Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor against SARS-CoV-2: A Computational Study

2020/11/08 by Pooja Pooja, Pooja, Papia Chowdhury +1
Chemistry · Computer Science · #Biological Physics (physics.bio-ph) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Physical sciences #Other Quantitative Biology (q-bio.OT) #Synthesis and Characterization of Heterocyclic Compounds #Synthesis and biological activity

paper · pdf · doi:10.48550/arxiv.2012.00652

openalex publication_date 2020/11/08 · openalex created_date 2022/07/25 · openalex updated_date 2026/07/28

Abstract

The virus SARS-CoV-2 has created a situation of global emergency all over the world from the last few months. We are witnessing a helpless situation due to COVID-19 as no vaccine or drug is effective against the disease. In the present study, we have tested the applicability of some combination drugs against COVID-19. We have tried to understand the mechanism of action of some repurposed drugs: Favipiravir (F), Hydroxychloroquine (H) and Oseltamivir (O). The ADME analysis have suggested strong inhibitory possibility of F, H, O combination towards receptor protein of 3CL^pro of SARS-CoV-2 virus. The strong binding affinity, number of hydrogen bond interaction between inhibitor, receptor and lower inhibition constant computed from molecular docking validated the better complexation possibility of F+H+O: 3CL^pro combination. Various thermodynamical output from Molecular dynamics (MD) simulations like potential energy (E_g), temperature (T), density, pressure, SASA energy, interaction energies, Gibbs free energy (ΔG_bind) etc., also favored the complexation between F+H+O and CoV-2 protease. Our In-Silico results have recommended the strong candidature of combination drugs Favipiravir, Hydroxychloroquine and Oseltamivir as a potential lead inhibitor for targeting SARS-CoV-2 infections.

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