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10.1039/d0cc03558k http://scihub22266oqcxt.onion/10.1039/d0cc03558k 32633733!ä!32633733 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Chem+Commun+(Camb) 2020 ; 56 (62): 8854-8856 Nephropedia Template TP {{tp|p=32633733|t=2020. Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations |pdf=|usr=}}{{32633733}} gab.com Text Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations JO: Chem Commun (Camb) http://www.kidney.de/pget.php?&tw=1&pmid=32633733 #FOAvip Using a combination of enhanced sampling molecular dynamics techniques and non-equilibrium alchemical transformations with full atomistic details, we have shown that hydroxychloroquine (HCQ) may act as a mild inhibitor of important functional proteins for SARS-CoV2 replication, with potency increasing in the series PLpro, 3CLpro, RdRp. By analyzing the bound state configurations, we were able to improve the potency for the 3CLpro target, designing a novel HCQ-inspired compound, named PMP329, with predicted nanomolar activity. If confirmed in vitro, our results provide a molecular rationale for the use of HCQ or of strictly related derivatives in the treatment of Covid-19. Twit Text FOAVip Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations ????Chem Commun (Camb) http://www.kidney.de/pget.php?&tw=1&pmid=32633733 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32633733 #FOAvip English Wikipedia <ref>{{Cite pmid|32633733}}</ref> Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations #MMPMID32633733 Procacci P; Macchiagodena M; Pagliai M; Guarnieri G; Iannone F Chem Commun (Camb) 2020[Aug]; 56 (62): 8854-8856 PMID32633733show ga Using a combination of enhanced sampling molecular dynamics techniques and non-equilibrium alchemical transformations with full atomistic details, we have shown that hydroxychloroquine (HCQ) may act as a mild inhibitor of important functional proteins for SARS-CoV2 replication, with potency increasing in the series PLpro, 3CLpro, RdRp. By analyzing the bound state configurations, we were able to improve the potency for the 3CLpro target, designing a novel HCQ-inspired compound, named PMP329, with predicted nanomolar activity. If confirmed in vitro, our results provide a molecular rationale for the use of HCQ or of strictly related derivatives in the treatment of Covid-19. |*Molecular Dynamics Simulation[MESH] |Betacoronavirus/isolation & purification/metabolism[MESH] |Binding Sites[MESH] |COVID-19[MESH] |Catalytic Domain[MESH] |Coronavirus 3C Proteases[MESH] |Coronavirus Infections/drug therapy/pathology[MESH] |Coronavirus Papain-Like Proteases[MESH] |Cysteine Endopeptidases/chemistry/*metabolism[MESH] |Humans[MESH] |Hydroxychloroquine/chemistry/*metabolism/therapeutic use[MESH] |Pandemics[MESH] |Papain/chemistry/*metabolism[MESH] |Pneumonia, Viral/drug therapy/pathology[MESH] |RNA-Dependent RNA Polymerase/chemistry/*metabolism[MESH] |SARS-CoV-2[MESH]Interaction of hydroxychloroquine with SARS-CoV2 functional proteins u(epmc).pdf DeepDyve Pubget Overpricing