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10.1080/07391102.2020.1847197 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1847197 33200673!7682381!33200673     free     free     free Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 265.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (8): 3416-3427 Nephropedia Template TP {{tp|p=33200673|t=2022. Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach |pdf=|usr=}}{{33200673}} gab.com Text Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33200673 #FOAvip The exponential increase in cases and mortality of coronavirus disease (COVID-19) has called for a need to develop drugs to treat this infection. Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 M(pro). ADME/Tox of the ligands, pharmacophore hypothesis of the co-crystalized ligand and the receptor, and docking studies were carried out on different modules of Schrodinger (2019-4) Maestro v12.2. Among the ligands subjected to ADME/Tox by QikProp, Lamivudine demonstrated drug-like physico-chemical properties. A total of five pharmacophore binding sites (A3, A4, R9, R10, and R11) were predicted from the co-crystalized ligand and the binding cavity of the SARS-CoV-2 M(pro). The docking result showed that Lopinavir and Lamivudine bind with a higher affinity and lower free energy than the standard ligand having a glide score of -9.2 kcal/mol and -5.3 kcal/mol, respectively. Plerixafor and Pradimicin A have a glide score of -3.7 kcal/mol and -2.4 kcal/mol, respectively, which is lower than the co-crystallized ligand with a glide score of -5.3 kcal/mol. Molecular dynamics confirmed that the ligands maintained their interaction with the protein with lower RMSD fluctuations over the trajectory period of 100 nsecs and that GLU166 residue is pivotal for binding. On the whole, present study specifies the repurposing aptitude of these molecules as inhibitors of SARS-CoV-2 M(pro) with higher binding scores and forms energetically stable complexes with M(pro).Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33200673 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33200673 #FOAvip English Wikipedia <ref>{{Cite pmid|33200673}}</ref> Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach #MMPMID33200673 Fadaka AO; Aruleba RT; Sibuyi NRS; Klein A; Madiehe AM; Meyer M J Biomol Struct Dyn 2022[May]; 40 (8): 3416-3427 PMID33200673show ga The exponential increase in cases and mortality of coronavirus disease (COVID-19) has called for a need to develop drugs to treat this infection. Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 M(pro). ADME/Tox of the ligands, pharmacophore hypothesis of the co-crystalized ligand and the receptor, and docking studies were carried out on different modules of Schrodinger (2019-4) Maestro v12.2. Among the ligands subjected to ADME/Tox by QikProp, Lamivudine demonstrated drug-like physico-chemical properties. A total of five pharmacophore binding sites (A3, A4, R9, R10, and R11) were predicted from the co-crystalized ligand and the binding cavity of the SARS-CoV-2 M(pro). The docking result showed that Lopinavir and Lamivudine bind with a higher affinity and lower free energy than the standard ligand having a glide score of -9.2 kcal/mol and -5.3 kcal/mol, respectively. Plerixafor and Pradimicin A have a glide score of -3.7 kcal/mol and -2.4 kcal/mol, respectively, which is lower than the co-crystallized ligand with a glide score of -5.3 kcal/mol. Molecular dynamics confirmed that the ligands maintained their interaction with the protein with lower RMSD fluctuations over the trajectory period of 100 nsecs and that GLU166 residue is pivotal for binding. On the whole, present study specifies the repurposing aptitude of these molecules as inhibitors of SARS-CoV-2 M(pro) with higher binding scores and forms energetically stable complexes with M(pro).Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*Heterocyclic Compounds[MESH] |Coronavirus 3C Proteases[MESH] |Hematopoietic Stem Cell Mobilization[MESH] |Humans[MESH] |Lamivudine[MESH] |Ligands[MESH] |Lopinavir/pharmacology[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/pharmacology[MESH]Inhibitory potential of repurposed drugs against the SARS-CoV-2 main p(epmc).pdf DeepDyve Pubget Overpricing