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10.1021/acs.jpclett.0c01828 http://scihub22266oqcxt.onion/10.1021/acs.jpclett.0c01828 32658489!ä!32658489 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       J+Phys+Chem+Lett 2020 ; 11 (15): 6262-6265 Nephropedia Template TP {{tp|p=32658489|t=2020. Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity |pdf=|usr=}}{{32658489}} gab.com Text Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity JO: J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=32658489 #FOAvip The question of whether COVID protease (SARS-CoV-2 M(pro)) can be blocked by inhibitors has been examined, with a particularly successful performance exhibited by alpha-ketoamide derivative substrates like 13b of Hilgenfeld and co-workers (Zhang, L., et al. Science 2020, 368, 409-412). After the biological characterization, here density functional theory calculations explain not only how inhibitor 13b produces a thermodynamically favorable interaction but also how to reach it kinetically. The controversial and unprovable concept of aromaticity here enjoys being the agent that rationalizes the seemingly innocent role of histidine (His41 of M(pro)). It has a hydrogen bond with the hydroxyl group and is the proton carrier of the thiol of Cys145 at almost zero energy cost that favors the interaction with the inhibitor that acts as a Michael acceptor. Twit Text FOAVip Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity ????J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=32658489 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32658489 #FOAvip English Wikipedia <ref>{{Cite pmid|32658489}}</ref> Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity #MMPMID32658489 Poater A J Phys Chem Lett 2020[Aug]; 11 (15): 6262-6265 PMID32658489show ga The question of whether COVID protease (SARS-CoV-2 M(pro)) can be blocked by inhibitors has been examined, with a particularly successful performance exhibited by alpha-ketoamide derivative substrates like 13b of Hilgenfeld and co-workers (Zhang, L., et al. Science 2020, 368, 409-412). After the biological characterization, here density functional theory calculations explain not only how inhibitor 13b produces a thermodynamically favorable interaction but also how to reach it kinetically. The controversial and unprovable concept of aromaticity here enjoys being the agent that rationalizes the seemingly innocent role of histidine (His41 of M(pro)). It has a hydrogen bond with the hydroxyl group and is the proton carrier of the thiol of Cys145 at almost zero energy cost that favors the interaction with the inhibitor that acts as a Michael acceptor. |*Betacoronavirus/enzymology[MESH] |Antiviral Agents/chemistry/*metabolism[MESH] |Binding Sites[MESH] |COVID-19[MESH] |Coronavirus 3C Proteases[MESH] |Coronavirus Infections/*drug therapy[MESH] |Cysteine Endopeptidases/chemistry/metabolism[MESH] |Cysteine Proteinase Inhibitors/chemistry/*metabolism[MESH] |Density Functional Theory[MESH] |Histidine/*chemistry[MESH] |Hydrogen Bonding[MESH] |Ketones/chemistry/metabolism[MESH] |Models, Chemical[MESH] |Pandemics[MESH] |Pneumonia, Viral/*drug therapy[MESH] |Protein Binding[MESH] |SARS-CoV-2[MESH]Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Blo(epmc).pdf DeepDyve Pubget Overpricing