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10.1080/07391102.2020.1842807 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1842807 33150855!7651494!33150855     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33150855&cmd=llinks): Failed to open stream: HTTP request failed! 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SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs |pdf=|usr=}}{{33150855}} gab.com Text SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33150855 #FOAvip Recent outbreak of COVID-19 pandemic caused by severe acute respiratory syndrome-Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral main 3-chymotrypsin-like cysteine protease (M(pro)), known to control coronavirus replication and essential for viral life cycle, has been established as an essential drug discovery target for SARS-CoV-2. Herein, we employed computationally screening of Druglib database containing FDA approved drugs against active pocket of SARS-CoV-2 M(pro) using MTiopen screen web server, yields a total of 1051 FDA approved drugs with docking energy >-7 kcal/mol. The top 10 screened potential compounds against SARS-CoV-2 M(pro) were then studied by re-docking, binding affinity, intermolecular interaction, and complex stability via 100 ns all atoms molecular dynamics (MD) simulation followed by post-simulation analysis, including end point binding free energy, essential dynamics, and residual correlation analysis against native crystal structure ligand N3 inhibitor. Based on comparative molecular simulation and interaction profiling of the screened drugs with SARS-CoV-2 M(pro) revealed R428 (-10.5 kcal/mol), Teniposide (-9.8 kcal/mol), VS-5584 (-9.4 kcal/mol), and Setileuton (-8.5 kcal/mol) with stronger stability and affinity than other drugs and N3 inhibitor; and hence, these drugs are advocated for further validation using in vitro enzyme inhibition and in vivo studies against SARS-CoV-2 infection.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33150855 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33150855 #FOAvip English Wikipedia <ref>{{Cite pmid|33150855}}</ref> SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs #MMPMID33150855 Bharadwaj S; Azhar EI; Kamal MA; Bajrai LH; Dubey A; Jha K; Yadava U; Kang SG; Dwivedi VD J Biomol Struct Dyn 2022[Apr]; 40 (6): 2769-2784 PMID33150855show ga Recent outbreak of COVID-19 pandemic caused by severe acute respiratory syndrome-Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral main 3-chymotrypsin-like cysteine protease (M(pro)), known to control coronavirus replication and essential for viral life cycle, has been established as an essential drug discovery target for SARS-CoV-2. Herein, we employed computationally screening of Druglib database containing FDA approved drugs against active pocket of SARS-CoV-2 M(pro) using MTiopen screen web server, yields a total of 1051 FDA approved drugs with docking energy >-7 kcal/mol. The top 10 screened potential compounds against SARS-CoV-2 M(pro) were then studied by re-docking, binding affinity, intermolecular interaction, and complex stability via 100 ns all atoms molecular dynamics (MD) simulation followed by post-simulation analysis, including end point binding free energy, essential dynamics, and residual correlation analysis against native crystal structure ligand N3 inhibitor. Based on comparative molecular simulation and interaction profiling of the screened drugs with SARS-CoV-2 M(pro) revealed R428 (-10.5 kcal/mol), Teniposide (-9.8 kcal/mol), VS-5584 (-9.4 kcal/mol), and Setileuton (-8.5 kcal/mol) with stronger stability and affinity than other drugs and N3 inhibitor; and hence, these drugs are advocated for further validation using in vitro enzyme inhibition and in vivo studies against SARS-CoV-2 infection.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*SARS-CoV-2[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH]SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro)(epmc).pdf DeepDyve Pubget Overpricing