Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: A computational-aided approach

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dc.contributor.authorFadaka, Adewale Oluwaseun
dc.contributor.authorAruleba, Raphael Taiwo
dc.contributor.authorSibuyi, Nicole Remaliah Samantha
dc.date.accessioned2022-06-03T09:00:48Z
dc.date.available2022-06-03T09:00:48Z
dc.date.issued2020
dc.description.abstractThe 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 Mpro. 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 Mpro. 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.en_US
dc.identifier.citationFadaka, A. O. et al. (2020). Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: A computational-aided approach. Journal of Biomolecular Structure and Dynamics, 40(8), 3416-3427. https://doi.org/10.1080/07391102.2020.1847197en_US
dc.identifier.issn1538-0254
dc.identifier.urihttps://doi.org/10.1080/07391102.2020.1847197
dc.identifier.urihttp://hdl.handle.net/10566/7488
dc.language.isoenen_US
dc.publisherTaylor and Francisen_US
dc.subjectProtease inhibitoren_US
dc.subjectSARS-CoV-2en_US
dc.subjectCovid-19en_US
dc.subjectLamivudineen_US
dc.subjectDrugsen_US
dc.titleInhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: A computational-aided approachen_US
dc.typeArticleen_US

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