Article · Volume 13, Issue 4 · pp. 845–851
Tetrandrine, an Effective Inhibitor of COVID-19 Main Protease (Mpro); Insights from Molecular Docking and Dynamics Simulations
Arifa Begum SK1, Shaheen Shaheen Begum2, Pranay Bandari1, Swapna B3, Maadhu Reddemma4
- 1Department of Chemistry, Bharat Institute of Technology, Mangalpally Ranga Reddy, (Affiliated to JNTUH), Telangana, INDIA.
- 2Institute of Pharmaceutical Technology, Sri Padmavati Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, INDIA.
- 3Department of Pharmaceutical Chemistry, Krishna Teja Pharmacy College, Tirupati, Andhra Pradesh, INDIA.
- 4Department of Pharmaceutical Chemistry, Seven Hills College of Pharmacy, Venkatramapuram, Tanapalli, Andhra Pradesh, INDIA.
Abstract
Background: Natural products emerged as potential lead molecules in the drug discovery paradigm. During COVID-19 pandemic, researchers explored several natural agents with antiviral activity. The objective of the present study is to predict inhibitors of important COVID-19 targets from a set of potential candidates belonging to natural origin using molecular docking and dynamic simulation.Materials and Methods: Important target, main protease (Mpro) (PDB ID: 6M03) was selected for this purpose. Twenty natural agents were selected for molecular docking (Auto Dock vina 4.2). Molecular dynamic studies were performed using GROMACS. Results and Discussion:Among the selected natural products, tetrandrine, an isoquinoline alkaloid (-8.9 kcal/mol), and etoposide, a podophyllotoxin (-8.4kcal/mol) showed excellent binding affinity compared to remdesivir (-7.1kcal/mol) with Mpro. Further, the stability of the complex formed between Mpro and tetrandrine was confirmed in molecular dynamic studies at 100ns.Conclusion: The present in silico investigation could lead to the development of tetrandrine as a potent COVID-19 inhibitor
Keywords: Mpro; Alkaloids; Molecular docking; Molecular dynamics; COVID-19
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