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10.1016/j.ejphar.2020.173836 http://scihub22266oqcxt.onion/10.1016/j.ejphar.2020.173836 33387467!7773528!33387467     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 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 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Eur+J+Pharmacol 2021 ; 894 (ä): 173836 Nephropedia Template TP {{tp|p=33387467|t=2021. Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV-2: Insights from atomistic simulations |pdf=|usr=}}{{33387467}} gab.com Text Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV-2: Insights from atomistic simulations JO: Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33387467 #FOAvip The COVID-19 pandemic has spread rapidly and poses an unprecedented threat to the global economy and human health. Broad-spectrum antivirals are currently being administered to treat severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). China's prevention and treatment guidelines suggest the use of an anti-influenza drug, arbidol, for the clinical treatment of COVID-19. Reports indicate that arbidol could neutralize SARS-CoV-2. Monotherapy with arbidol is superior to lopinavir-ritonavir or favipiravir for treating COVID-19. In SARS-CoV-2 infection, arbidol acts by interfering with viral binding to host cells. However, the detailed mechanism by which arbidol induces the inhibition of SARS-CoV-2 is not known. Here, we present atomistic insights into the mechanism underlying membrane fusion inhibition of SARS-CoV-2 by arbidol. Molecular dynamics (MD) simulation-based analyses demonstrate that arbidol binds and stabilizes at the receptor-binding domain (RBD)/ACE2 interface with a high affinity. It forms stronger intermolecular interactions with the RBD than ACE2. Analyses of the detailed decomposition of energy components and binding affinities revealed a substantial increase in the affinity between the RBD and ACE2 in the arbidol-bound RBD/ACE2 complex, suggesting that arbidol generates favorable interactions between them. Based on our MD simulation results, we propose that the binding of arbidol induces structural rigidity in the viral glycoprotein, thus restricting the conformational rearrangements associated with membrane fusion and virus entry. Furthermore, key residues of the RBD and ACE2 that interact with arbidol were identified, opening the door for developing therapeutic strategies and higher-efficacy arbidol derivatives or lead drug candidates. Twit Text FOAVip Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV-2: Insights from atomistic simulations ????Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33387467 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33387467 #FOAvip English Wikipedia <ref>{{Cite pmid|33387467}}</ref> Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV-2: Insights from atomistic simulations #MMPMID33387467 Padhi AK; Seal A; Khan JM; Ahamed M; Tripathi T Eur J Pharmacol 2021[Mar]; 894 (ä): 173836 PMID33387467show ga The COVID-19 pandemic has spread rapidly and poses an unprecedented threat to the global economy and human health. Broad-spectrum antivirals are currently being administered to treat severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). China's prevention and treatment guidelines suggest the use of an anti-influenza drug, arbidol, for the clinical treatment of COVID-19. Reports indicate that arbidol could neutralize SARS-CoV-2. Monotherapy with arbidol is superior to lopinavir-ritonavir or favipiravir for treating COVID-19. In SARS-CoV-2 infection, arbidol acts by interfering with viral binding to host cells. However, the detailed mechanism by which arbidol induces the inhibition of SARS-CoV-2 is not known. Here, we present atomistic insights into the mechanism underlying membrane fusion inhibition of SARS-CoV-2 by arbidol. Molecular dynamics (MD) simulation-based analyses demonstrate that arbidol binds and stabilizes at the receptor-binding domain (RBD)/ACE2 interface with a high affinity. It forms stronger intermolecular interactions with the RBD than ACE2. Analyses of the detailed decomposition of energy components and binding affinities revealed a substantial increase in the affinity between the RBD and ACE2 in the arbidol-bound RBD/ACE2 complex, suggesting that arbidol generates favorable interactions between them. Based on our MD simulation results, we propose that the binding of arbidol induces structural rigidity in the viral glycoprotein, thus restricting the conformational rearrangements associated with membrane fusion and virus entry. Furthermore, key residues of the RBD and ACE2 that interact with arbidol were identified, opening the door for developing therapeutic strategies and higher-efficacy arbidol derivatives or lead drug candidates. |Angiotensin-Converting Enzyme 2/metabolism[MESH] |Antiviral Agents/*metabolism/*pharmacology[MESH] |COVID-19 Drug Treatment[MESH] |Computer Simulation[MESH] |Glycoproteins/drug effects/metabolism[MESH] |Humans[MESH] |Indoles/*metabolism/*pharmacology[MESH] |Membrane Fusion/drug effects[MESH] |Models, Molecular[MESH] |Molecular Conformation[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protein Domains[MESH]Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV(epmc).pdf DeepDyve Pubget Overpricing