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10.1016/j.bioorg.2021.104862 http://scihub22266oqcxt.onion/10.1016/j.bioorg.2021.104862 33862474!8007184!33862474     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Bioorg+Chem 2021 ; 111 (ä): 104862 Nephropedia Template TP {{tp|p=33862474|t=2021. Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay |pdf=|usr=}}{{33862474}} gab.com Text Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay JO: Bioorg Chem http://www.kidney.de/pget.php?&tw=1&pmid=33862474 #FOAvip For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In this study, we focus on the main protease enzyme of SARS-CoV-2, 3CL(pro), which is critical for viral replication. We employ explicit solvent molecular dynamics simulations of about 150 compounds docked into 3CL(pro)'s binding site and that had emerged as good main protease ligands from our previous in silico screening of over 1.2 million compounds. By incoporating protein dynamics and applying a range of structural descriptors, such as the ability to form specific contacts with the catalytic dyad residues of 3CL(pro) and the structural fluctuations of the ligands in the binding site, we are able to further refine our compound selection. Fourteen compounds including estradiol shown to be the most promising based on our calculations were procured and screened against recombinant 3CL(pro) in a fluorescence assay. Eight of these compounds have significant activity in inhibiting the SARS-CoV-2 main protease. Among these are corilagin, a gallotannin, and lurasidone, an antipsychotic drug, which emerged as the most promising natural product and drug, respectively, and might thus be candidates for drug repurposing for the treatment of COVID-19. In addition, we also tested the inhibitory activity of testosterone, and our results reveal testosterone as possessing moderate inhibitory potency against the 3CL(pro) enzyme, which may thus provide an explanation why older men are more severely affected by COVID-19. Twit Text FOAVip Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay ????Bioorg Chem http://www.kidney.de/pget.php?&tw=1&pmid=33862474 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33862474 #FOAvip English Wikipedia <ref>{{Cite pmid|33862474}}</ref> Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay #MMPMID33862474 Loschwitz J; Jackering A; Keutmann M; Olagunju M; Eberle RJ; Coronado MA; Olubiyi OO; Strodel B Bioorg Chem 2021[Jun]; 111 (ä): 104862 PMID33862474show ga For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In this study, we focus on the main protease enzyme of SARS-CoV-2, 3CL(pro), which is critical for viral replication. We employ explicit solvent molecular dynamics simulations of about 150 compounds docked into 3CL(pro)'s binding site and that had emerged as good main protease ligands from our previous in silico screening of over 1.2 million compounds. By incoporating protein dynamics and applying a range of structural descriptors, such as the ability to form specific contacts with the catalytic dyad residues of 3CL(pro) and the structural fluctuations of the ligands in the binding site, we are able to further refine our compound selection. Fourteen compounds including estradiol shown to be the most promising based on our calculations were procured and screened against recombinant 3CL(pro) in a fluorescence assay. Eight of these compounds have significant activity in inhibiting the SARS-CoV-2 main protease. Among these are corilagin, a gallotannin, and lurasidone, an antipsychotic drug, which emerged as the most promising natural product and drug, respectively, and might thus be candidates for drug repurposing for the treatment of COVID-19. In addition, we also tested the inhibitory activity of testosterone, and our results reveal testosterone as possessing moderate inhibitory potency against the 3CL(pro) enzyme, which may thus provide an explanation why older men are more severely affected by COVID-19. |Antiviral Agents/metabolism[MESH] |Binding Sites[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors/metabolism[MESH] |Enzyme Assays[MESH] |Ligands[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/*metabolism[MESH] |Protein Binding[MESH] |SARS-CoV-2/*enzymology[MESH]Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified (epmc).pdf DeepDyve Pubget Overpricing