yibei; Duan, Jinao; Yang, Ye
Journal of Experimental & Clinical Cancer Research 41 (1) (202211 doi
 
Potential SARS-CoV-2 Spike Protein-ACE2 Interface Inhibitors: Repurposing FDA-approved Drugs
Kouznetsova, Valentina L.; Zhang, Aidan; Miller, Mark A.; Tatineni, Mahidhar; Greenberg, Jerry P.; Tsigelny, Igor F.
Journal of Exploratory Research in Pharmacology (2022doi
 
Geraniol ameliorates the progression of high fat-diet/streptozotocin-induced type 2 diabetes mellitus in rats via regulation of caspase-3, Bcl-2, and Bax expression
El Azab, Eman Fawzy; Mostafa, Heba Sayed
Journal of Food Biochemistry n/a (n/a) (2022e14142 doi
 
Myco-Synthesized Molluscicidal and Larvicidal Selenium Nanoparticles: A New Strategy to Control Biomphalaria alexandrina Snails and Larvae of Schistosoma mansoni with an In Silico Study on Induced Oxidative Stress
Morad, Mostafa Y.; El-Sayed, Heba; Elhenawy, Ahmed A.; Korany, Shereen M.; Alofi, Abeer S.; Ibrahim, Amina M.
Journal of Fungi 8 (3) (2022doi
 
A Fungal Defensin Inhibiting Bacterial Cell-Wall Biosynthesis with Non-Hemolysis and Serum Stability
Qi, Sudong; Gao, Bin; Zhu, Shunyi
Journal of Fungi 8 (2) (2022doi
 
The hop cones (Humulus lupulus L.): Chemical composition, antioxidant properties and molecular docking simulations
Kowalska, Grażyna; Bouchentouf, Salim; Kowalski, Radosław; Wyrostek, Jakub; Pankiewicz, Urszula; Mazurek, Artur; Sujka, Monika; Włodarczyk-Stasiak, Marzena
Journal of Herbal Medicine 33 (2022100566 doi
 
Imidazo[1,2,4]triazolone and Fused Imidazo[1,2,4]triazolone Derivatives: Synthesis, In Vitro Anticancer screening, CDK2 inhibitory activity, and Molecular modelling studies
Rabeeb, Shaimaa I. El; Deeb, Moshira A. El; Sarg, Marwa T.; Hassan, Aisha Y.
Journal of Heterocyclic Chemistry n/a (n/a) (2022doi
 
Synthesis and Evaluation of a New Series of Spiro Aryl Dioxolane Compounds: A New Scaffold as Potential PARP-1 Inhibitors
Maigali, Soher S.; El-Shanawany, Hala R.; El-Sayed, Naglaa F.; Youssef, Mohamed A.; Fouad, Marwa A.
Journal of Heterocyclic Chemistry n/a (n/a) (2022doi
 
Facile synthesis and antimicrobial activity of bis(fused 4H-pyrans) incorporating piperazine as novel hybrid molecules: Michael's addition approach
Salem, Mostafa E.; Fares, Ibrahim M. Z.; Ghozlan, Said A. S.; Abdel-Aziz, Marwa M.; Abdelhamid, Ismail A.; Elwahy, Ahmed H. M.
Journal of Heterocyclic Chemistry n/a (n/a) (2022doi
 
Synthesis, antimicrobial activity and molecular docking studies of new fused pyrimidinethiones
Hussien, Ahmed H. H.; El-Qaliei, Mohamed I. H.; Mousa, Sayed A. S.; Atalla, Ahmed A.; Khodairy, A.
Journal of Heterocyclic Chemistry n/a (n/a) (2022doi
 
Quinolinecarbonitrile: Solvent Free One-Pot Synthesis, In Vitro Studies against Leukemia Cell Lines, Molecular Docking and Potential Mcl-1 Inhibitors
Selim, Yasser; Fadda, Ahmed A.; Tawfik, Eman H.; Abd El-Azim, Mohamed H. M.
Journal of Heterocyclic Chemistry n/a (n/a) (2022doi
 
Docking Study, Synthesis, and Anti-Inflammatory Potential of Some New Pyridopyrimidine-Derived Compounds
Abdelgawad, Mohamed A; Al-Sanea, Mohammad M; Musa, Arafa; Elmowafy, Mohammed; El-Damasy, Ashraf K; Azouz, Amany A; Ghoneim, Mohammed M; Bakr, Rania B
Journal of Inflammation Research 15 (2022451-463 doi
 
Diorganotin(IV) complexes based on tridentate ONO ligands as potential anticancer agents
Jiang, Wujiu; Qin, Qiqi; Xiao, Xiyuan; Tan, Yuxing
Journal of Inorganic Biochemistry (2022111808 doi
 
Anthracycline derivatives inhibit cardiac CYP2J2
Kim, Justin S.; Arango, Andres S.; Shah, Swapnil; Arnold, William R.; Tajkhorshid, Emad; Das, Aditi
Journal of Inorganic Biochemistry (2022111722 doi
 
Synthesis, HSA-Binding and Anticancer Properties of [Cu2($$\mu$$-dppm)2(N^N)2]2+
Babgi, Bandar A.; Alzaidi, Najah A.; Alsayari, Jalal H.; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Abdellattif, Magda H.; Aljahdali, Mutlaq; Hussien, Mostafa A.
Journal of Inorganic and Organometallic Polymers and Materials (2022doi
 
Asn25 Deamidation as an Allosteric Tool to Increase IFNβ-1a Biological Activity
Lipari, Elisa; Saporiti, Simona; Eberini, Ivano; Massimo, Luigia; Mazzarella, Enrico; Anderloni, Giulia; Rossi, Mara; D'Amici, Fabio; Pergola, Carlo; Palinsky, Wolf; D'Acunto, Cosimo Walter; Centola, Fabio
Journal of Interferon & Cytokine Research (2022doi
 
A computational study of metal ions interaction with amyloid-β 1-42 peptide structure in the presence of hyperpyrexia: Implications for alzheimer disease
Mocanu, Cosmin Stefan; Darie-Ion, Laura; Petre, Brindusa Alina; Gradinaru, Vasile Robert; Drochioiu, Gabi
Journal of King Saud University (2022102184 doi
 
Design, synthesis, in vitro antiproliferative effect and in situ molecular docking studies of a series of new benzoquinoline derivatives
Umar, Abdulrashid; Faidallah, Hassan M.; Ahmed, Qamar Uddin; Alamry, Khalid A.; Mukhtar, Sayeed; Alsharif, Meshari A.; Azmi, Syed Najmul Hejaz; Parveen, Humaira; Zakaria, Zainul Amiruddin; Hussien, Mostafa A.
Journal of King Saud University (2022102003 doi
 
Radioiodination of balsalazide, bioevaluation and characterization as a highly selective radiotracer for imaging of ulcerative colitis in mice
Sanad, M. H.; Gomaa, Nermien M.; El Bakary, Nermeen M.; Ibrahim, Ismail T.; Massoud, Ayman
Journal of Labelled Compounds and Radiopharmaceuticals n/a (n/a) (2022doi
 
An anti-ANGPTL3/8 antibody decreases circulating triglycerides by binding to a LPL-inhibitory leucine zipper-like motif
Balasubramaniam, Deepa; Schroeder, Oliver; Russell, Anna M.; Fitchett, Jonathan R.; Austin, Aaron K.; Beyer, Thomas P.; Chen, Yan Q.; Day, Jonathan W.; Ehsani, Mariam; Heng, Aik Roy; Zhen, Eugene Y.; Davies, Julian; Glaesner, Wolfgang; Jones, Bryan E.; Siegel, Robert W.; Qian, Yue-Wei; Konrad, Robert J.
Journal of Lipid Research (2022100198 doi
 
Investigation of chemical space networks using graph measures and random matrix theory
Kothiyal, Manuja; Kumar, Santosh; Sukumar, N.
Journal of Mathematical Chemistry (2022doi
 
A novel homozygous missense variant p.D339N in the PKLR gene correlates with pyruvate kinase deficiency in a Pakistani family: a case report
Rehman, Atta Ur; Rashid, Abdur; Hussain, Zubair; Shah, Khadim
Journal of Medical Case Reports 16 (1) (202266 doi
 
Discovery and pharmacodynamic evaluation of the novel butene lactone derivative M355 against influenza A virus in vitro and in vivo
Geng, Jingwei; Hu, Xiaoning; Zhang, Zhongmou; Gu, Zichen; Li, Yuanyuan; Mou, Xiaodong; Mao, Lu; Ge, Yongzhuang; Yang, Xinyu; Song, Yihui; Liu, Hongmin; Wang, Linqing; Wei, Zhanyong; Wang, Zhenya; Xu, Haiwei
Journal of Medical Virology n/a (n/a) (2022doi
 
Validation of an allosteric binding site of Src kinase identified by unbiased ligand binding simulations
Mingione, Victoria R.; Foda, Zachariah; Paung, YiTing; Philipose, Hannah; Rangwala, Aziz M.; Shan, Yibing; Seeliger, Markus A.
Journal of Molecular Biology (2022167628 doi
 
Structure-function studies of two yeast homing endonucleases that evolved to cleave identical targets with dissimilar rates and specificities
Nawimanage, Rasika; Yuan, Ziyan; Casares, Mackenzie; Joshi, Rakesh; Lohman, Jeremy R.; Gimble, Frederick S.
Journal of Molecular Biology (2022167550 doi
 
Binding behavior of ibuprofen-based ionic liquids with bovine serum albumin: Thermodynamic and molecular modeling studies
Ossowicz-Rupniewska, Paula; Klebeko, Joanna; Świątek, Ewelina; Szachnowska, Joanna; Janus, Ewa; Rangelov, Miroslav; Todorova, Nadezhda; Taneva, Stefka G.; Krachmarova, Elena; Guncheva, Maya
Journal of Molecular Liquids 360 (2022119367 doi
 
Molecular insights into the binding model and response mechanisms of triclosan with lysozyme
Cui, Zhihan; He, Falin; Li, Xiangxiang; Jing, Mingyang; Huo, Chengqian; Zong, Wansong; Liu, Rutao
Journal of Molecular Liquids 357 (2022119080 doi
 
Inhibition of PDK3 by artemisinin, a repurposed antimalarial drug in cancer therapy
Anwar, Saleha; DasGupta, Debarati; Azum, Naved; Alfaifi, Sulaiman Y. M.; Asiri, Abdullah M.; Alhumaydhi, Fahad A.; Alsagaby, Suliman A.; Sharaf, Sharaf E.; Shahwan, Moyad; Hassan, Md Imtaiyaz
Journal of Molecular Liquids 355 (2022118928 doi
 
Synthesis, characterization, antibacterial activities, molecular docking, and computational investigation of novel imine-linked covalent organic framework
Gendy, Eman A.; Khodair, Ahmed I.; Fahim, Asmaa M.; Oyekunle, Daniel T.; Chen, Zhuqi
Journal of Molecular Liquids (2022119191 doi
 
4-Phenylbutyric acid based homo- heteroleptic Zn(II) carboxylates: synthesis, structural elucidation, DNA interaction through spectroscopic and computational methods as well as ALP inhibition study
Naz, Saba; Uddin, Noor; Rahim, Shahnaz; Muhammad, Niaz; Bibi, Memoona; Yousuf, Sammer; Shahzad Munawar, Khurram; Mahboob ur, Rehman; Shahid, Khadija; Haider, Ali; Ali, Saqib
Journal of Molecular Liquids (2022119031 doi
 
Cellular and molecular responses of earthworm coelomocytes and antioxidant enzymes to naphthalene and a major metabolite (1-naphthol)
Jing, Mingyang; Han, Guangye; Li, Yuze; Zong, Wansong; Liu, Rutao
Journal of Molecular Liquids (2022118563 doi
 
Synthesis, spectroscopic characterizations, biological activity, DNA-binding investigation combined with DFT studies of new proton-transfer complexes of 2,4-diaminopyrimidine with 2,6-dichloro-4-nitrophenol and 3,5-dinitrosalicylic acid
Basha, Maram T.; Alghanmi, Reem M.; Soliman, Saied M.; Abdel-Rahman, Laila H.; Shehata, Mohamed R.; Alharby, Wejdan J.
Journal of Molecular Liquids (2022118508 doi
 
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2
Thaingtamtanha, Thanawat; Baeurle, Stephan A.
Journal of Molecular Modeling 28 (8) (2022224 doi
 
Combined in Silico Prediction Methods, Molecular Dynamic Simulation, and Molecular Docking of FOXG1 Missense Mutations: Effect on FoxG1 Structure and Its Interactions with DNA and Bmi-1 Protein
Kharrat, Marwa; Triki, Chahnez Charfi; Alila-Fersi, Olfa; Jallouli, Olfa; khemakham, Bassem; Mallouli, Salma; Maalej, Marwa; Ammar, Marwa; frikha, Fakher; Kamoun, Fatma; Fakhfakh, Faiza
Journal of Molecular Neuroscience (2022doi
 
Ferroptosis Inhibitory Aromatic Abietane Diterpenoids from Ajuga decumbens and Structural Revision of Two 3,4-Epoxy Group-Containing Abietanes
Peng, Xing; Tan, Qingyun; Wu, Leiming; Wu, Deyin; Xu, Jun; Zhou, Huihao; Gu, Qiong
Journal of Natural Products (2022doi
 
Zelkovamycins F and G, Cyclopeptides with Cα-Methyl-threonine Residues, from an Endophytic Kitasatospora sp
Hao, Xiaomeng; Li, Shasha; Wang, Guiyang; Li, Jianrui; Peng, Zonggen; Zhang, Yuqin; Yu, Liyan; Gan, Maoluo
Journal of Natural Products (2022doi
 
