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10.1016/j.jmgm.2020.107762 http://scihub22266oqcxt.onion/10.1016/j.jmgm.2020.107762 33022569!7511853!33022569     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       J+Mol+Graph+Model 2020 ; 101 (ä): 107762 Nephropedia Template TP {{tp|p=33022569|t=2020. Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach |pdf=|usr=}}{{33022569}} gab.com Text Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach JO: J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33022569 #FOAvip Since the emergence of SARS-CoV2, to date, no effective antiviral drug has been approved to treat the disease, and no vaccine against SARS-CoV2 is available. Under this scenario, the combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has attracted attention since they have been previously employed against the SARS-CoV main proteinase (M(pro)) and exhibited some signs of effectiveness. Recently, the 3D structure of SARS-CoV2 M(pro) was constructed based on the monomeric SARS-CoV M(pro) and employed to identify potential approved small inhibitors against SARS-CoV2 M(pro), allowing the selection of 15 drugs among 1903 approved drugs to be employed. In this study, we performed docking of these 15 approved drugs against the recently solved X-ray crystallography structure of SARS-CoV2 M(pro) in the monomeric and dimeric states; the latter is the functional state that was determined in a biological context, and these were submitted to molecular dynamics (MD) simulations coupled with the molecular mechanics generalized Born surface area (MM/GBSA) approach to obtain insight into the inhibitory activity of these compounds. Similar studies were performed with lopinavir and ritonavir coupled to monomeric and dimeric SARS-CoV M(pro) and SARS-CoV2 M(pro) to compare the inhibitory differences. Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV M(pro) and SARS-CoV2 M(pro), allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 M(pro). This study also demonstrated that drug discovery requires the dimeric state to obtain good results. Twit Text FOAVip Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach ????J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33022569 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33022569 #FOAvip English Wikipedia <ref>{{Cite pmid|33022569}}</ref> Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach #MMPMID33022569 Bello M J Mol Graph Model 2020[Dec]; 101 (ä): 107762 PMID33022569show ga Since the emergence of SARS-CoV2, to date, no effective antiviral drug has been approved to treat the disease, and no vaccine against SARS-CoV2 is available. Under this scenario, the combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has attracted attention since they have been previously employed against the SARS-CoV main proteinase (M(pro)) and exhibited some signs of effectiveness. Recently, the 3D structure of SARS-CoV2 M(pro) was constructed based on the monomeric SARS-CoV M(pro) and employed to identify potential approved small inhibitors against SARS-CoV2 M(pro), allowing the selection of 15 drugs among 1903 approved drugs to be employed. In this study, we performed docking of these 15 approved drugs against the recently solved X-ray crystallography structure of SARS-CoV2 M(pro) in the monomeric and dimeric states; the latter is the functional state that was determined in a biological context, and these were submitted to molecular dynamics (MD) simulations coupled with the molecular mechanics generalized Born surface area (MM/GBSA) approach to obtain insight into the inhibitory activity of these compounds. Similar studies were performed with lopinavir and ritonavir coupled to monomeric and dimeric SARS-CoV M(pro) and SARS-CoV2 M(pro) to compare the inhibitory differences. Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV M(pro) and SARS-CoV2 M(pro), allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 M(pro). This study also demonstrated that drug discovery requires the dimeric state to obtain good results. |Antiviral Agents/chemistry/*pharmacology[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/*chemistry/metabolism[MESH] |Lopinavir/chemistry/pharmacology[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Principal Component Analysis[MESH] |Protease Inhibitors/*chemistry/*pharmacology[MESH] |Protein Conformation[MESH] |Protein Multimerization[MESH] |Ritonavir/chemistry/pharmacology[MESH]Prediction of potential inhibitors of the dimeric SARS-CoV2 main prote(epmc).pdf DeepDyve Pubget Overpricing