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International Journal of Pharmaceutical InvestigationNOW IN
Article

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★ Corresponding author

  1. 1Department of Chemistry, Bharat Institute of Technology, Mangalpally Ranga Reddy, (Affiliated to JNTUH), Telangana, INDIA.
  2. 2Institute of Pharmaceutical Technology, Sri Padmavati Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, INDIA.
  3. 3Department of Pharmaceutical Chemistry, Krishna Teja Pharmacy College, Tirupati, Andhra Pradesh, INDIA.
  4. 4Department of Pharmaceutical Chemistry, Seven Hills College of Pharmacy, Venkatramapuram, Tanapalli, Andhra Pradesh, INDIA.

CORRESPONDENCE

Shaheen Shaheen Begum

Institute of Pharmaceutical Technology, Sri Padmavati Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, INDIA.

shaheen.pharmchem@gmail.com

Received: 28-06-2023; Revised: 10-07-2023; Accepted: 24-07-2023.

Volume 13, Issue 4 · pp. 845–851 · PUBLISHED · DOI: 10.5530/ijpi.13.4.106

View on IJPI original site ↗

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

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    SK, A. B., Begum, S. S., Bandari, P., B, S., & Reddemma, M. (). Tetrandrine, an Effective Inhibitor of COVID-19 Main Protease (Mpro); Insights from Molecular Docking and Dynamics Simulations. International Journal of Pharmaceutical Investigation, 13(4), 845–851. https://doi.org/10.5530/ijpi.13.4.106