Diverse Sesquiterpenoids and Polyacetylenes from Atractylodes lancea and Their Anti-Osteoclastogenesis Activity
Sun, Zhejun; Zhang, Yuting; Peng, Xing; Huang, Shijie; Zhou, Huihao; Xu, Jun; Gu, Qiong
Journal of Natural Products (2022doi
 
Neopestolides A–D, Diphenyl Ether Derivatives from the Plant Endophytic Fungus Neopestalotiopsis sp
Li, Chuan; Xu, Yang; Fu, Peinan; Guo, Liangdong; Che, Yongsheng
Journal of Natural Products (2022doi
 
Trimethoxy trityl groups as a potent substituent for anti-cancer cytidine analog prodrugs
Ito, Chihiro; Taguchi, Kazuaki; Moroi, Yoshie; Enoki, Yuki; Tokuda, Ryoh; Yamasaki, Keishi; Imoto, Shuhei; Matsumoto, Kazuaki
Journal of Pharmaceutical Sciences (2022doi
 
Deciphering the high viscosity of a therapeutic monoclonal antibody in high concentration formulations by microdialysis-hydrogen/deuterium exchange mass spectrometry
Xu, Xiaobin; Zhang, Aming; Xu, Yingjie; Cao, Yuan; Cale, Stephen; Franklin, Matthew; Sarangapani, Prasad; Ihnat, Peter M.; Qiu, Haibo; Liu, Dingjiang; Pyles, Erica A.; Shameem, Mohammed; Li, Ning
Journal of Pharmaceutical Sciences (2022doi
 
Characterization of molecular interactions between cannabidiol and human plasma proteins (serum albumin and γ-globulin) by surface plasmon resonance, microcalorimetry, and molecular docking
Liu, Chang; Cai, Ang; Li, Huifang; Deng, Ni; Cho, Bongsup P.; Seeram, Navindra P.; Ma, Hang
Journal of Pharmaceutical and Biomedical Analysis 214 (2022114750 doi
 
Accurate in silico simulation of the rabbit Purkinje fiber electrophysiological assay to facilitate early pharmaceutical cardiosafety assessment: Dream or reality?
Mohr, Marcel; Chambard, Jean-Marie; Ballet, Véronique; Schmidt, Friedemann
Journal of Pharmacological and Toxicological Methods (2022107172 doi
 
Proteomic characterization of the fibroin-based silk fibers produced by weaver ant Camponotus textor
dos Santos-Pinto, José Roberto Aparecido; Esteves, Franciele Grego; Tormena, Cláudio Francisco; Perez-Riverol, Amilcar; Lasa, Alexis Musacchio; Bueno, Odair Correa; Palma, Mario Sergio
Journal of Proteomics (2022104579 doi
 
The curative activity of some arylidene dihydropyrimidine hydrazone against Tobacco mosaic virus infestation
Omar, Alaa Z.; Hamdy, Esraa; Hamed, Ezzat A.; Hafez, Elsayed; Abdelkhalek, Ahmed
Journal of Saudi Chemical Society (2022101504 doi
 
The curative activity of some arylidene dihydropyrimidine hydrazone against Tobacco mosaic virus infestation
Omar, Alaa Z.; Hamdy, Esraa; Hamed, Ezzat A.; Hafez, Elsayed; Abdelkhalek, Ahmed
Journal of Saudi Chemical Society (2022101504 doi
 
Design, synthesis and docking studies of new hydrazinyl-thiazole derivatives as anticancer and antimicrobial agents
El-Naggar, Abeer M.; Zidan, Alaa; Elkaeed, Eslam B.; Taghour, Mohammed S.; Badawi, Waleed A.
Journal of Saudi Chemical Society (2022101488 doi
 
Design, synthesis, in vitro and in silico studies of naproxen derivatives as dual lipoxygenase and α-glucosidase inhibitors
Sardar, Asma; Abid, Obaid-ur-Rahman; Daud, Saima; Fakhar-e-Alam, M.; Siddique, Muhammad Hussnain; Ashraf, Muhammad; Shahid, Wardah; Ejaz, Syeda Abida; Atif, M.; Ahmad, Shafiq; Shafeeq, Sulman; Afzal, Muhammad
Journal of Saudi Chemical Society (2022101468 doi
 
Antidiabetic and antioxidant potentials of Abelmoschus esculentus: In vitro combined with molecular docking approach
Siddique, Muhammad Hussnain; Ashraf, Asma; Hayat, Sumreen; Aslam, Bilal; Fakhar-e-Alam, M.; Muzammil, Saima; Atif, M.; Shahi, Madiha; Shafeeq, Sulman; Afzal, Muhammad; Ahmad, Shafiq
Journal of Saudi Chemical Society (2022101418 doi
 
Establishment of a monoclonal antibody against human NTCP that blocks HBV infection
Takemori, Toshitada; Sugimoto-Ishige, Akiko; Nishitsuji, Hironori; Futamura, Yushi; Harada, Michishige; Kimura-Someya, Tomomi; Matsumoto, Takehisa; Honma, Teruki; Takana, Miho; Yaguchi, Masami; Isono, Kyoichi; Koseki, Haruhiko; Osada, Hiroyuki; Miki, Daiki; Saito, Takashi; Tanaka, Takashi; Fukami, Takehiro; Goto, Toshio; Shirouzu, Mikako; Shimotohno, Kunitada; Chayama, Kazuaki
Journal of Virology (2022JVI.01686-21 doi
 
Establishment of a Monoclonal Antibody against Human NTCP That Blocks Hepatitis B Virus Infection
Takemori, Toshitada; Sugimoto-Ishige, Akiko; Nishitsuji, Hironori; Futamura, Yushi; Harada, Michishige; Kimura-Someya, Tomomi; Matsumoto, Takehisa; Honma, Teruki; Tanaka, Miho; Yaguchi, Masami; Isono, Kyoichi; Koseki, Haruhiko; Osada, Hiroyuki; Miki, Daiki; Saito, Takashi; Tanaka, Takashi; Fukami, Takehiro; Goto, Toshio; Shirouzu, Mikako; Shimotohno, Kunitada; Chayama, Kazuaki
Journal of Virology 96 (5) (2022e0168621-e0168621 doi
 
Role of Molecular Interactions in Supramolecular Polypeptide–Polyphenol Networks for Engineering Functional Materials
Han, Yiyuan; Lafleur, René P. M.; Zhou, Jiajing; Xu, Wanjun; Lin, Zhixing; Richardson, Joseph J.; Caruso, Frank
Journal of the American Chemical Society (2022doi
 
Highly Potent, Selective, Biostable, and Cell-Permeable Cyclic d-Peptide for Dual-Targeting Therapy of Lung Cancer
Zhou, Yunjiang; Zou, Yunting; Yang, Mei; Mei, Shuang; Liu, Xiaohao; Han, Huiyun; Zhang, Chang-Dong; Niu, Miao-Miao
Journal of the American Chemical Society 144 (16) (20227117-7128 doi
 
Synthesis, characterization, and in vitro antibacterial activity of some new pyridinone and pyrazole derivatives with some in silico ADME and molecular modeling study
Saadon, Khadija E.; Taha, Nadia M. H.; Mahmoud, N. A.; Elhagali, Gameel A. M.; Ragab, Ahmed
Journal of the Iranian Chemical Society (2022doi
 
Nickel (II), copper (II), and vanadyl (II) complexes with tridentate nicotinoyl hydrazone derivative functionalized as effective catalysts for epoxidation processes and as biological reagents
Adam, Mohamed Shaker S.; Khalil, Ahmed
Journal of the Taiwan Institute of Chemical Engineers (2022104192 doi
 
Interaction between active compounds from Rosa roxburghii Tratt and β-glucosidase: Characterization of complexes and binding mechanism
Ding, Xiaojuan; Yu, Yihong; Ding, Zhuhong
LWT (2022113707 doi
 
Identification of a Plausible Inhibitor of SARS-Cov 2  Protease (6LU7) and the Spike Envelope Glycoprotein (6MOJ) from Active Compounds of Nigella sativa: An Insilico Approach
Hussain, Sardar; Parameshwarappa Komal, Koralahalli; Ennaganti, Sreenivasa; Khaliq Lone, Jafar; Rehman Hakeem, Khalid
Letters in Applied NanoBioScience 11 (20223934-3943 doi
 
Antioxidant, Antimicrobial, and Molecular Docking Studies of Novel Chalcones and Schiff Bases Bearing 1, 4-naphthoquinone Moiety
Elkanzi, Ali Ahmed Nadia; Hrichi, Hajer; Bakr, B. Rania
Letters in Drug Design & Discovery 19 (7) (2022654-673 doi
 
5-Methoxy-1-methyl-2-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}-1Hindole (KAD22) with Antioxidant Activity
Kaczor, A. Agnieszka; Wojtunik-Kulesza, Karolina; Wróbel, M. Tomasz; Matosiuk, Dariusz; Pitucha, Monika
Letters in Organic Chemistry 19 (4) (2022263-275 doi
 
Screening of Bioactive Compounds from Endophytic Marine-Derived Fungi in Saudi Arabia: Antimicrobial and Anticancer Potential
Al-Rajhi, Aisha M. H.; Mashraqi, Abdullah; Al Abboud, Mohamed A.; Shater, Abdel-Rahman M.; Al Jaouni, Soad K.; Selim, Samy; Abdelghany, Tarek M.
Life 12 (8) (2022doi
 
Inhibition of Radix Scutellariae flavones on carboxylesterase mediated activations of prodrugs
Zhang, Jun; Xiao, Min; Ji, Xiaoyu; Lai, Yuen Sze; Song, Qianbo; Zhang, Yufeng; Ip, Chung Man; Ng, Wai Lung; Zuo, Zhong
Life Sciences (2022120743 doi
 
A novel role of Nano selenium and sildenafil on streptozotocin-induced diabetic nephropathy in rats by modulation of inflammatory, oxidative, and apoptotic pathways
El-Azab, Mona F.; Al-Karmalawy, Ahmed A.; Antar, Samar A.; Hanna, Pierre A.; Tawfik, Karim M.; Hazem, Reem M.
Life Sciences (2022120691 doi
 
Parthenolide reverses the epithelial to mesenchymal transition process in breast cancer by targeting TGFbeta1: In vitro and in silico studies
Sufian, Hazera Binte; Santos, Julianna Maria; Khan, Zeina Shreen; Halim, Sobia Ahsan; Khan, Ajmal; Munir, Maliha Tabassum; Zahid, Khurshidul; Al-Harrasi, Ahmed; Gollahon, Lauren S.; Hussain, Fazle; Rahman, Shaikh Mizanoor
Life Sciences (2022120610 doi
 
Pirfenidone and vitamin D mitigate renal fibrosis induced by doxorubicin in mice with Ehrlich solid tumor
Hazem, Reem M.; Antar, Samar A.; Nafea, Yossef K.; Al-Karmalawy, Ahmed A.; Saleh, Mohamed A.; El-Azab, Mona F.
Life Sciences 288 (2022120185 doi
 
Multi-Spectroscopic, thermodynamic and molecular docking studies to investigate the interaction of eplerenone with human serum albumin
Belal, Fathalla; Mabrouk, Mokhtar; Hammad, Sherin; Barseem, Aya; Ahmed, Hytham
Luminescence n/a (n/a) (2022doi
 
Investigation on the interaction between myricetin and dihydromyricetin with trypsin, α-chymotrypsin, lysozyme by spectroscopy and molecular docking methods
Meng, Xianxin; Nan, Guanjun; Shi, Bowen; Li, Wanlu; Liu, Henglin; Lin, Rong; Yang, Guangde; Zheng, Shaohua
Luminescence n/a (n/a) (2022doi
 
Influence of the Structural Features of Carrageenans from Red Algae of the Far Eastern Seas on Their Antiviral Properties
Krylova, Natalia V.; Kravchenko, Anna O.; Iunikhina, Olga V.; Pott, Anastasia B.; Likhatskaya, Galina N.; Volod’ko, Aleksandra V.; Zaporozhets, Tatyana S.; Shchelkanov, Mikhail Y.; Yermak, Irina M.
Marine Drugs 20 (1) (2022doi
 
A Series of New Pyrrole Alkaloids with ALR2 Inhibitory Activities from the Sponge Stylissa massa
Wang, Qi; Gao, Chunhua; Wei, Zhun; Tang, Xiaowen; Ji, Lixia; Luo, Xiangchao; Peng, Xiaoping; Li, Gang; Lou, Hongxiang
Marine Drugs 20 (7) (2022doi
 
Design, Synthesis and Evaluation of Novel Phorbazole C Derivatives as MNK Inhibitors through Virtual High-Throughput Screening
Jin, Xin; Li, Maowei; Qiu, Tingting; Yu, Rilei; Jiang, Tao
Marine Drugs 20 (7) (2022doi
 
Development of new donepezil analogs: synthesis, biological screening and in silico study rational
Mahmoud, Zeinab; Sayed, Hadeer S.; Mohamed, Lamia W.; Mohamed, Khaled O.
Medicinal Chemistry Research (2022doi
 
Design, synthesis, and structure–activity relationships of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid derivatives as inhibitors of the programmed cell death-1 (PD-1)/programmed cell death-ligand 1 (PD-L1) immune checkpoint pathway
Yang, Jeffrey; Basu, Subhadwip; Hu, Longqin
Medicinal Chemistry Research (2022doi
 
Synthesis, antibacterial evaluation and in silico study of DOTA-fluoroquinolone derivatives
Li, Weitian; Hong, Ge; Mao, Lina; Xu, Zengping; Wang, Jiawen; Wang, Wenzhi; Liu, Tianjun
Medicinal Chemistry Research (2022doi
 
A Literature Review of Modelling and Experimental Studies of Water Treatment by Adsorption Processes on Nanomaterials
Ibrahim, Qusai; Creedon, Leo; Gharbia, Salem
Membranes 12 (4) (2022doi
 
