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Year : 2021  |  Volume : 11  |  Issue : 4  |  Page : 155-163

Natural compounds as potential inhibitors of SARS-CoV-2 main protease: An in-silico study

1 School of Biotechnology, Gautam Buddha University, Greater Noida-201310, India
2 Bioinformatics Laboratory, Uttarakhand Council for Biotechnology, Biotech Bhawan, Pantnagar, U.S. Nagar, Uttarakhand-263145; Advanced Centre for Computational and Applied Biotechnology, Uttarakhand Council for Biotechnology, Dehradun-248007, India
3 School of Biotechnology, Jawaharlal Nehru University, New Delhi, India

Correspondence Address:
Vishwas Tripathi
School of Biotechnology, Gautam Buddha University, Greater Noida-201310
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Source of Support: None, Conflict of Interest: None

DOI: 10.4103/2221-1691.310202

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Objective: To explore natural compounds as potential inhibitors against main protease (Mpro) of SARS-CoV-2. Methods: In the current study, systematic molecular docking analysis was conducted using AutoDock 4.2 to determine the binding affinities and interactions between natural compounds and Mpro. Selected natural compounds were further validated using a combination of molecular dynamic (MD) simulations and molecular mechanic Poisson-Boltzmann surface area (MM/PBSA) free energy calculations. Results: Out of twenty natural compounds, four natural metabolites namely, amentoflavone, guggulsterone, puerarin, and piperine were found to have strong interaction with Mpro of SARS-CoV-2 based on docking analysis. During MD simulations, all four natural compounds bound to Mpro at 50 ns and MM/G/P/BSA free energy calculations showed that all four shortlisted ligands had stable and favorable energies with strong binding to Mpro protein. Conclusions: Guggulsterone is a potential inhibitor of COVID- 19 main protease Mpro. Further in vitro and pre-clinical studies are needed.

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