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10.1021/acs.jpclett.0c02421 http://scihub22266oqcxt.onion/10.1021/acs.jpclett.0c02421 33052685!7571306!33052685     free     free     free Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Phys+Chem+Lett 2020 ; 11 (21): 9144-9151 Nephropedia Template TP {{tp|p=33052685|t=2020. Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase |pdf=|usr=}}{{33052685}} gab.com Text Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase JO: J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=33052685 #FOAvip The raging COVID-19 pandemic caused by SARS-CoV-2 has infected tens of millions of people and killed several hundred thousand patients worldwide. Currently, there are no effective drugs or vaccines available for treating coronavirus infections. In this study, we have focused on the SARS-CoV-2 helicase (Nsp13), which is critical for viral replication and the most conserved nonstructural protein within the coronavirus family. Using homology modeling that couples published electron-density with molecular dynamics (MD)-based structural refinements, we generated structural models of the SARS-CoV-2 helicase in its apo- and ATP/RNA-bound conformations. We performed virtual screening of approximately 970?000 chemical compounds against the ATP-binding site to identify potential inhibitors. Herein, we report docking hits of approved human drugs targeting the ATP-binding site. Importantly, two of our top drug hits have significant activity in inhibiting purified recombinant SARS-CoV-2 helicase, providing hope that these drugs can be potentially repurposed for the treatment of COVID-19. Twit Text FOAVip Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase ????J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=33052685 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33052685 #FOAvip English Wikipedia <ref>{{Cite pmid|33052685}}</ref> Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase #MMPMID33052685 White MA; Lin W; Cheng X J Phys Chem Lett 2020[Nov]; 11 (21): 9144-9151 PMID33052685show ga The raging COVID-19 pandemic caused by SARS-CoV-2 has infected tens of millions of people and killed several hundred thousand patients worldwide. Currently, there are no effective drugs or vaccines available for treating coronavirus infections. In this study, we have focused on the SARS-CoV-2 helicase (Nsp13), which is critical for viral replication and the most conserved nonstructural protein within the coronavirus family. Using homology modeling that couples published electron-density with molecular dynamics (MD)-based structural refinements, we generated structural models of the SARS-CoV-2 helicase in its apo- and ATP/RNA-bound conformations. We performed virtual screening of approximately 970?000 chemical compounds against the ATP-binding site to identify potential inhibitors. Herein, we report docking hits of approved human drugs targeting the ATP-binding site. Importantly, two of our top drug hits have significant activity in inhibiting purified recombinant SARS-CoV-2 helicase, providing hope that these drugs can be potentially repurposed for the treatment of COVID-19. |Adenosine Triphosphate/chemistry/metabolism[MESH] |Amino Acid Sequence[MESH] |Antiviral Agents/*chemistry/metabolism/therapeutic use[MESH] |Betacoronavirus/*enzymology/isolation & purification[MESH] |Binding Sites[MESH] |COVID-19[MESH] |Coronavirus Infections/drug therapy/virology[MESH] |Humans[MESH] |Hydrophobic and Hydrophilic Interactions[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Pneumonia, Viral/drug therapy/virology[MESH] |Protein Structure, Tertiary[MESH] |RNA Helicases/*antagonists & inhibitors/chemistry/metabolism[MESH] |SARS-CoV-2[MESH]Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helica(epmc).pdf DeepDyve Pubget Overpricing