Antidepressant activity of phytochemicals of Mangifera indica seeds assisted by integrated computational analysis
Saleem, Uzma; Iman, Shafa; Ahmad, Bashir; Shah, Muhammad Ajmal; Bibi, Shabana; Alqarni, Mohammed; Khan, Muhammad Saad; Shah, Ghulam Mujtaba; Khan, Haroon; Alhasani, Reem Hasaballah; Althobaiti, Norah A.; Albalawi, Aishah E.
Metabolic Brain Disease (2022doi
 
Secondary Metabolites of Actinomycetales as Potent Quorum Sensing Inhibitors Targeting Gram-Positive Pathogens: In Vitro and In Silico Study
Desouky, Said E.; Abu-Elghait, Mohammed; Fayed, Eman A.; Selim, Samy; Yousuf, Basit; Igarashi, Yasuhiro; Abdel-Wahab, Basel A.; Mohammed Alsuhaibani, Amnah; Sonomoto, Kenji; Nakayama, Jiro
Metabolites 12 (3) (2022doi
 
Allantodapsone is a Pan-Inhibitor of Staphylococcus aureus Adhesion to Fibrinogen, Loricrin, and Cytokeratin 10
Prencipe, Filippo; Alsibaee, Aishah; Khaddem, Zainab; Norton, Padraig; Towell Aisling, M.; Ali Afnan, F. M.; Reid, Gerard; Fleury Orla, M.; Foster Timothy, J.; Geoghegan Joan, A.; Rozas, Isabel; Brennan Marian, P.; Rosato Adriana, E.
Microbiology Spectrum (0) (2022e01175-21 doi
 
Novel Feather Degrading Keratinases from Bacillus cereus Group: Biochemical, Genetic and Bioinformatics Analysis
Almahasheer, Arwa A.; Mahmoud, Amal; El-Komy, Hesham; Alqosaibi, Amany I.; Aktar, Sultan; AbdulAzeez, Sayed; Borgio, J. F.
Microorganisms 10 (1) (2022doi
 
Duplication of Horizontally Acquired GH5_2 Enzymes Played a Central Role in the Evolution of Longhorned Beetles
Shin, Na Ra; Doucet, Daniel; Pauchet, Yannick
Molecular Biology and Evolution 39 (6) (2022msac128 doi
 
YM155 induces DNA damage and cell death in anaplastic thyroid cancer cells by inhibiting DNA topoisomerase IIα at the ATP binding site
Mackay, Ryan P.; Weinberger, Paul M.; Copland, John A.; Mahdavian, Elahe; Xu, Qinqin
Molecular Cancer Therapeutics (2022molcanther.0619.2021 doi
 
Lactylation-driven METTL3-mediated RNA m6A modification promotes immunosuppression of tumor-infiltrating myeloid cells
Xiong, Jia; He, Jia; Zhu, Jun; Pan, Jiongli; Liao, Weijie; Ye, Hongying; Wang, Haofei; Song, Yinjing; Du, Yue; Cui, Bijun; Xue, Maoguang; Zheng, Wanling; Kong, Xiangxing; Jiang, Kai; Ding, Kefeng; Lai, Lihua; Wang, Qingqing
Molecular Cell (2022doi
 
Synthesis, crystal structure, and DFT study of 1-cyclopropyl-3-(3-((1-(2-methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazolin-4(5H)-yl)methyl)phenylurea
Yao, Lihong; Wu, Qingmei; Chen, Yumei; Ye, Wenjun; Wang, Sisi; Jia, Yihe; Zhou, Zhixu; Zhao, Chunshen
Molecular Crystals and Liquid Crystals (20221-19 doi
 
Synthesis, elucidation, DFT computations, Hirshfeld surface analysis and docking study of 6-chloro-3-[(4-fluoro-phenoxy)methyl][1, 2, 4]triazolo[4,3-b]pyridazine against fungi pathogen
Sallam, Hamdi Hamid; Issa Mohammed, Yasser Hussien; Al-Ostoot, Fares Hezam; Akhileshwari, P.; Sridhar, M. A.; Shaukath, Ara Khanum
Molecular Crystals and Liquid Crystals (20221-15 doi
 
Mono- and di-acylated imidazolidine-2-thione derivatives: synthesis, cytotoxicity evaluation and computational studies
Scarsi, Anna; Ponassi, Marco; Brullo, Chiara; Rosano, Camillo; Spallarossa, Andrea
Molecular Diversity (2022doi
 
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase
Jalal, Khurshid; Khan, Kanwal; Hayat, Ajmal; Ahmad, Diyar; Alotaibi, Ghallab; Uddin, Reaz; Mashraqi, Mutaib M.; Alzamami, Ahmad; Aurongzeb, Muhammad; Basharat, Zarrin
Molecular Diversity (2022doi
 
Syntheses, in vitro, and in silico studies of rhodanine-based schiff bases as potential α-amylase inhibitors and radicals (DPPH and ABTS) scavengers
Egu, Samuel Attah; Ali, Irfan; Khan, Khalid Mohammed; Chigurupati, Sridevi; Qureshi, Urooj; Salar, Uzma; Taha, Muhammad; Felemban, Shatha Ghazi; Venugopal, Vijayan; Ul-Haq, Zaheer
Molecular Diversity (2022doi
 
Hydroxytriazenes incorporating sulphonamide derivatives: evaluation of antidiabetic, antioxidant, anti-inflammatory activities, and computational study
Chauhan, Laxmi K.; Chopra, Jaishri; Vanangamudi, Murugesan; Tripathi, Indra P.; Bhargava, Amit; Goswami, Ajay K.; Baroliya, Prabhat K.
Molecular Diversity (2022doi
 
Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies
Saeed, Aamer; Javaid, Memona; Shah, Syed Jawad Ali; Channar, Pervaiz Ali; Shabir, Ghulam; Tehzeeb, Arfa; Iqbal, Jamshed
Molecular Diversity (2022doi
 
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations
Mai, Tan Thanh; Nguyen, Phuc Gia; Le, Minh-Tri; Tran, Thanh-Dao; Huynh, Phuong Nguyen Hoai; Trinh, Dieu-Thuong Thi; Nguyen, Quoc-Thai; Thai, Khac-Minh
Molecular Diversity (2022doi
 
Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures
Nishikiori, Kousuke; Tanaka, Kentaro; Uesawa, Yoshihiro
Molecular Diversity (2022doi
 
Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening Methods
Sciabola, Simone; Torella, Rubben; Nagata, Asako; Boehm, Markus
Molecular Informatics n/a (n/a) (2022doi
 
Discovery of Potent and Isoform-Selective Histone Deacetylase Inhibitors Using Structure-Based Virtual Screening and Biological Evaluation
Peng, Zhe; Zhao, Quanfeng; Tian, Xiaoyan; Lei, Tiantian; Xiang, Rongfeng; Chen, Lin; Yang, Yang
Molecular Informatics n/a (n/a) (2022doi
 
Hydroxychloroquine induces apoptosis of myeloid-derived suppressor cells via up-regulation of CD81 contributing to alleviate lupus symptoms
Ni, Jiali; Zhu, Haiyan; Lu, Li; Zhao, Zihe; Jiang, Jiaxuan; You, Xiaokang; Wang, Yuzhu; Ma, Yuliang; Yang, Zirui; Hou, Yayi; Dou, Huan
Molecular Medicine 28 (1) (202265 doi
 
Cinnamaldehyde Regulates the Generation of γ-aminobutyric Acid to Exert Sedation via Irreversible Inhibition of ENO1 in the Cerebellar Granular Layer
Ma, Xiaoyao; Liu, Kaixin; Han, Yiman; Bai, Yongping; Shen, Fukui; Wang, Mukuo; Wei, Wei; Qin, Jianfeng; Hao, Erwei; Hou, Xiaotao; Hou, Yuanyuan; Bai, Gang
Molecular Nutrition & Food Research n/a (n/a) (20222100963 doi
 
Predicting Bile and Lipid Interaction for Drug Substances
Schlauersbach, Jonas; Kehrein, Josef; Hanio, Simon; Galli, Bruno; Harlacher, Cornelius; Heidenreich, Christopher; Lenz, Bettina; Sotriffer, Christoph; Meinel, Lorenz
Molecular Pharmaceutics (2022doi
 
Design of a Stable Coamorphous System Using Lactose as an Antiplasticizing Agent for Diphenhydramine Hydrochloride with a Low Glass Transition Temperature
Ueda, Hiroshi; Hirakawa, Yuya; Miyano, Tetsuya; Imono, Masaaki; Tse, Jun Yee; Uchiyama, Hiromasa; Tozuka, Yuichi; Kadota, Kazunori
Molecular Pharmaceutics (2022doi
 
Antibodies with Weakly Basic Isoelectric Points Minimize Trade-offs between Formulation and Physiological Colloidal Properties
Gupta, Priyanka; Makowski, Emily K.; Kumar, Sandeep; Zhang, Yulei; Scheer, Justin M.; Tessier, Peter M.
Molecular Pharmaceutics (2022doi
 
Dipolar Interactions and Protein Hydration in Highly Concentrated Antibody Formulations
Hartl, Josef; Friesen, Sergej; Johannsmann, Diethelm; Buchner, Richard; Hinderberger, Dariush; Blech, Michaela; Garidel, Patrick
Molecular Pharmaceutics (2022doi
 
A multifunctional cholesterol-free liposomal platform based on protopanaxadiol for alopecia therapy
Zhang, Xuefei; Li, Shuxuan; Dong, Yating; Rong, Hehui; Zhao, Junke; Hu, Haiyan
Nano Research (2022doi
 
Preventive effects of a standardized flavonoid extract of safflower in rotenone-induced Parkinson's disease rat model
Ablat, Nuramatjan; Liu, Runzhe; Ablimit, Mihray; Sun, Yi; Xu, Feng; Zhao, Xin; Han, Hongbin; Pu, Xiaoping
Neuropharmacology 217 (2022109209 doi
 
Homology modeling, virtual screening, molecular docking, molecular dynamic (MD) simulation, and ADMET approaches for identification of natural anti-Parkinson agents targeting MAO-B protein
El Aissouq, Abdellah; Bouachrine, Mohammed; Ouammou, Abdelkrim; Khalil, Fouad
Neuroscience Letters (2022136803 doi
 
Hemiplegic migraine type 2 with new mutation of the ATP1A2 gene in Japanese cases
Oda, Ituki; Danno, Daisuke; Saigoh, Kazumasa; Wolf, Johanna; Kawashita, Norihito; Hirano, Makito; Samukawa, Makoto; Kitamura, Shigekazu; Kikui, Shoji; Takeshima, Takao; Mitsui, Yoshiyuki; Kusunoki, Susumu; Nagai, Yoshitaka
Neuroscience Research (2022doi
 
Rationale Design, Synthesis, Cytotoxicity Evaluation, and In silico Mechanistic Studies of Novel 1,2,3-Triazoles with Potential Anticancer Activity
Othman, Esraa M.; Fayed, Eman A.; Husseiny, Ebtehal M.; Abulkhair, Hamada S.
New Journal of Chemistry (2022doi
 
Newly Synthesized Series of Oxoindole-Oxadiazole Conjugates as Potential Anti-SARS-CoV-2 Agents: In Silico and In Vitro Studies
El-Masry, Rana; Al-Karmalawy, Ahmed A.; Alnajjar, Radwan A.; Mahmoud, Sara; Mostafa, Ahmed; Kadry, Hanan; Abou-Seri, Sahar; Taher, Azza
New Journal of Chemistry (2022doi
 
Homology modeling, virtual screening and MD simulations for identification of NUAK1 and ULK1 potential dual inhibitors
Zhang, Haoran; Gao, Chenglong; Zhang, Lichuan; Yu, Rilei; Kang, Congmin
New Journal of Chemistry (2022doi
 
Urease inhibitory kinetics, molecular docking, SAR and ADME studies of imine analogues
Qazi, Syeda Uroos; Naz, Asia; Imran, Aqeel; Iqbal, Jamshed
New Journal of Chemistry (2022doi
 
Cotranscriptional RNA strand exchange underlies the gene regulation mechanism in a purine-sensing transcriptional riboswitch
Cheng, Luyi; White, Elise N.; Brandt, Naomi L.; Yu, Angela M.; Chen, Alan A.; Lucks, Julius B
Nucleic Acids Research (2022gkac102 doi
 
Purine analogues as potential CDK9 inhibitors: New pyrazolopyrimidines as anti-avian influenza virus
Khedr, Mohammed A.; Zaghary, Wafaa A.; Elsherif, Gihad E.; Azzam, Rasha A.; Elgemeie, Galal H.
Nucleosides, Nucleotides & Nucleic Acids (20221-28 doi
 
Design and Development of Novel Nutraceuticals: Current Trends and Methodologies
Tsiaka, Thalia; Kritsi, Eftichia; Tsiantas, Konstantinos; Christodoulou, Paris; Sinanoglou, Vassilia J.; Zoumpoulakis, Panagiotis
Nutraceuticals 2 (2) (2022doi
 
An In Silico and an In Vitro Inhibition Analysis of Glycogen Phosphorylase by Flavonoids, Styrylchromones, and Pyrazoles
Rocha, Sónia; Aniceto, Natália; Guedes, Rita C.; Albuquerque, Hélio M. T.; Silva, Vera L. M.; Silva, Artur M. S.; Corvo, Maria L.; Fernandes, Eduarda; Freitas, Marisa
Nutrients 14 (2) (2022doi
 
LINC01021 maintains tumorigenicity by enhancing N6-methyladenosine reader IMP2 dependent stabilization of MSX1 and JARID2: implication in colorectal cancer
Wu, Huizhe; Ding, Xiangyu; Hu, Xiaoyun; Zhao, Qing; Chen, Qiuchen; Sun, Tong; Li, Yalun; Guo, Hao; Li, Meng; Gao, Ziming; Yao, Weifan; Zhao, Lin; Li, Kai; Wei, Minjie
Oncogene (2022doi
 
