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10.1080/07391102.2020.1805019 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1805019 32815481!7484567!32815481     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2021 ; 39 (18): 7294-7305 Nephropedia Template TP {{tp|p=32815481|t=2021. Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19 |pdf=|usr=}}{{32815481}} gab.com Text Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19 JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32815481 #FOAvip The outbreak of novel coronavirus (COVID-19), which began from Wuhan City, Hubei, China, and declared as a Public Health Emergency of International Concern by World Health Organization (WHO) on 30(th) January 2020. The present study describes how the available drug candidates can be used as a potential SARS-CoV-2 M(pro) inhibitor by molecular docking and molecular dynamic simulation studies. Drug repurposing strategy is applied by using the library of antiviral and FDA approved drugs retrieved from the Selleckchem Inc. (Houston, TX, http://www.selleckchem.com) and DrugBank database respectively. Computational methods like molecular docking and molecular dynamics simulation were used. The molecular docking calculations were performed using LeadIT FlexX software. The molecular dynamics simulations of 100 ns were performed to study conformational stability for all complex systems. Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 M(pro) at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex. Also, the molecular dynamics simulations of 100 ns revealed the mean RMSD value of 2.25 A for all the complex systems. This shows that lead compounds bound tightly within the M(pro) cavity and thus having conformational stability. Glutamic acid (Glu166) of M(pro) is a key residue to hold and form a stable complex of reported lead compounds by forming hydrogen bonds and salt bridge. Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 M(pro). Twit Text FOAVip Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19 ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32815481 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32815481 #FOAvip English Wikipedia <ref>{{Cite pmid|32815481}}</ref> Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19 #MMPMID32815481 Lokhande KB; Doiphode S; Vyas R; Swamy KV J Biomol Struct Dyn 2021[Nov]; 39 (18): 7294-7305 PMID32815481show ga The outbreak of novel coronavirus (COVID-19), which began from Wuhan City, Hubei, China, and declared as a Public Health Emergency of International Concern by World Health Organization (WHO) on 30(th) January 2020. The present study describes how the available drug candidates can be used as a potential SARS-CoV-2 M(pro) inhibitor by molecular docking and molecular dynamic simulation studies. Drug repurposing strategy is applied by using the library of antiviral and FDA approved drugs retrieved from the Selleckchem Inc. (Houston, TX, http://www.selleckchem.com) and DrugBank database respectively. Computational methods like molecular docking and molecular dynamics simulation were used. The molecular docking calculations were performed using LeadIT FlexX software. The molecular dynamics simulations of 100 ns were performed to study conformational stability for all complex systems. Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 M(pro) at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex. Also, the molecular dynamics simulations of 100 ns revealed the mean RMSD value of 2.25 A for all the complex systems. This shows that lead compounds bound tightly within the M(pro) cavity and thus having conformational stability. Glutamic acid (Glu166) of M(pro) is a key residue to hold and form a stable complex of reported lead compounds by forming hydrogen bonds and salt bridge. Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 M(pro). |*COVID-19[MESH] |*Pharmaceutical Preparations[MESH] |Antiviral Agents[MESH] |Dipeptides[MESH] |Humans[MESH] |Hydrazones[MESH] |Indoles[MESH] |Leucovorin[MESH] |Mitoxantrone[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors[MESH]Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals (epmc).pdf DeepDyve Pubget Overpricing