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Heliyon
Dec, 2022;8 (12): e12327.

Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics.

Pooja Yadav, Papia Chowdhury
Author Information
  1. Pooja Yadav: Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India.
  2. Papia Chowdhury: Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India.
PMID: 36531644 DOI: 10.1016/j.heliyon.2022.e12327

Abstract

In the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibitory possibility of the tested drugs towards receptor 3CL protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (E), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔG) etc. also helped us to verify the effectivity of mentioned drugs against CoV-2 protease.

Keywords

3CLpro COVID-19 Favipiravir Hydroxychloroquine Oseltamivir RMSD RMSF SARS-CoV-2

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