Band gap tuning by Gd and Fe doping of LaNiO3 to boost solar light harvesting for photocatalytic application: A mechanistic approach
Iqbal, Shahid; Bibi, Ismat; Majid, Farzana; Kamal, Shagufta; Alwadai, Norah; Iqbal, Munawar
Optical Materials 124 (2022111962 doi
 
HDAC4 Inhibitors as Antivascular Senescence Therapeutics
Huang, Chuoji; Lin, Zhongxiao; Liu, Xiaoyan; Ding, Qian; Cai, Jianghong; Zhang, Zhongyi; Rose, Peter; Zhu, Yi Zhun
Oxidative Medicine and Cellular Longevity 2022 (20223087916 doi
 
Open Search-Based Proteomics Reveals Widespread Tryptophan Modifications Associated with Hypoxia in Lung Cancer
Chen, Jinfeng; Zhang, Lei; Sun, Zhao; Li, Hongyi; Li, Jingyi; Xue, Xinli; Zhu, Qingqing; Dong, Bowen; Wang, Yuanyuan; Yang, Yang; Dong, Yongqiang; Guo, Guangyu; Jiang, Hongqiang; Zhang, An; Zhang, Guoqing; Hou, Zhichao; Li, Xiangnan; Yang, Jing-Hua
Oxidative Medicine and Cellular Longevity 2022 (20222590198 doi
 
Antioxidant Molecules Isolated from Edible Prostrate Knotweed: Rational Derivatization to Produce More Potent Molecules
Mahnashi, Mater H.; Alyami, Bandar A.; Alqahtani, Yahya S.; Alqarni, Ali O.; Jan, Muhammad Saeed; Hussain, Fida; Zafar, Rehman; Rashid, Umer; Abbas, Muhammad; Tariq, Muhammad; Sadiq, Abdul
Oxidative Medicine and Cellular Longevity 2022 (20223127480 doi
 
Chemical Distance Measurement and System Pharmacology Approach Uncover the Novel Protective Effects of Biotransformed Ginsenoside C-Mc against UVB-Irradiated Photoaging
Liu, Xiao-yi; Li, Hui; Hwang, Eunson; Park, Bom; Xiao, Yong-kun; Liu, Senmiao; Fang, Jiansong; Kim, Yeon-Ju; Yi, Tae-Hoo; Cai, Chuipu
Oxidative Medicine and Cellular Longevity 2022 (20224691576 doi
 
Antioxidant and Cytotoxic Activity of a New Ferruginan A from Olea ferruginea: In Vitro and In Silico Studies
Shah, Zafar Ali; Mujawah, Adil A. H.; Ullah, Irfan; Rauf, Abdur; Rashid, Umer; Khalil, Anees Ahmed; Shah, Syed Muhammad Mukarram; Pervaiz, Aini; Shaheen, Farzana; Al-Awthan, Yahya S.; Qureshi, Muhammad Nasimullah; Al-Duais, Mohammed A.; Bahattab, Omar; Almarhoon, Zainab M.; Mabkhot, Yahia N.; Mubarak, Mohammad S.
Oxidative Medicine and Cellular Longevity 2022 (20228519250 doi
 
Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9
Goldwaser, Elodie; Laurent, Catherine; Lagarde, Nathalie; Fabrega, Sylvie; Nay, Laure; Villoutreix, Bruno O.; Jelsch, Christian; Nicot, Arnaud B.; Loriot, Marie-Anne; Miteva, Maria A.
PLOS Computational Biology 18 (1) (2022e1009820 doi
 
Insight into Genetic Characteristics of Identified SARS-CoV-2 Variants in Egypt from March 2020 to May 2021
Roshdy, Wael H.; Kandeil, Ahmed; El-Shesheny, Rabeh; Khalifa, Mohamed K.; Al-Karmalawy, Ahmed A.; Showky, Shymaa; Naguib, Amel; Elguindy, Nancy; Fahim, Manal; Abu Elsood, Hanaa; El Taweel, Ahmed; Salamony, Azza; Mohsen, Amira; Kayali, Ghazi; Ali, Mohamed A.; Kandeel, Amr
Pathogens 11 (8) (2022doi
 
Cholecalciferol complexation with hydroxypropyl-β-cyclodextrin (HPBCD) and its molecular dynamics simulation
Wang, Fang; Yu, Wenbo; Popescu, Carmen; Ibrahim, Ahmed Ashour; Yu, Dongyue; Pearson, Ryan; MacKerell, Alexander D.; Hoag, Stephen W.
Pharmaceutical Development and Technology (20221-10 doi
 
α-Glucosidase and Bacterial β-Glucuronidase Inhibitors from the Stems of Schisandra sphaerandra Staph
Rao, Guiwei; Yu, Hangfei; Zhang, Manlai; Cheng, Yuchen; Ran, Kun; Wang, Jianwei; Wei, Bin; Li, Min; Shan, Weiguang; Zhan, Zhajun; Ying, Youmin
Pharmaceuticals 15 (3) (2022doi
 
Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism
Kubacka, Dorota; Kozarski, Mateusz; Baranowski, Marek R.; Wojcik, Radoslaw; Panecka-Hofman, Joanna; Strzelecka, Dominika; Basquin, Jerome; Jemielity, Jacek; Kowalska, Joanna
Pharmaceuticals 15 (5) (2022doi
 
Synthesis of Functionalized N-(4-Bromophenyl)furan-2-carboxamides via Suzuki-Miyaura Cross-Coupling: Anti-Bacterial Activities against Clinically Isolated Drug Resistant A. baumannii, K. pneumoniae, E. cloacae and MRSA and Its Validation via a Computational Approach
Siddiqa, Ayesha; Zubair, Muhammad; Bilal, Muhammad; Rasool, Nasir; Qamar, Muhammad U.; Khalid, Aqsa; Ahmad, Gulraiz; Imran, Muhammad; Mahmood, Sajid; Ashraf, Ghulam A.
Pharmaceuticals 15 (7) (2022doi
 
Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?
Bassani, Davide; Pavan, Matteo; Sturlese, Mattia; Moro, Stefano
Pharmaceuticals 15 (3) (2022doi
 
Development and Validation of [3H]OF-NB1 for Preclinical Assessment of GluN1/2B Candidate Drugs
Ahmed, Hazem; Gisler, Livio; Elghazawy, Nehal H.; Keller, Claudia; Sippl, Wolfgang; Liang, Steven H.; Haider, Ahmed; Ametamey, Simon M.
Pharmaceuticals 15 (8) (2022doi
 
In Silico Prediction of Plasmodium falciparum Cytoadherence Inhibitors That Disrupt Interaction between gC1qR-DBLβ12 Complex
Hafiz, Abdul; Bakri, Rowaida; Alsaad, Mohammad; Fetni, Obadah M.; Alsubaihi, Lojain I.; Shamshad, Hina
Pharmaceuticals 15 (6) (2022doi
 
Structure–Activity Relationship of N-Phenylthieno[2,3-b]pyridine-2-carboxamide Derivatives Designed as Forkhead Box M1 Inhibitors: The Effect of Electron-Withdrawing and Donating Substituents on the Phenyl Ring
Huerta-García, César S.; Pérez, David J.; Velázquez-Martínez, Carlos A.; Tabatabaei Dakhili, Seyed A.; Romo-Mancillas, Antonio; Castillo, Rafael; Hernández-Campos, Alicia
Pharmaceuticals 15 (3) (2022doi
 
Synthesis, In Vitro, In Vivo and In Silico Antidiabetic Bioassays of 4-Nitro(thio)phenoxyisobutyric Acids Acting as Unexpected PPARγ Modulators: An In Combo Study
Colin-Lozano, Blanca; Torres-Gomez, Héctor; Hidalgo-Figueroa, Sergio; Chávez-Silva, Fabiola; Estrada-Soto, Samuel; Almanza-Pérez, Julio C.; Navarrete-Vazquez, Gabriel
Pharmaceuticals 15 (1) (2022doi
 
A Selective Inhibitor of Cardiac Troponin I Phosphorylation by Delta Protein Kinase C (δPKC) as a Treatment for Ischemia-Reperfusion Injury
Qvit, Nir; Lin, Amanda J.; Elezaby, Aly; Ostberg, Nicolai P.; Campos, Juliane C.; Ferreira, Julio C. B.; Mochly-Rosen, Daria
Pharmaceuticals 15 (3) (2022doi
 
Design and Synthesis of New Pyrimidine-Quinolone Hybrids as Novel hLDHA Inhibitors
Díaz, Iván; Salido, Sofia; Nogueras, Manuel; Cobo, Justo
Pharmaceuticals 15 (7) (2022doi
 
QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia
El fadili, Mohamed; Er-Rajy, Mohammed; Kara, Mohammed; Assouguem, Amine; Belhassan, Assia; Alotaibi, Amal; Mrabti, Nidal N.; Fidan, Hafize; Ullah, Riaz; Ercisli, Sezai; Zarougui, Sara; Elhallaoui, Menana
Pharmaceuticals 15 (6) (2022doi
 
Design, Synthesis and Molecular Docking of Novel Acetophenone-1,2,3-Triazoles Containing Compounds as Potent Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors
Albelwi, Fawzia F.; Abdu Mansour, Hanaa M.; Elshatanofy, Maram M.; El Kilany, Yeldez; Kandeel, Kamal; Elwakil, Bassma H.; Hagar, Mohamed; Aouad, Mohamed R.; El Ashry, El Sayed H.; Rezki, Nadjet; El Sawy, Maged A.
Pharmaceuticals 15 (7) (2022doi
 
Understanding the Anti-Diarrhoeal Properties of Incomptines A and B: Antibacterial Activity against Vibrio cholerae and Its Enterotoxin Inhibition
Calzada, Fernando; Bautista, Elihu; Hidalgo-Figueroa, Sergio; García-Hernández, Normand; Velázquez, Claudia; Barbosa, Elizabeth; Valdes, Miguel; Solares-Pascasio, Jesús I.
Pharmaceuticals 15 (2) (2022doi
 
Preclinical Efficacy and Toxicity Analysis of the Pan-Histone Deacetylase Inhibitor Gossypol for the Therapy of Colorectal Cancer or Hepatocellular Carcinoma
Mayer, Mascha; Berger, Alexander; Leischner, Christian; Renner, Olga; Burkard, Markus; Böcker, Alexander; Noor, Seema; Weiland, Timo; Weiss, Thomas S.; Busch, Christian; Lauer, Ulrich M.; Bischoff, Stephan C.; Venturelli, Sascha
Pharmaceuticals 15 (4) (2022doi
 
Identification of Potential RBPJ-Specific Inhibitors for Blocking Notch Signaling in Breast Cancer Using a Drug Repurposing Strategy
Rui, Mengjie; Cai, Min; Zhou, Yu; Zhang, Wen; Gao, Lianglai; Mi, Ke; Ji, Wei; Wang, Dan; Feng, Chunlai
Pharmaceuticals 15 (5) (2022doi
 
Dual PI3K/Akt Inhibitors Bearing Coumarin-Thiazolidine Pharmacophores as Potential Apoptosis Inducers in MCF-7 Cells
Abdelnaby, Rana M.; Rateb, Heba S.; Ali, Omaima; Saad, Ahmed S.; Nadeem, Rania I.; Abou-Seri, Sahar M.; Amin, Kamilia M.; Younis, Nancy S.; Abdelhady, Rasha
Pharmaceuticals 15 (4) (2022doi
 
Uracil as a Zn-Binding Bioisostere of the Allergic Benzenesulfonamide in the Design of Quinoline–Uracil Hybrids as Anticancer Carbonic Anhydrase Inhibitors
El-Kalyoubi, Samar A.; Taher, Ehab S.; Ibrahim, Tarek S.; El-Behairy, Mohammed F.; Al-Mahmoudy, Amany M. M.
Pharmaceuticals 15 (5) (2022doi
 
Magnolol and Luteolin Inhibition of α-Glucosidase Activity: Kinetics and Type of Interaction Detected by In Vitro and In Silico Studies
Djeujo, Francine Medjiofack; Ragazzi, Eugenio; Urettini, Miriana; Sauro, Beatrice; Cichero, Elena; Tonelli, Michele; Froldi, Guglielmina
Pharmaceuticals 15 (2) (2022doi
 
4-Heteroaryl Substituted Amino-3,5-Dicyanopyridines as New Adenosine Receptor Ligands: Novel Insights on Structure-Activity Relationships and Perspectives
Catarzi, Daniela; Varano, Flavia; Vigiani, Erica; Calenda, Sara; Melani, Fabrizio; Varani, Katia; Vincenzi, Fabrizio; Pasquini, Silvia; Mennini, Natascia; Nerli, Giulia; Dal Ben, Diego; Volpini, Rosaria; Colotta, Vittoria
Pharmaceuticals 15 (4) (2022doi
 
Design, Synthesis, In Vitro Biological Activity Evaluation and Stabilized Nanostructured Lipid Carrier Formulation of Newly Synthesized Schiff Bases-Based TMP Moieties
Bukhari, Syed N.; Zakaria, Mohamed Y.; Munir, Muhammad U.; Ahmad, Naveed; Elsherif, Mervat A.; Badr, Rasha E.; Hassan, Ahmad K.; Almaaty, Ali H. Abu; Zaki, Islam
Pharmaceuticals 15 (6) (2022doi
 
Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro
Bassani, Davide; Pavan, Matteo; Bolcato, Giovanni; Sturlese, Mattia; Moro, Stefano
Pharmaceuticals 15 (2) (2022doi
 
