Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: A computational-aided approach
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Date
2020
Journal Title
Journal ISSN
Volume Title
Publisher
Taylor and Francis
Abstract
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 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.
Description
Keywords
Protease inhibitor, SARS-CoV-2, Covid-19, Lamivudine, Drugs
Citation
Fadaka, 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/10.1080/07391102.2020.1847197