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10.1126/sciadv.abd0345 http://scihub22266oqcxt.onion/10.1126/sciadv.abd0345 32917717!7486088!32917717     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       Sci+Adv 2020 ; 6 (37): ä Nephropedia Template TP {{tp|p=32917717|t=2020. Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease |pdf=|usr=}}{{32917717}} gab.com Text Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease JO: Sci Adv http://www.kidney.de/pget.php?&tw=1&pmid=32917717 #FOAvip There is an urgent need to repurpose drugs against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Recent computational-experimental screenings have identified several existing drugs that could serve as effective inhibitors of the virus' main protease, M(pro), which is involved in gene expression and replication. Among these, ebselen (2-phenyl-1,2-benzoselenazol-3-one) appears to be particularly promising. Here, we examine, at a molecular level, the potential of ebselen to decrease M(pro) activity. We find that it exhibits a distinct affinity for the catalytic region. Our results reveal a higher-affinity, previously unknown binding site localized between the II and III domains of the protein. A detailed strain analysis indicates that, on such a site, ebselen exerts a pronounced allosteric effect that regulates catalytic site access through surface-loop interactions, thereby inducing a reconfiguration of water hotspots. Together, these findings highlight the promise of ebselen as a repurposed drug against SARS-CoV-2. Twit Text FOAVip Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease ????Sci Adv http://www.kidney.de/pget.php?&tw=1&pmid=32917717 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32917717 #FOAvip English Wikipedia <ref>{{Cite pmid|32917717}}</ref> Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease #MMPMID32917717 Menendez CA; Bylehn F; Perez-Lemus GR; Alvarado W; de Pablo JJ Sci Adv 2020[Sep]; 6 (37): ä PMID32917717show ga There is an urgent need to repurpose drugs against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Recent computational-experimental screenings have identified several existing drugs that could serve as effective inhibitors of the virus' main protease, M(pro), which is involved in gene expression and replication. Among these, ebselen (2-phenyl-1,2-benzoselenazol-3-one) appears to be particularly promising. Here, we examine, at a molecular level, the potential of ebselen to decrease M(pro) activity. We find that it exhibits a distinct affinity for the catalytic region. Our results reveal a higher-affinity, previously unknown binding site localized between the II and III domains of the protein. A detailed strain analysis indicates that, on such a site, ebselen exerts a pronounced allosteric effect that regulates catalytic site access through surface-loop interactions, thereby inducing a reconfiguration of water hotspots. Together, these findings highlight the promise of ebselen as a repurposed drug against SARS-CoV-2. |Antiviral Agents/metabolism/*pharmacology[MESH] |Azoles/*metabolism/*pharmacology[MESH] |Betacoronavirus/*drug effects/metabolism[MESH] |Binding Sites[MESH] |COVID-19[MESH] |Catalytic Domain/drug effects[MESH] |Coronavirus 3C Proteases[MESH] |Coronavirus Infections/*drug therapy[MESH] |Cysteine Endopeptidases/*metabolism[MESH] |Drug Repositioning[MESH] |Humans[MESH] |Isoindoles[MESH] |Models, Molecular[MESH] |Molecular Dynamics Simulation[MESH] |Organoselenium Compounds/*metabolism/*pharmacology[MESH] |Pandemics[MESH] |Pneumonia, Viral/*drug therapy[MESH] |Protein Conformation/drug effects[MESH] |SARS-CoV-2[MESH]Molecular characterization of ebselen binding activity to SARS-CoV-2 m(epmc).pdf DeepDyve Pubget Overpricing