Identification of Cyclic Sulfonamides with an N-Arylacetamide Group as α-Glucosidase and α-Amylase Inhibitors: Biological Evaluation and Molecular Modeling
Saddique, Furqan A.; Ahmad, Matloob; Ashfaq, Usman A.; Muddassar, Muhammad; Sultan, Sadia; Zaki, Magdi E. A.
Pharmaceuticals 15 (1) (2022doi
 
Discovery of Azaindolin-2-One as a Dual Inhibitor of GSK3β and Tau Aggregation with Potential Neuroprotective Activity
Ali, Taha F. S.; Ciftci, Halil I.; Radwan, Mohamed O.; Roshdy, Eslam; Shawky, Ahmed M.; Abourehab, Mohammed A. S.; Tateishi, Hiroshi; Otsuka, Masami; Fujita, Mikako
Pharmaceuticals 15 (4) (2022doi
 
In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist
Puls, Kristina; Olivé-Marti, Aina-Leonor; Pach, Szymon; Pinter, Birgit; Erli, Filippo; Wolber, Gerhard; Spetea, Mariana
Pharmaceuticals 15 (6) (2022doi
 
Promising Antibacterial and Antifungal Agents Based on Thiolated Vitamin K3 Analogs: Synthesis, Bioevaluation, Molecular Docking
Yıldırım, Hatice; Yıldız, Mahmut; Bayrak, Nilüfer; Mataracı-Kara, Emel; Radwan, Mohamed O.; Jannuzzi, Ayse T.; Otsuka, Masami; Fujita, Mikako; TuYuN, Amaç F.
Pharmaceuticals 15 (5) (2022doi
 
New Genetic Bomb Trigger: Design, Synthesis, Molecular Dynamics Simulation, and Biological Evaluation of Novel BIBR1532-Related Analogs Targeting Telomerase against Non-Small Cell Lung Cancer
Tawfik, Haytham O.; El-Hamaky, Anwar A.; El-Bastawissy, Eman A.; Shcherbakov, Kirill A.; Veselovsky, Alexander V.; Gladilina, Yulia A.; Zhdanov, Dmitry D.; El-Hamamsy, Mervat H.
Pharmaceuticals 15 (4) (2022doi
 
New Amino Naphthoquinone Derivatives as Anti-Trypanosoma cruzi Agents Targeting Trypanothione Reductase
Espinosa-Bustos, Christian; Ortiz Pérez, Mariana; Gonzalez-Gonzalez, Alonzo; Zarate, Ana M.; Rivera, Gildardo; Belmont-Díaz, Javier A.; Saavedra, Emma; Cuellar, Mauricio A.; Vázquez, Karina; Salas, Cristian O.
Pharmaceutics 14 (6) (2022doi
 
Acetylsalicylic Acid Suppresses Alcoholism-Induced Cognitive Impairment Associated with Atorvastatin Intake by Targeting Cerebral miRNA155 and NLRP3: In Vivo, and In Silico Study
Mohamed, Doaa I.; Alaa El-Din Aly El-Waseef, Dalia; Nabih, Enas S.; El-Kharashi, Omnyah A.; Abd El-Kareem, Hanaa F.; Abo Nahas, Hebatallah H.; Abdel-Wahab, Basel A.; Helmy, Yosra A.; Alshawwa, Samar Z.; Saied, Essa M.
Pharmaceutics 14 (3) (2022doi
 
A Composite System Based upon Hydroxypropyl Cyclodextrins and Soft Hydrogel Contact Lenses for the Delivery of Therapeutic Doses of Econazole to the Cornea, In Vitro
Wong, Anepmete; Fallon, Melissa; Celiksoy, Vildan; Ferla, Salvatore; Varricchio, Carmine; Whitaker, David; Quantock, Andrew J.; Heard, Charles M.
Pharmaceutics 14 (8) (2022doi
 
Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase
Shoman, Mai E.; Abd El-Hafeez, Amer Ali; Khobrani, Moteb; Assiri, Abdullah A.; Al Thagfan, Sultan S.; Othman, Eman M.; Ibrahim, Ahmed R. N.
Pharmacia 69 (1) (2022211-226 doi
 
Synthesis, docking study, and structure activity relationship of novel anti-tumor 1, 2, 4 triazole derivatives incorporating 2-(2, 3- dimethyl aminobenzoic acid) moiety
Alsaad, Hiba; Kubba, Ammar; Tahtamouni, Lubna H.; Hamzah, Ali H.
Pharmacia 69 (2) (2022415-428 doi
 
Rabphilin-3A as a Novel Target to Reverse α-synuclein-induced Synaptic Loss in Parkinson’s Disease
Ferrari, Elena; Scheggia, Diego; Zianni, Elisa; Italia, Maria; Brumana, Marta; Palazzolo, Luca; Parravicini, Chiara; Pilotto, Andrea; Padovani, Alessandro; Marcello, Elena; Eberini, Ivano; Calabresi, Paolo; Diluca, Monica; Gardoni, Fabrizio
Pharmacological Research (2022106375 doi
 
Synthesis of some 5,6-diaryl-1,2,4-triazine derivatives and investigation of their cyclooxygenase (COX) inhibitory activity
Ertaş, Merve; Biltekin, Sevde Nur; Berk, Barkın; Yurttaş, Leyla; Demirayak, Şeref
Phosphorus, Sulfur, and Silicon and the Related Elements (20221-13 doi
 
Δ-Quantum machine-learning for medicinal chemistry
Atz, Kenneth; Isert, Clemens; Böcker, Markus N. A.; Jiménez-Luna, José; Schneider, Gisbert
Physical Chemistry Chemical Physics 24 (18) (202210775-10783 doi
 
Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends
Maier, Sarah; Thapa, Bishnu; Erickson, Jon; Raghavachari, Krishnan
Physical Chemistry Chemical Physics (2022doi
 
Recent development of imidazole derivatives as potential anticancer agents
Kumar, Naresh; Goel, Nidhi
Physical Sciences Reviews (2022doi
 
An overview of in silico methods used in the design of VEGFR-2 inhibitors as anticancer agents
Bhandare, Richie R.; Bakchi, Bulti; Sigalapalli, Dilep Kumar; Shaik, Afzal B.
Physical Sciences Reviews (2022doi
 
Iboga-type alkaloids with Indolizidino[8,7-b]Indole scaffold and bisindole alkaloids from Tabernaemontana bufalina Lour
Chen, Shun-Qing; Jia, Jia; Hu, Jing-Yao; Wu, Jun; Sun, Wen-Ting; Zheng, Mingxin; Wang, Xi; Zhu, Kong-Kai; Jiang, Cheng-Shi; Yang, Sheng-Ping; Zhang, Juan; Wang, Shou-Bao; Cai, You-Sheng
Phytochemistry 196 (2022113089 doi
 
Characterization of undescribed melanoma inhibitors from Euphorbia mauritanica L. cultivated in Egypt targeting BRAFV600E and MEK 1 kinases via in-silico study and ADME prediction
Essa, Ahmed F.; El-Hawary, Seham S.; Emam, Sherif E.; Kubacy, Tahia M.; El-Khrisy, Ezz El-Din A. M.; Younis, Inas Y.; Elshamy, Abdelsamed I.
Phytochemistry (2022113154 doi
 
Anti-inflammatory and cytotoxic specialised metabolites from the leaves of Glandularia × hybrida
Mohamed, Nesma M.; Ahmed, Mai A. M.; Khan, Shabana I.; Fronczek, Frank R.; Mohammed, Anber F.; Ross, Samir A.
Phytochemistry 195 (2022113054 doi
 
Bioactive constituents from the leaves of Metapanax delavayi with anti-benign prostatic hyperplasia activities
Dong, Bangjian; Sun, Chongzhi; Wang, Mengyue; Liu, Feng; Li, Xiaobo
Phytochemistry 193 (2022112979 doi
 
Natural mimetic 4-benzyloxychalcones as potent pancreatic lipase inhibitors: Virtual screening, synthesis and biological evaluation
Vo, Cam-Van Thi; Nguyen, Luan Cong; Le, Thu Thi Anh; Dang, Thien Ngoc; Dao, Manh Quoc; Nguyen, Thuong Hoai; Vo, Minh Hoang; Van Truong, Dat; Nguyen, Quoc-Thai; Nguyen, Phuong Thuy Viet; Tran, Thanh-Dao
Phytochemistry Letters 51 (202228-33 doi
 
Ursolic acid inhibits the cholesterol biosynthesis and alleviates high fat diet-induced hypercholesterolemia via irreversible inhibition of HMGCS1 in vivo
Ma, Xiaoyao; Bai, Yongping; Liu, Kaixin; Han, Yiman; Zhang, Jinling; Liu, Yuteng; Hou, Xiaotao; Hao, Erwei; Hou, Yuanyuan; Bai, Gang
Phytomedicine 103 (2022154233 doi
 
A review on computational approaches that support the researches on Traditional Chinese Medicines (TCM) against COVID-19
Ruchawapol, Chattarin; Fu, Wen-Wei; Xu, Hong-Xi
Phytomedicine (2022154324 doi
 
Synergistic antitumor effects of compound-composed optimal formula from Aidi injection on hepatocellular carcinoma and colorectal cancer
An, Pei; Lu, Dong; Zhang, Lijun; Lan, Haiyue; Yang, Hongxuan; Ge, Guangbo; Liu, Wei; Shen, Weixing; Ding, Xianting; Tang, Dongxin; Zhang, Weidong; Luan, Xin; Cheng, Haibo; Zhang, Hong
Phytomedicine (2022154231 doi
 
Saucerneol attenuates nasopharyngeal carcinoma cells proliferation and metastasis through selectively targeting Grp94
Cheng, Yanfang; Wang, Qian; Zhang, Zhikang; Zhao, Chao; Zhou, Huihao; Xu, Jun; Gu, Qiong
Phytomedicine (2022154133 doi
 
Agrimonolide inhibits cancer progression and induces ferroptosis and apoptosis by targeting SCD1 in ovarian cancer cells
Liu, Ying; Liu, Xiaobei; Wang, Hui; Ding, Pingping; Zhou, Bin; Wang, Changlin
Phytomedicine (2022154102 doi
 
Tanshinone I inhibits metastasis of cervical cancer cells by inducing BNIP3/NIX-mediated mitophagy and reprogramming mitochondrial metabolism
Cui, Shuna; Chen, Tingting; Wang, Mengmeng; Chen, Yuanyuan; Zheng, Qi; Feng, Xinyi; Li, Shihua; Wang, Junsong
Phytomedicine (2022153958 doi
 
Bryodulcosigenin attenuates bleomycin-induced pulmonary fibrosis via inhibiting AMPK-mediated mesenchymal epithelial transition and oxidative stress
Ding, Yue; Wang, Lei; Liu, Bei; Ren, Guoqing; Okubo, Ryosuke; Yu, Jing; Zhang, Chaofeng
Phytotherapy Research n/a (n/a) (2022doi
 
Characterization of Possible α-Glucosidase Inhibitors from Trigonella stellata Extract Using LC–MS and In Silico Molecular Docking
Elwekeel, Ahlam; El Amir, Dalia; Mohamed, Enas I. A.; Amin, Elham; Hassan, Marwa H. A.; Zaki, Mohamed A.
Plants 11 (2) (2022doi
 
Digalloyl Glycoside: A Potential Inhibitor of Trypanosomal PFK from Euphorbia abyssinica J.F. Gmel
El-Hawary, Seham S.; Mohammed, Rabab; Lithy, Nadia M.; AbouZid, Sameh F.; Mansour, Mostafa A.; Almahmoud, Suliman A.; Huwaimel, Bader; Amin, Elham
Plants 11 (2) (2022doi
 
A Major Diplotaxis harra-Derived Bioflavonoid Glycoside as a Protective Agent against Chemically Induced Neurotoxicity and Parkinson’s Models; In Silico Target Prediction; and Biphasic HPTLC-Based Quantification
Ahmed, Atallah F.; Wen, Zhi-Hong; Bakheit, Ahmed H.; Basudan, Omer A.; Ghabbour, Hazem A.; Al-Ahmari, Abdullah; Feng, Chien-Wei
Plants 11 (5) (2022doi
 
Characterization of Promising Cytotoxic Metabolites from Tabebuia guayacan Hemsl.: Computational Prediction and In Vitro Testing
El-Hawary, Seham S.; Mohammed, Rabab; Taher, Marwa A.; AbouZid, Sameh F.; Mansour, Mostafa A.; Almahmoud, Suliman A.; Huwaimel, Bader; Amin, Elham
Plants 11 (7) (2022doi
 
Agathis robusta Bark Essential Oil Effectiveness against COVID-19: Chemical Composition, In Silico and In Vitro Approaches
Mohamed, Maged E.; Tawfeek, Nora; Elbaramawi, Samar S.; Fikry, Eman
Plants 11 (5) (2022doi
 
Antidiabetic Activity and In Silico Molecular Docking of Polyphenols from Ammannia baccifera L. subsp. Aegyptiaca (Willd.) Koehne Waste: Structure Elucidation of Undescribed Acylated Flavonol Diglucoside
Swilam, Noha; Nawwar, Mahmoud A. M.; Radwan, Rasha A.; Mostafa, Eman S.
Plants 11 (3) (2022doi
 
Synthesis, Molecular Docking Study, and ADMET Properties of New Antimicrobial Quinazolinone and Fused Quinazoline Derivatives
Sanad, Dina G.; Youssef, Ahmed S. A.; El-Mariah, Fatma A.; Hashem, Heba E.
Polycyclic Aromatic Compounds (20221-21 doi
 
Docking Studies on Some Synthesized 5H-Chromeno[4,3-b]Pyridin-5-One Derivatives for Breast Cancer
Abd El Ghani, Ghada E.; Elmorsy, Mohammad A.; Ibrahim, Mona E.
Polycyclic Aromatic Compounds (20221-10 doi
 
