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10.1016/j.jmgm.2020.107758 http://scihub22266oqcxt.onion/10.1016/j.jmgm.2020.107758 33007575!7503128!33007575     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       J+Mol+Graph+Model 2020 ; 101 (ä): 107758 Nephropedia Template TP {{tp|p=33007575|t=2020. An in-silico evaluation of COVID-19 main protease with clinically approved drugs |pdf=|usr=}}{{33007575}} gab.com Text An in-silico evaluation of COVID-19 main protease with clinically approved drugs JO: J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33007575 #FOAvip A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease M(pro) with eight approved drugs belonging to four pharmacological classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease. When docked against M(pro) crystal structure, these two compounds revealed a minimum binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the binding substrate pocket, respectively. Further, to study the interaction mechanism and conformational dynamics of protein-ligand complexes, Molecular dynamic simulation and MM/PBSA binding free calculations were performed. Our results showed that both Lymecycline and Mizolastine bind in the active site. And exhibited good binding affinities towards target protein. Moreover, the ADMET analysis also indicated drug-likeness properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like protease (3CL(pro)) of SARS-CoV-2. Twit Text FOAVip An in-silico evaluation of COVID-19 main protease with clinically approved drugs ????J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33007575 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33007575 #FOAvip English Wikipedia <ref>{{Cite pmid|33007575}}</ref> An in-silico evaluation of COVID-19 main protease with clinically approved drugs #MMPMID33007575 Tachoua W; Kabrine M; Mushtaq M; Ul-Haq Z J Mol Graph Model 2020[Dec]; 101 (ä): 107758 PMID33007575show ga A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease M(pro) with eight approved drugs belonging to four pharmacological classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease. When docked against M(pro) crystal structure, these two compounds revealed a minimum binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the binding substrate pocket, respectively. Further, to study the interaction mechanism and conformational dynamics of protein-ligand complexes, Molecular dynamic simulation and MM/PBSA binding free calculations were performed. Our results showed that both Lymecycline and Mizolastine bind in the active site. And exhibited good binding affinities towards target protein. Moreover, the ADMET analysis also indicated drug-likeness properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like protease (3CL(pro)) of SARS-CoV-2. |Animals[MESH] |Anti-Bacterial Agents/chemistry[MESH] |Antiviral Agents/chemistry/pharmacokinetics/pharmacology[MESH] |Binding Sites[MESH] |Computer Simulation[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/*chemistry/metabolism[MESH] |Databases, Pharmaceutical[MESH] |Drug Approval[MESH] |Drug Repositioning[MESH] |Histamine Antagonists/chemistry[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/*chemistry/pharmacokinetics/*pharmacology[MESH]An in-silico evaluation of COVID-19 main protease with clinically appr(epmc).pdf DeepDyve Pubget Overpricing