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10.1080/07391102.2021.1896388 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1896388 33682639!ä!33682639 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 Deprecated: Implicit conversion from float 245.2 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 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (16): 7303-7310 Nephropedia Template TP {{tp|p=33682639|t=2022. Binding and inhibitory effect of ravidasvir on 3CL(pro) of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach |pdf=|usr=}}{{33682639}} gab.com Text Binding and inhibitory effect of ravidasvir on 3CL(pro) of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33682639 #FOAvip Drug repurposing requires a limited resource, cost-effective and faster method to combat severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Therefore, this in silico studies attempts to identify the drug-likeness properties of ravidasvir, an II/III phase clinical trial chronic hepatitis C drug against 3-Chymotrypsin-like protease (3CL(pro)) of SARS-CoV-2 to combat the ongoing coronavirus disease 2019 (COVID-19) pandemic. This protease is predominantly involved in virus replication cycle; hence it is considered as a potent drug target. The molecular docking results showed that ravidasvir was found to be potent inhibitors of 3CL(pro) with scoring function based binding energy is -26.7 kJ/mol. Further dynamic behaviour of apo form and complex form of ravidasvir with 3CL(pro) were studied using molecular dynamics (MD) simulations over 500 ns each, total 2 micros time scale. The motion of the protein was studied using principal component analysis of the MD simulation trajectories. The binding free energy calculated using MM/PBSA method from the MD simulation trajectory was -190.3 +/- 70.2 kJ/mol and -106.0 +/- 26.7 kJ/mol for GROMOS96 54A7 and AMBER99SB-ILDN force field, respectively. This in silico studies suggesting ravidasvir might be a potential lead molecule against SARS-CoV-2 for further optimization and drug development to combat the life-threatening COVID-19 pandemic.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Binding and inhibitory effect of ravidasvir on 3CL(pro) of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33682639 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33682639 #FOAvip English Wikipedia <ref>{{Cite pmid|33682639}}</ref> Binding and inhibitory effect of ravidasvir on 3CL(pro) of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach #MMPMID33682639 Bera K J Biomol Struct Dyn 2022[Oct]; 40 (16): 7303-7310 PMID33682639show ga Drug repurposing requires a limited resource, cost-effective and faster method to combat severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Therefore, this in silico studies attempts to identify the drug-likeness properties of ravidasvir, an II/III phase clinical trial chronic hepatitis C drug against 3-Chymotrypsin-like protease (3CL(pro)) of SARS-CoV-2 to combat the ongoing coronavirus disease 2019 (COVID-19) pandemic. This protease is predominantly involved in virus replication cycle; hence it is considered as a potent drug target. The molecular docking results showed that ravidasvir was found to be potent inhibitors of 3CL(pro) with scoring function based binding energy is -26.7 kJ/mol. Further dynamic behaviour of apo form and complex form of ravidasvir with 3CL(pro) were studied using molecular dynamics (MD) simulations over 500 ns each, total 2 micros time scale. The motion of the protein was studied using principal component analysis of the MD simulation trajectories. The binding free energy calculated using MM/PBSA method from the MD simulation trajectory was -190.3 +/- 70.2 kJ/mol and -106.0 +/- 26.7 kJ/mol for GROMOS96 54A7 and AMBER99SB-ILDN force field, respectively. This in silico studies suggesting ravidasvir might be a potential lead molecule against SARS-CoV-2 for further optimization and drug development to combat the life-threatening COVID-19 pandemic.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*SARS-CoV-2[MESH] |Benzimidazoles[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/chemistry[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Protease Inhibitors/chemistry[MESH] |Valine/analogs & derivatives[MESH]Binding and inhibitory effect of ravidasvir on 3CL(pro) of SARS-CoV-2:(epmc).pdf DeepDyve Pubget Overpricing