Design, Synthesis, and In Silico Molecular Docking Study of Some Novel Thiochromene Derivatives with Antimicrobial Potential
Elkanzi, Nadia A. A.; El Azab, Islam H.; Bakr, Rania B.
Polycyclic Aromatic Compounds (20221-20 doi
 
Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Some New Diclofenac Derivatives
Tolba, Mahmoud S.; Hamed, Mahmoud M.; Sayed, Mostafa; Kamal El-Dean, Adel M.; Abdel-Mohsen, Shawkat A.; Ibrahim, Omneya A.; Elgaher, Walid A. M.; Hirsch, Anna K. H.; Saddik, Abdelreheem Abdelfatah
Polycyclic Aromatic Compounds (20221-16 doi
 
Supramolecular diorganotin(IV) complexes of N′-(2-hydroxynaphthalen-1-yl)methylene)formohydrazide: Synthesis, spectroscopic characterization, X-ray structure, antibacterial screening, cytotoxicity and docking study
Shujah, Shaukat; Ali, Saqib; Khalid, Nasir; Muhammad, Niaz; Meetsma, Auke; Wadood, Abdul; Khan, Huma
Polyhedron (2022115678 doi
 
Network Pharmacology and Molecular Docking Based Prediction of Mechanism of Pharmacological Attributes of Glutinol
Alzarea, Sami I.; Qasim, Sumera; Uttra, Ambreen M.; Khan, Yusra H.; Aljoufi, Fakhria A.; Ahmed, Shaimaa R.; Alanazi, Madhawi; Malhi, Tauqeer H.
Processes 10 (8) (2022doi
 
In Silico Analysis of Plant Flavonoids as Potential Inhibitors of Newcastle Disease Virus V Protein
Sarwar, Waseem; Liaqat, Iram; Yasmeen, Tahira; Nahid, Nazia; Alkahtani, Saad; Al-Qahtani, Ahmed A.; Nawaz-ul-Rehman, Muhammad S.; Mubin, Muhammad
Processes 10 (5) (2022doi
 
Structural Patterns in Class 1 Major Histocompatability Complex-restricted Nonamer Peptide Binding to T-cell Receptors
Rajitha Rajeshwar, T.; Smith, Jeremy C.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2022doi
 
Computational insights into the formation and nature of the sulfilimine bond in collagen-IV
Roy, Anupom; Alnakhli, Taqred H.; Gauld, James W.
RSC Advances 12 (33) (202221092-21102 doi
 
Predicting hERG channel blockers with directed message passing neural networks
Shan, Mengyi; Jiang, Chen; Chen, Jing; Qin, Lu-Ping; Qin, Jiang-Jiang; Cheng, Gang
RSC Advances 12 (6) (20223423-3430 doi
 
Synthesis and biological evaluation of new derivatives of thieno-thiazole and dihydrothiazolo-thiazole scaffolds integrated with a pyrazoline nucleus as anticancer and multi-targeting kinase inhibitors
Othman, Ismail M. M.; Alamshany, Zahra M.; Tashkandi, Nada Y.; Gad-Elkareem, Mohamed A. M.; Abd El-Karim, Somaia S.; Nossier, Eman S.
RSC Advances 12 (1) (2022561-577 doi
 
NS3 helicase inhibitory potential of the marine sponge Spongia irregularis
Abdelaleem, Enas Reda; Samy, Mamdouh Nabil; Ali, Taha F. S.; Mustafa, Muhamad; Ibrahim, Mahmoud A. A.; Bringmann, Gerhard; Ahmed, Safwat A.; Abdelmohsen, Usama Ramadan; Desoukey, Samar Yehia
RSC Advances 12 (5) (20222992-3002 doi
 
Larvicidal and histopathological efficacy of cinnamic acid analogues: a novel strategy to reduce the dengue vector competence
Naresh, P.; Rajesh Kumar, R.; Vishwas, H. N.; Rajagopal, Gopalan; Prabha, T.; Jubie, S.
RSC Advances 12 (16) (20229793-9814 doi
 
Phenylalanyl tRNA synthetase (PheRS) substrate mimics: design, synthesis, molecular dynamics and antimicrobial evaluation
Noureldin, Nada A.; Richards, Jennifer; Kothayer, Hend; Baraka, Mohammed M.; Eladl, Sobhy M.; Wootton, Mandy; Simons, Claire
RSC Advances 12 (4) (20222511-2524 doi
 
Discovery of Cobimetinib as a novel A-FABP inhibitor using machine learning and molecular docking-based virtual screening
Yang, Shilun; Li, Simeng; Chang, Junlei
RSC Advances 12 (21) (202213500-13510 doi
 
Natural-product-inspired design and synthesis of thiolated coenzyme Q analogs as promising agents against Gram-positive bacterial strains: insights into structure–activity relationship, activity profile, mode of action, and molecular docking
Yıldırım, Hatice; Yıldız, Mahmut; Bayrak, Nilüfer; Mataracı-Kara, Emel; Özbek-Çelik, Berna; Otsuka, Masami; Fujita, Mikako; Radwan, Mohamed O.; TuYuN, Amaç Fatih
RSC Advances 12 (32) (202220507-20518 doi
 
Chemical constituents from Carica papaya Linn. leaves as potential cytotoxic, EGFRwt and aromatase (CYP19A) inhibitors; a study supported by molecular docking
Hamed, Ashraf N. E.; Abouelela, Mohamed E.; El Zowalaty, Ahmed E.; Badr, Mohamed M.; Abdelkader, Mohamed S. A.
RSC Advances 12 (15) (20229154-9162 doi
 
Secondary metabolites of Livistona decipiens as potential inhibitors of SARS-CoV-2
El-hawary, Seham S.; Ali, Taha F. S.; Abo El-Ela, Sara O.; Elwekeel, Ahlam; Abdelmohsen, Usama Ramadan; Owis, Asmaa I.
RSC Advances 12 (30) (202219505-19511 doi
 
Inhibition of MARK4 by serotonin is an attractive therapeutic approach to combat Alzheimer’s disease and neuroinflammation
Shamsi, Anas; Dasgupta, Debarati; Alhumaydhi, Fahad A.; Khan, Mohd Shahnawaz; Alsagaby, Suliman A.; Ab-dulmonem, Waleed Al; Hassan, Md Imtaiyaz; Yadav, Dharmendra Kumar
RSC Medicinal Chemistry (2022doi
 
Structure-Activity Relationships of Hydrophobic Alkyl Acrylamides as Tissue Transglutaminase Inhibitors
Rangaswamy, Alana; Navals, Pauline; Gates, Eric; Shad, Sammir; Watt, Sarah; Keillor, Jeffrey W.
RSC Medicinal Chemistry (2022doi
 
Novel benzimidazole-based pseudo-irreversible butyrylcholinesterase inhibitors with neuroprotective activity in an Alzheimer's disease mouse model
Spatz, Philipp; Zimmermann, Thomas; Steinmüller, Sophie; Hofmann, Julian; Maurice, Tangui; Decker, Michael
RSC Medicinal Chemistry (2022doi
 
Phthalate Monoesters Act Through Peroxisome Proliferator-Activated Receptors in the Mouse Ovary
Meling, Daryl D.; De La Torre, Kathy M.; Arango, Andres S.; Gonsioroski, Andressa; Deviney, Ashley R. K.; Neff, Alison M.; Laws, Mary J.; Warner, Genoa R.; Tajkhorshid, Emad; Flaws, Jodi A.
Reproductive Toxicology (2022doi
 
Design, synthesis, cytotoxic and enzyme inhibitory activities of 1,3,4-oxadiazole and 1,3,4-thiadiazine hybrids against non-small cell lung cancer
Abdelsalam Ouf, Abdelsalam Mohamed; Abdelrasheed Allam, Heba; Kamel, Marwa; Ragab, Fatma A.; Abdel-Aziz, Salah A.
Results in Chemistry 4 (2022100373 doi
 
Identification of new pyrazolyl piperidine molecules as factor Xa inhibitors: Design, synthesis, in silico, and biological evaluation
Rayani, Rahul H.; Soni, Jigar Y.; Parmar, Deepa R.; Kusurkar, Rakesh V.; Eissae, Ibrahim H.; Metwaly, Ahmed M.; Khalil, Ahmed; Zunjar, Vishwanath; Battula, Satyanarayana; Niazi, Sarfaraj
Results in Chemistry 4 (2022100355 doi
 
Identification of new pyrazolyl piperidine molecules as factor Xa inhibitors: Design, synthesis, in silico, and biological evaluation
Rayani, Rahul H.; Soni, Jigar Y.; Parmar, Deepa R.; Kusurkar, Rakesh V.; Eissae, Ibrahim H.; Metwaly, Ahmed M.; Khalil, Ahmed; Zunjar, Vishwanath; Battula, Satyanarayana; Niazi, Sarfaraj
Results in Chemistry 4 (2022100355 doi
 
Anti-proliferative and Apoptotic Activity Against an Acute Myeloid Leukemia Cell Line by Constituents from Ficus benghalensis
Hassan, Heba Ali; Allam, Ahmed E.; Alaaeldin, Rania; Mustafa, Muhamad; Mohyeldin, Reham H.; Shimizu, Kuniyoshi; Abdelwahab, Sayed F.; Desouky, Samar Y.; Mohamed, Khaled M.; Kamel, Mohamed S.
Revista Brasileira de Farmacognosia (2022doi
 
Design, Synthesis, Characterization, DFT Calculations, Molecular Docking Study, and Antimicrobial Activity of Hydrazones Bearing Pyrimidine and Sugar Moieties
Omar, A. Z.; El-Aleem, N. G. A.; Megid, S. M. A.; El-Bardan, A. A.
Russian Journal of Bioorganic Chemistry (2022doi
 
Novel Furochromone Derivatives of Potential Anticancer Activity Targeting EGFR Tyrosine Kinase. Synthesis and Molecular Docking Study
Fawzy, N. M.; Ahmed, K. M.; Abo-Salem, H. M.; Aly, M. S.
Russian Journal of Bioorganic Chemistry (2022doi
 
Di-2,4-dichlorobenzyltin Complexes: Synthesis, Crystal Structure, and Anticancer Activity
Zhou, Pengfei; Huang, Ping; Feng, Yunyun; Tan, Yuxing; Jiang, Wujiu
Russian Journal of General Chemistry 92 (6) (20221076-1084 doi
 
Classification models and SAR analysis on thromboxane A2 synthase inhibitors by machine learning methods
Ji, Y.; Li, R.; Tian, Y.; Chen, G.; Yan, A.
SAR and QSAR in Environmental Research 33 (6) (2022429-462 doi
 
Study for the binding affinity of thyroid hormone receptors based on machine learning algorithm
Li, N.; Cai, R.; Guan, R.; Wang, W.; Liu, W.; Zhao, C.
SAR and QSAR in Environmental Research (20221-20 doi
 
Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simulations
Jonniya, N. A.; Sk, M. F.; Roy, R.; Kar, P.
SAR and QSAR in Environmental Research (20221-25 doi
 
Discovery of SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection
Ge, Rui; Shen, Zuyuan; Yin, Jian; Chen, Wenhua; Zhang, Qi; An, Yulong; Tang, Dewei; Satz, Alexander L.; Su, Wenji; Kuai, Letian
SLAS Discovery (2022doi
 
In Silico Approaches to Develop Herbal Acaricides Against R. (Boophilus)Microplus And In Vitro Anti-Tick Activities of Selected Medicinal Plants
Malak, Nosheen; Niaz, Sadaf; Wadood, Abdul; Nasreen, Nasreen; Ali, Iftikhar; Iqbal, Javed; Swelum, Ayman A.; Ezzat ahmed, Ahmed; Alkahtani, Mohammed A.; Zając, Zbigniew; Khan, Adil
Saudi Journal of Biological Sciences (2022103302 doi
 
Identification of phytochemical inhibitors of SARS-CoV-2 protease 3CLpro from selected medicinal plants as per molecular docking, bond energies and amino acid binding energies
Samiullah; Munir, Bushra; Al-Sehmi, Abdullah G.; Muhammad, Shabbir; ul Haq, Ikram; Aziz, Abida; Ahmad, Bilal; Ghaffar, Abdul
Saudi Journal of Biological Sciences (2022doi
 
Integrated computational approaches to screen gene expression data to determine key genes and therapeutic targets for type-2 diabetes mellitus
Alhumaydhi, Fahad A.
Saudi Journal of Biological Sciences (2022doi
 
Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro
Bibi, Shabana; Saad Khan, Muhammad; Aly El-Kafrawy, Sherif; Alandijany, Thamir A.; Mohamed El-Daly, Mai; Yousafi, Qudsia; Fatima, Dua; Faizo, Arwa A.; Bajrai, Leena H.; Ibraheem Azhar, Esam
Saudi Pharmaceutical Journal (2022doi
 
Repurposing pantoprazole and haloperidol as efflux pump inhibitors in azole resistant clinical Candida albicans and non-albicans isolates
El-Ganiny, Amira M.; Kamel, Hend A.; Yossef, Nehal E.; Mansour, Basem; El-Baz, Ahmed M.
Saudi Pharmaceutical Journal (2022doi
 
Identification of phytochemical inhibitors of SARS-CoV-2 protease 3CL(pro) from selected medicinal plants as per molecular docking, bond energies and amino acid binding energies
Ullah, Sami; Munir, Bushra; Al-Sehemi, Abdullah G.; Muhammad, Shabbir; Haq, Ikram-Ul; Aziz, Abida; Ahmed, Bilal; Ghaffar, Abdul
Saudi journal of biological sciences 29 (6) (2022103274-103274 doi
 
