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10.1080/07391102.2021.1967786 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1967786 34424151!ä!34424151 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (22): 12088-12099 Nephropedia Template TP {{tp|p=34424151|t=2022. Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease |pdf=|usr=}}{{34424151}} gab.com Text Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34424151 #FOAvip Global health care emergency caused by a new coronavirus (severe acute respiratory syndrome coronavirus 2 or SARS-CoV-2) demands urgent need to repurpose the approved pharmaceutical drugs. Main protease, M(pro) of SARS-CoV-2 draws significant attention as a drug target. Herein, we have screened FDA approved organosulfur drugs (till 2016) and our laboratory synthesized organosulfur and organoselenium compounds (L1-L306) against M(pro)-apo using docking followed by classical MD simulations. Additionally, a series of compounds (L307-L364) were chosen from previous experimental studies, which were reported to exhibit inhibitory potentials towards M(pro). We found several organosulfur drugs, particularly Venetoclax (FDA approved organosulfur drug for Leukemia) to be a high-affinity binders to the M(pro) of SARS-CoV-2. The results reveal that organosulfur compounds including Venetoclax preferentially bind (non-covalently) to the non-catalytic pocket of the protein located in the dimer interface. We found that the ligand binding is primarily favoured by ligand-protein van der Waals interaction and penalized by desolvation effect. Interestingly, Venetoclax binding alters the local flexibility of M(pro) and exerts pronounced effect in the C-terminal as well as two loop regions (Loop-A and Loop-B) that play important roles in catalysis. These findings highlighted the importance of drug repurposing and explored the non-catalytic pockets of M(pro) in combating COVID-19 infection in addition to the importance of catalytic binding pocket of the protein.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34424151 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34424151 #FOAvip English Wikipedia <ref>{{Cite pmid|34424151}}</ref> Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease #MMPMID34424151 Ghosh S; Bhattacherjee D; Satpati P; Bhabak KP J Biomol Struct Dyn 2022[]; 40 (22): 12088-12099 PMID34424151show ga Global health care emergency caused by a new coronavirus (severe acute respiratory syndrome coronavirus 2 or SARS-CoV-2) demands urgent need to repurpose the approved pharmaceutical drugs. Main protease, M(pro) of SARS-CoV-2 draws significant attention as a drug target. Herein, we have screened FDA approved organosulfur drugs (till 2016) and our laboratory synthesized organosulfur and organoselenium compounds (L1-L306) against M(pro)-apo using docking followed by classical MD simulations. Additionally, a series of compounds (L307-L364) were chosen from previous experimental studies, which were reported to exhibit inhibitory potentials towards M(pro). We found several organosulfur drugs, particularly Venetoclax (FDA approved organosulfur drug for Leukemia) to be a high-affinity binders to the M(pro) of SARS-CoV-2. The results reveal that organosulfur compounds including Venetoclax preferentially bind (non-covalently) to the non-catalytic pocket of the protein located in the dimer interface. We found that the ligand binding is primarily favoured by ligand-protein van der Waals interaction and penalized by desolvation effect. Interestingly, Venetoclax binding alters the local flexibility of M(pro) and exerts pronounced effect in the C-terminal as well as two loop regions (Loop-A and Loop-B) that play important roles in catalysis. These findings highlighted the importance of drug repurposing and explored the non-catalytic pockets of M(pro) in combating COVID-19 infection in addition to the importance of catalytic binding pocket of the protein.Communicated by Ramaswamy H. Sarma. |*COVID-19[MESH] |Antiviral Agents/pharmacology[MESH] |Humans[MESH] |Ligands[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/pharmacology[MESH]Venetoclax: a promising repurposed drug against SARS-CoV-2 main protea(epmc).pdf DeepDyve Pubget Overpricing