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

doi:10.1016/j.heliyon.2022.e12327

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

Heliyon. 2022 Dec;8(12):e12327. doi: 10.1016/j.heliyon.2022.e12327. Epub 2022 Dec 10.

Authors

Pooja Yadav¹, Papia Chowdhury¹

Affiliation

¹ Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India.

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^pro protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (E_pot), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔG_bind) 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.