A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins
Fryszkowska, Anna; An, Chihui; Alvizo, Oscar; Banerjee, Goutami; Canada Keith, A.; Cao, Yang; DeMong, Duane; Devine Paul, N.; Duan, Da; Elgart David, M.; Farasat, Iman; Gauthier Donald, R.; Guidry Erin, N.; Jia, Xiujuan; Kong, Jongrock; Kruse, Nikki; Lexa Katrina, W.; Makarov Alexey, A.; Mann Benjamin, F.; Milczek Erika, M.; Mitchell, Vesna; Nazor, Jovana; Neri, Claudia; Orr Robert, K.; Orth, Peter; Phillips Eric, M.; Riggins James, N.; Schafer Wes, A.; Silverman Steven, M.; Strulson Christopher, A.; Subramanian, Nandhitha; Voladri, Rama; Yang, Hao; Yang, Jie; Yi, Xiang; Zhang, Xiyun; Zhong, Wendy
Science 376 (6599) (20221321-1327 doi
 
The two-domain elevator-type mechanism of zinc-transporting ZIP proteins
Wiuf, Anders; Steffen Jonas, Hyld; Becares Eva, Ramos; Grønberg, Christina; Mahato Dhani, Ram; Rasmussen Søren, G. F.; Andersson, Magnus; Croll, Tristan; Gotfryd, Kamil; Gourdon, Pontus
Science Advances 8 (28) (2022eabn4331 doi
 
Structure-guided design enables development of a hyperpolarized molecular probe for the detection of aminopeptidase N activity in vivo
Saito, Yutaro; Yatabe, Hiroyuki; Tamura, Iori; Kondo, Yohei; Ishida, Ryo; Seki, Tomohiro; Hiraga, Keita; Eguchi, Akihiro; Takakusagi, Yoichi; Saito, Keisuke; Oshima, Nobu; Ishikita, Hiroshi; Yamamoto, Kazutoshi; Krishna Murali, C.; Sando, Shinsuke
Science Advances 8 (13) (2022eabj2667 doi
 
Toxic mechanism on phenanthrene-triggered cell apoptosis, genotoxicity, immunotoxicity and activity changes of immunity protein in Eisenia fetida: Combined analysis at cellular and molecular levels
He, Falin; Wan, Jingqiang; Chu, Shanshan; Li, Xiangxiang; Zong, Wansong; Liu, Rutao
Science of The Total Environment 819 (2022153167 doi
 
Identification of the hormetic dose-response and regulatory network of multiple metals co-exposure-related hypertension via integration of metallomics and adverse outcome pathways
Shi, Peng; Liu, Shengnan; Xia, Xinyu; Qian, Jili; Jing, Hongmei; Yuan, Jiamei; Zhao, Hanqing; Wang, Fei; Wang, Yue; Wang, Xue; Wang, Xuan; He, Miao; Xi, Shuhua
Science of The Total Environment 817 (2022153039 doi
 
Label-free electrochemical detection of genetic damage induced by the interaction of a novel potential aminoanthraquinone-derived antitumor agent with DNA modified electrode
Song, Kai-Xin; Chen, Dong; Liao, Zi-Yang; Yu, Xuan; Guo, Fei-Fei; Yu, Ri-Lei; Xu, Meng-Zhen; Xia, Ya-Mu; Gao, Wei-Wei
Sensors and Actuators B: Chemical 352 (2022131036 doi
 
Potential topoisomerases inhibitors from Asergillus terreus using virtual screening
Attia, Eman Zekry; Khalifa, Basma Ali; Shaban, Gehan M.; Amin, Mohamed N.; Akil, Lina; Khadra, Ibrahim; Karmalawy, Ahmed A. Al; Alnajjar, Radwan; Zaki, Marco Y. W.; Aly, Omar M.; El-Katatny, Mo'men H.; Abdelmohsen, Usama Ramadan
South African Journal of Botany 149 (2022632-645 doi
 
Fatty acid composition, acute toxicity and anti-inflammatory activity of the n-hexane extract from Ranunculus macrophyllus Desf. roots
Deghima, Amirouche; Righi, Nadjat; Daoud, Ismail; Ansorena, Diana; Astiasarán, Iciar; Bedjou, Fatiha
South African Journal of Botany 148 (2022315-325 doi
 
Botanical description, bioactivity guided isolation and in silico mode of action of anti-diabetic constituents of Pterocarpus dalbergioides flowers
Ahmed, Shaimaa R.; El-sherei, Moshera M.; Michel, Camilia G.; Musa, Arafa; Al-Sanea, Mohammad M.; Qasim, Sumera
South African Journal of Botany 147 (2022163-175 doi
 
Chemical profiling, antioxidant, enzyme inhibitory and in silico modeling of Rosmarinus officinalis L. and Artemisia herba alba Asso. essential oils from Algeria
Amina, Benabdallah; Soumeya, Betina; Salim, Bouchentouf; Mahieddine, Boumendjel; Sakina, Bechkri; Chawki, Bensouici; Francesca, Nicoli; Marzia, Vergine; Carmine, Negro; Luigi, De Bellis
South African Journal of Botany 147 (2022501-510 doi
 
In vitro and in silico inhibition of COX-2 and 5-LOX by beta-carboline alkaloids from the seeds of Peganum harmala L
Bar, Fatma M. Abdel; Sameti, Maryam; Foudah, Ahmed I.; Haque, Anzarul; Elsbaey, Marwa
South African Journal of Botany 147 (2022926-936 doi
 
Metabolomics of the secondary metabolites of Ammi visnaga L. roots (family Apiaceae) and evaluation of their biological potential
Ahmed, Shereen S. T.; Fahim, John Refaat; Youssif, Khayrya A.; AboulMagd, Asmaa M.; Amin, Mohamed N.; Abdelmohsen, Usama Ramadan; Hamed, Ashraf Nageeb Elsayed
South African Journal of Botany (2022doi
 
Discovering the chemical profile, antimicrobial and antibiofilm potentials of the endophytic fungus Penicillium chrysogenum isolated from Artemisia judaica L. assisted with docking studies
Attia, Eman Zekry; Khalifa, Basma Ali; Shaban, Gehan M.; Abdelraheem, Wedad M.; Mustafa, Muhamad; Abdelmohsen, Usama Ramadan; El-Katatny, Mo'men H.
South African Journal of Botany (2022doi
 
Isolation of cytotoxic active compounds from Reichardia tingitana with investigation of apoptosis mechanistic induction: In silico, in vitro, and SAR studies
Zaki, Ahmed A.; Al‐Karmalawy, Ahmed A.; Khodir, Ahmed E.; El-Amier, Yasser A.; Ashour, Ahmed
South African Journal of Botany 144 (2022115-123 doi
 
Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes
El-Shwiniy, Walaa H.; El-Desoky, Sameh I.; Alrabie, Ali; Abd El-wahaab, Badr
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 279 (2022121400 doi
 
Study on the interaction between nimodipine and five proteinases and the effects of naringin and vitamin C on these interactions by spectroscopic and molecular docking methods
Meng, Xianxin; Nan, Guanjun; Li, Yunzhe; Du, Yan; Zhao, Hongwen; Zheng, Hongxia; Li, Wanlu; Liu, Henglin; Li, Yiping; Yang, Guangde
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 272 (2022120982 doi
 
Computational design for eco-friendly visible spectrophotometric platform used for the assay of the antiviral agent in pharmaceutical dosage form
Elsonbaty, Ahmed; Madkour, Ahmed W.; Abdel-Raoof, Ahmed M.; Abdel-Monem, Ahmed H.; El-Attar, Abdul-Aziz M. M.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 271 (2022120897 doi
 
Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies
H. J. Al-Qaisi, Zyad; Al-Garawi, Zahraa S.; Jasim M. Al-Karawi, Ahmed; Jasim Hammood, Ali; Mosaad Abdallah, Abanoub; Clegg, William; Mohamed, Gehad G.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2022120971 doi
 
Design, synthesis, antiproliferative activity, estrogen receptors binding affinity of C-3 pregnenolone-dihydropyrimidine derivatives for the treatment of breast cancer
Alyami, Bandar A.; Ejaz, Iqra; Mahnashi, Mater H.; Alqahtani, Yahya S.; Alqarni, Ali O.; Saeed Jan, Muhammad; Sadiq, Abdul; Rashid, Umer
Steroids 185 (2022109059 doi
 
Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational investigations
Ejaz, Syeda Abida; Alsfouk, Aisha A.; Batiha, Gaber El-Saber; Aborode, Abdullahi Tunde; Ejaz, Syeda Rabia; Umar, Haruna Isiyaku; Aziz, Mubashir; Saeed, Amna; Mahmood, Hafiz Mohammad Kashif; Fayyaz, Ammara
Structural Chemistry (2022doi
 
Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins
Daneshamouz, Sana; Saadati, Shaghayegh; Abdelrasoul, Amira
Structural Chemistry (2022doi
 
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations
Senhaji, Souad; Lamchouri, Fatima; Akabli, Taoufik; Toufik, Hamid
Structural Chemistry (2022doi
 
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
Belkadi, Ahlem; Kenouche, Samir; Melkemi, Nadjib; Daoud, Ismail; Djebaili, Rachida
Structural Chemistry (2022doi
 
The GTP responsiveness of PI5P4Kβ evolved from a compromised trade-off between activity and specificity
Takeuchi, Koh; Ikeda, Yoshiki; Senda, Miki; Harada, Ayaka; Okuwaki, Koji; Fukuzawa, Kaori; Nakagawa, So; Yu, Hong Yang; Nagase, Lisa; Imai, Misaki; Sasaki, Mika; Lo, Yu-Hua; Ito, Doshun; Osaka, Natsuki; Fujii, Yuki; Sasaki, Atsuo T.; Senda, Toshiya
Structure (2022doi
 
Impact of Molecular Symmetry/Asymmetry on Insulin-Sensitizing Treatments for Type 2 Diabetes
Filisola-Villaseñor, Jessica G.; Aranda-Barradas, María E.; Miranda-Castro, Susana P.; Mendieta-Wejebe, Jessica E.; Valdez Guerrero, Amaranta S.; Guillen Castro, Selene A.; Martínez Castillo, Macario; Tamay-Cach, Feliciano; Álvarez-Almazán, Samuel
Symmetry 14 (6) (2022doi
 
A screen printed methodology optimized by molecular dynamics simulation and Lean Six Sigma for the determination of xylometazoline in the presence of benzalkonium chloride in nasal drops
Elgazzar, Elsayed; Attala, Khaled; Abdel-Atty, Shimaa; Abdel-Raoof, Ahmed M.
Talanta 242 (2022123321 doi
 
Contrasting solution-state properties within a family of amyloid-binding molecular tools
Le, Anh-Vy; Xu, Muyun; Yang, Tianyi; Barrows, Luke; Fontaine, Devon F. A.; Huo, Shuanghong; Jakobsche, Charles E.
Tetrahedron (2022132817 doi
 
Ochrocephalamines E and F, two new alkaloids from Oxytropis ochrocephala bung
Xue, Zhan; Zhang, Ya-Kun; Yi, Ping; Yang, Fu-Mei; Huo, Xiao-Min; Wang, Ting-Ting; Zhang, Hong-Yan; Zhao, Bao-Yu; Zeng, Yan-Rong; Wang, Yue-Hu; Tan, Cheng-Jian
Tetrahedron Letters (2022153943 doi
 
Grid Inhomogeneous Solvation Theory for Cross-Solvation in Rigid Solvents
Waibl, Franz; Kraml, Johannes; Hoerschinger, Valentin J.; Hofer, Florian; Kamenik, Anna S.; Fernández-Quintero, Monica; Liedl, Klaus R.
The Journal of Chemical Physics (2022doi
 
Molecular and Structural Basis of Receptor Binding and Signaling of a Fish Type I IFN with Three Disulfide Bonds
Chen, Jingjie; Guan, Yanyun; Guan, Hongxin; Mu, Yinnan; Ding, Yang; Zou, Jun; Ouyang, Songying; Chen, Xinhua
The Journal of Immunology (2022ji2200202 doi
 
Copper-Catalyzed Oxidative [3 + 2]-Annulation of Quinoxalin-2(1H)-one with Oxime Esters toward Functionalized Pyrazolo[1,5-a]quinoxalin-4(5H)-ones as Opioid Receptor Modulators
Yadav, Anamika; Yadav, Anubhav; Tripathi, Shashank; Dewaker, Varun; Kant, Ruchir; Yadav, Prem Narayan; Srivastava, Ajay Kumar
The Journal of Organic Chemistry (2022doi
 
Physical Chemistry of a Single tRNA-Modified Nucleoside Regulates Decoding of the Synonymous Lysine Wobble Codon and Affects Type 2 Diabetes
Vangaveti, Sweta; Ranganathan, Srivathsan V.; Agris, Paul F.
The Journal of Physical Chemistry B (2022doi
 
Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers
Bejagam, Karteek K.; Lalonde, Jessica; Iverson, Carl N.; Marrone, Babetta L.; Pilania, Ghanshyam
The Journal of Physical Chemistry B (2022doi
 
Small-molecule profiling for steroid receptor activity using a universal steroid receptor reporter assay
Eerlings, Roy; Barbakadze, Nana; Nguyen, Tien; Nadaraia, Nanuli; Smeets, Elien; Moris, Lisa; Handle, Florian; El Kharraz, Sarah; Devlies, Wout; Voet, Arnout; Dehaen, Wim; Claessens, Frank; Helsen, Christine
The Journal of Steroid Biochemistry and Molecular Biology 217 (2022106043 doi
 
Molecular Modeling, Mutational Analysis and Steroid Specificity of the Ligand Binding Pocket of mPRα ( PAQR7): Shared Ligand Binding With AdipoR1 and its Structural Basis
Kelder, Jan; Pang, Yefei; Dong, Jing; Schaftenaar, Gijs; Thomas, Peter
The Journal of Steroid Biochemistry and Molecular Biology (2022106082 doi
 
