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10.1002/2211-5463.12875 http://scihub22266oqcxt.onion/10.1002/2211-5463.12875 32374074!7262888!32374074     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       FEBS+Open+Bio 2020 ; 10 (6): 995-1004 Nephropedia Template TP {{tp|p=32374074|t=2020. Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease |pdf=|usr=}}{{32374074}} gab.com Text Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease JO: FEBS Open Bio http://www.kidney.de/pget.php?&tw=1&pmid=32374074 #FOAvip A novel coronavirus [severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), or 2019 novel coronavirus] has been identified as the pathogen of coronavirus disease 2019. The main protease (M(pro) , also called 3-chymotrypsin-like protease) of SARS-CoV-2 is a potential target for treatment of COVID-19. A M(pro) homodimer structure suitable for docking simulations was prepared using a crystal structure (PDB ID: 6Y2G; resolution 2.20 A). Structural refinement was performed in the presence of peptidomimetic alpha-ketoamide inhibitors, which were previously disconnected from each Cys145 of the M(pro) homodimer, and energy calculations were performed. Structure-based virtual screenings were performed using the ChEMBL database. Through a total of 1 485 144 screenings, 64 potential drugs (11 approved, 14 clinical, and 39 preclinical drugs) were predicted to show high binding affinity with M(pro) . Additional docking simulations for predicted compounds with high binding affinity with M(pro) suggested that 28 bioactive compounds may have potential as effective anti-SARS-CoV-2 drug candidates. The procedure used in this study is a possible strategy for discovering anti-SARS-CoV-2 drugs from drug libraries that may significantly shorten the clinical development period with regard to drug repositioning. Twit Text FOAVip Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease ????FEBS Open Bio http://www.kidney.de/pget.php?&tw=1&pmid=32374074 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32374074 #FOAvip English Wikipedia <ref>{{Cite pmid|32374074}}</ref> Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease #MMPMID32374074 Tsuji M FEBS Open Bio 2020[Jun]; 10 (6): 995-1004 PMID32374074show ga A novel coronavirus [severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), or 2019 novel coronavirus] has been identified as the pathogen of coronavirus disease 2019. The main protease (M(pro) , also called 3-chymotrypsin-like protease) of SARS-CoV-2 is a potential target for treatment of COVID-19. A M(pro) homodimer structure suitable for docking simulations was prepared using a crystal structure (PDB ID: 6Y2G; resolution 2.20 A). Structural refinement was performed in the presence of peptidomimetic alpha-ketoamide inhibitors, which were previously disconnected from each Cys145 of the M(pro) homodimer, and energy calculations were performed. Structure-based virtual screenings were performed using the ChEMBL database. Through a total of 1 485 144 screenings, 64 potential drugs (11 approved, 14 clinical, and 39 preclinical drugs) were predicted to show high binding affinity with M(pro) . Additional docking simulations for predicted compounds with high binding affinity with M(pro) suggested that 28 bioactive compounds may have potential as effective anti-SARS-CoV-2 drug candidates. The procedure used in this study is a possible strategy for discovering anti-SARS-CoV-2 drugs from drug libraries that may significantly shorten the clinical development period with regard to drug repositioning. |Betacoronavirus/drug effects/*enzymology[MESH] |COVID-19[MESH] |Catalytic Domain[MESH] |Chymases/antagonists & inhibitors/chemistry/*metabolism[MESH] |Coronavirus Infections/drug therapy/*metabolism/virology[MESH] |Crystallization[MESH] |Databases, Chemical[MESH] |Drug Discovery/*methods[MESH] |Drug Repositioning/*methods[MESH] |Humans[MESH] |Models, Molecular[MESH] |Molecular Docking Simulation[MESH] |Pandemics[MESH] |Pharmaceutical Preparations/chemistry/*metabolism[MESH] |Pneumonia, Viral/drug therapy/*metabolism/virology[MESH] |SARS-CoV-2[MESH] |Serine Proteinase Inhibitors/chemistry/*metabolism[MESH]Potential anti-SARS-CoV-2 drug candidates identified through virtual s(epmc).pdf DeepDyve Pubget Overpricing