DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CL pro ) of SARS-CoV-2

As per date, around 20 million COVID-19 cases reported from across the globe due to a tiny 125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable impact on our world. Besides vaccine, medical community is in a race to identify an effective drug, which can fight against this disease effectively. Favipiravir ( F ) has recently attracted too much attention as an effective repurposed drug against COVID-19. In the present study, the pertinency of F has been tested as an antiviral option against viral protease (3CLpro) of SARS-CoV-2 with the help of density functional theory (DFT) and MD Simulation. Different electronic properties of F such as atomic charges, molecular electrostatic properties (MEP), chemical reactivity and absorption analysis have been studied by DFT. In order to understand the interaction and stability of inhibitor F against viral protease, molecular docking and MD simulation have been performed. Various output like interaction energies, number of intermolecular hydrogen bonding, binding energy etc. have established the elucidate role of F for the management of CoV-2 virus for which there is no approved therapies till now. Our findings highlighted the need to further evaluate F as a potential antiviral against SARS-CoV-2. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study tested the efficacy of Favipiravir (F) as an antiviral option against the viral protease of SARS-CoV-2 using density functional theory (DFT) and MD simulation. The findings suggest that F may be a potential antiviral drug for managing COVID-19 caused by the CoV-2 virus.