Evans blue-modified radiolabeled fibroblast activation protein inhibitor as long-acting cancer therapeutics
Wen, Xuejun; Xu, Pengfei; Shi, Mengqi; Liu, Jia; Zeng, Xinying; Zhang, Yiren; Shi, Changrong; Li, Jingchao; Guo, Zhide; Zhang, Xianzhong; Khong, Pek-Lan; Chen, Xiaoyuan
Theranostics 12 (1) (2022422-433 doi
 
Radioiodination of zearalenone and determination of Lactobacillus plantarum effect of on zearalenone organ distribution: In silico study and preclinical evaluation
Sanad, M. H.; Farag, A. B.; Bassem, Sabry A.; Marzook, F. A.
Toxicology Reports (2022doi
 
The position of the nitro group affects the mutagenicity of nitroarenes
Ohno, Akiko; Okiyama, Yoshio; Hirose, Akihiko; Fukuhara, Kiyoshi
Toxicology and Applied Pharmacology (2022115974 doi
 
Orthogonal assay for validation of Tox21 PPARγ data and applicability to in silico prediction model
Song, Woo-Seon; Koh, Dong-Hee; Kim, Eun-Young
Toxicology in Vitro 84 (2022105445 doi
 
Sapovaccarin-S1 and -S2, Two Type I RIP Isoforms from the Seeds of Saponaria vaccaria L
Schlaak, Louisa; Weise, Christoph; Kuropka, Benno; Weng, Alexander
Toxins 14 (7) (2022doi
 
Insight into the Molecular Mechanism for the Discrepant Inhibition of Microcystins (MCLR, LA, LF, LW, LY) on Protein Phosphatase 2A
Xu, Yixue; Cui, Jiyuan; Yu, Huiqun; Zong, Wansong
Toxins 14 (6) (2022doi
 
Recent trends in pharmaceutical analysis to foster modern drug discovery by comparative in-silico profiling of drugs and related substances
Ganorkar, Saurabh B.; Heyden, Yvan Vander
TrAC Trends in Analytical Chemistry (2022116747 doi
 
Elimination of Fusarium mycotoxin deoxynivalenol (DON) via microbial and enzymatic strategies: Current status and future perspectives
Tian, Ye; Zhang, Dachuan; Cai, Pengli; Lin, Huikang; Ying, Hao; Hu, Qian-Nan; Wu, Aibo
Trends in Food Science & Technology (2022doi
 
Rapid detection of tyrosinase in shrimp by polyacid-based electrochemical sensors
Chen, Xiao-Wen; Chen, Yu-Shan; Ding, Xiao-Mei; Wang, Li; Liu, Jing; Wang, Rui-Fang
Tungsten (2022doi
 
Investigation of anti-cholinesterase and anti-amyloidogenic activities of β-lactam antibiotics
Özer, Eda Özturan; Mirza, Hasan Cenk; Tan, Oya Ünsal; Türkoğlu, Suna
Turkish Journal of Biochemistry (2022doi
 
Flavonoids as potential agents for development of multi-target drugs for covid-19 treatment: An in silico study
Hang, Nguyen Thu; Van Phuong, Nguyen
Vietnam Journal of Chemistry 60 (3) (2022281-296 doi
 
Upregulation of viral RNA polymerase activity promotes adaptation of SSPE virus to neuronal cells
Sakamoto, Kento; Satoh, Yuto; Takahashi, Ken-ichi; Wakimoto, Hiroshi; Kitagawa, Yoshinori; Gotoh, Bin; Ayata, Minoru; Itoh, Masae
Virology (2022doi
 
Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease
El-Ashrey, Mohamed K.; Bakr, Riham O.; Fayed, Marwa A. A.; Refaey, Rana H.; Nissan, Yassin M.
Virology 570 (202218-28 doi
 
Unique Mode of Antiviral Action of a Marine Alkaloid against Ebola Virus and SARS-CoV-2
Izumida, Mai; Kotani, Osamu; Hayashi, Hideki; Smith, Chris; Fukuda, Tsutomu; Suga, Koushirou; Iwao, Masatomo; Ishibashi, Fumito; Sato, Hironori; Kubo, Yoshinao
Viruses 14 (4) (2022doi
 
Hippo(crates): An integrated atlas for natural product exploration through a state‑of‑the art pipeline in chemoinformatics
Papageorgiou, Louis; Andreou, Athena; Christoforides, Elias; Bethanis, Kostas; Vlachakis, Dimitrios; Thireou, Trias; Eliopoulos, Elias
World Acad Sci J 4 (1) (20221 doi
 
Metabolism of the antipsychotic drug olanzapine by CYP3A43
Zhao, Jie; Machalz, David; Liu, Sijie; Wolf, Clemens Alexander; Wolber, Gerhard; Parr, Maria Kristina; Bureik, Matthias
Xenobiotica (20221-29 doi
 
Oxidation of 3´-methoxyflavone, 4´-methoxyflavone, and 3´,4´-dimethoxyflavone and their derivatives having 5,7-dihydroxyl moieties by human cytochromes P450 1B1 and 2A13
Shimada, Tsutomu; Nagayoshi, Haruna; Murayama, Norie; Sawai, Atsuki; Kim, Vitchan; Kim, Donghak; Yamazaki, Hiroshi; Guengerich, F. Peter; Takenaka, Shigeo
Xenobiotica (20221-41 doi
 
In-silico elucidation reveals potential phytochemicals against angiotensin-converting enzyme 2 (ACE-2) receptor to fight coronavirus disease 2019 (COVID-19)
Khalid, Hina; Khalid, Sana; Sufyan, Muhammad; Ashfaq, Usman Ali
Zeitschrift für Naturforschung C (2022doi
 
Polyoxometalates as Potential Next-Generation Metallodrugs in the melanogenesis inhibitor
Chen, Xiangsong; Shuai, Die; Han, Yang; Luo, Dan; Wang, Li; Chen, Bingnian
Zeitschrift für anorganische und allgemeine Chemie n/a (n/a) (2022doi
 
Development of QSAR models for in silico screening of antibody solubility
Han, Xuan; Shih, James; Lin, Yuhao; Chai, Qing; Cramer, Steven M.
mAbs 14 (1) (20222062807 doi
 
Physiologically Based Modeling to Predict Monoclonal Antibody Pharmacokinetics in Humans from in vitro Physiochemical Properties
Hu, Shihao; Datta-Mannan, Amita; D’Argenio, David Z.
mAbs 14 (1) (20222056944 doi
 
An adapted consensus protein design strategy for identifying globally optimal biotherapeutics
Liu, Yanyun; Tsang, Kenny; Mays, Michelle; Hansen, Gale; Chiecko, Jeffrey; Crames, Maureen; Wei, Yangjie; Zhou, Weijie; Fredrick, Chase; Hu, James; Liu, Dongmei; Gebhard, Douglas; Huang, Zhong-Fu; Datar, Akshita; Kronkaitis, Anthony; Gueneva-Boucheva, Kristina; Seeliger, Daniel; Han, Fei; Sen, Saurabh; Kasturirangan, Srinath; Scheer, Justin M.; Nixon, Andrew E.; Panavas, Tadas; Marlow, Michael S.; Kumar, Sandeep
mAbs 14 (1) (20222073632 doi
 
Beyond bispecificity: Controlled Fab arm exchange for the generation of antibodies with multiple specificities
Yanakieva, Desislava; Pekar, Lukas; Evers, Andreas; Fleischer, Markus; Keller, Stephan; Mueller-Pompalla, Dirk; Toleikis, Lars; Kolmar, Harald; Zielonka, Stefan; Krah, Simon
mAbs 14 (1) (20222018960 doi
 
The FDA-Approved Drug Cobicistat Synergizes with Remdesivir To Inhibit SARS-CoV-2 Replication In Vitro and Decreases Viral Titers and Disease Progression in Syrian Hamsters
Shytaj Iart, Luca; Fares, Mohamed; Gallucci, Lara; Lucic, Bojana; Tolba Mahmoud, M.; Zimmermann, Liv; Adler Julia, M.; Xing, Na; Bushe, Judith; Gruber Achim, D.; Ambiel, Ina; Taha Ayoub, Ahmed; Cortese, Mirko; Neufeldt Christopher, J.; Stolp, Bettina; Sobhy Mohamed, Hossam; Fathy, Moustafa; Zhao, Min; Laketa, Vibor; Diaz Ricardo, Sobhie; Sutton Richard, E.; Chlanda, Petr; Boulant, Steeve; Bartenschlager, Ralf; Stanifer Megan, L.; Fackler Oliver, T.; Trimpert, Jakob; Savarino, Andrea; Lusic, Marina; Chatterjee, Arnab; Kaufmann Stefan, H. E.
mBio 0 (0) (2022e03705-21 doi
 
Bacterial Indole as a Multifunctional Regulator of Klebsiella oxytoca Complex Enterotoxicity
Ledala, Nagender; Malik, Mishika; Rezaul, Karim; Paveglio, Sara; Provatas, Anthony; Kiel, Aaron; Caimano, Melissa; Zhou, Yanjiao; Lindgren, Jonathan; Krasulova, Kristyna; Illes, Peter; Dvořák, Zdeněk; Kortagere, Sandhya; Kienesberger, Sabine; Cosic, Amar; Pöltl, Lisa; Zechner Ellen, L.; Ghosh, Subho; Mani, Sridhar; Radolf Justin, D.; Matson Adam, P.; Ballard Jimmy, D.
mBio 0 (0) (2022e03752-21 doi
 
STAT3 inhibition suppresses adaptive survival of ALK-rearranged lung cancer cells through transcriptional modulation of apoptosis
Yanagimura, Naohiro; Takeuchi, Shinji; Fukuda, Koji; Arai, Sachiko; Tanimoto, Azusa; Nishiyama, Akihiro; Ogo, Naohisa; Takahashi, Hiroyuki; Asai, Akira; Watanabe, Satoshi; Kikuchi, Toshiaki; Yano, Seiji
npj Precision Oncology 6 (1) (202211 doi
 
Pharmaceutics Informatics: Bio/Chemoinformatics in Drug Delivery
Saharan, Vikas Anand; Hathout, Rania M.; Metwally, Abdelkader A.
Computer Aided Pharmaceutics and Drug Delivery: An Application Guide for Students and Researchers of Pharmaceutical Sciences Springer Nature Singapore (2022705-724 doi
 
Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases
Heifetz, Alexander; Muller, Christophe; Rabal, Obdulia; Diaz Gonzalez, Constantino
Artificial Intelligence in Drug Design Springer US (2022383-407 doi
 
Artificial Intelligence in Drug Safety and Metabolism
Heifetz, Alexander; Smith, Graham F.
Artificial Intelligence in Drug Design Springer US (2022483-501 doi
 
Machine Learning for In Silico ADMETIn silico ADMETPrediction
Heifetz, Alexander; Jia, Lei; Gao, Hua
Artificial Intelligence in Drug Design Springer US (2022447-460 doi
 
NMR Spectroscopy for Studying Peptide Conformations and Cell Permeability
Adaligil, Emel; Fairbrother, Wayne J.
Approaching the Next Inflection in Peptide Therapeutics: Attaining Cell Permeability and Oral Bioavailability 1417 American Chemical Society (2022155-177 doi
 
28
Kose, Utku; Gupta, Deepak; de Albuquerque, Victor Hugo C.; Khanna, Ashish; Oluwaseun, Alakanse Suleiman; Yinka, Joel Ireoluwa; Ambrose, George Oche; Olamide, Adigun Temidayo; Adenike, Sulaiman Faoziyat; Nkechinyere, Ohanaka Judith; Mukhtar, Idris; Abiodun, Yekeen Abeeb; Durojaye, Olarewaju Ayodeji
Data Science for COVID-19 Academic Press (2022547-575 doi
 
Structure-Based Drug Discovery of IRE1 Modulators
Pérez-Torrado, Roberto; Pelizzari Raymundo, Diana; Eriksson, Leif A.; Chevet, Eric; Guillory, Xavier
The Unfolded Protein Response: Methods and Protocols Springer US (2022293-315 doi
 
Chapter 17
Singh, Dev Bukhsh; Pathak, Rajesh Kumar; Tyagi, Rashmi; Singh, Amisha; Chaudhary, Kamal Kumar; Yadav, Manoj Kumar
Bioinformatics Academic Press (2022269-289 doi
 
The Revelation and Therapeutic Role of Medicinal Phytochemicals in the Treatment of Cancer: A Brief Review
Raza, Khalid; Fareed, Muhammad Mazhar; Ali, Muhammad Mohsin
Computational Intelligence in Oncology: Applications in Diagnosis, Prognosis and Therapeutics of Cancers Springer Singapore (2022335-347 doi
 
Chapter 14
Tekade, Rakesh Kumar; Rajpoot, Kuldeep; Desai, Nimeet; Koppisetti, HariPriya; Tekade, Muktika; Sharma, Mukesh Chandra; Behera, Santosh Kumar; Tekade, Rakesh Kumar
Pharmacokinetics and Toxicokinetic Considerations 2 Academic Press (2022357-383 doi
 
CHAPTER 1 In Silico Approaches for Drug Repurposing for SARS-CoV-2 Infection
Kulkarni, Sudhir A.; Ingale, Kundan
The Coronavirus Pandemic and the Future: Virology, Epidemiology, Translational Toxicology and Therapeutics, Volume 2 2 The Royal Society of Chemistry (20221-80 doi
 
History and Present Scenario of Computers in Pharmaceutical Research and Development
Saharan, Vikas Anand; Saharan, Vikas Anand; Banerjee, Surojit; Penuli, Swati; Dobhal, Swati
Computer Aided Pharmaceutics and Drug Delivery: An Application Guide for Students and Researchers of Pharmaceutical Sciences Springer Nature Singapore (20221-38 doi