Finding the potential inhibitory activity of Vilanterol Versus Budesonide towards SARS-CoV-2 Mpro: A molecular dynamics simulation approach

Abstract

The fast and widespread spread of a novel human coronavirus, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), highlights the urgent need to identify a potential drug to combat COVID-19 infection. In this letter, we investigated drug repurposing as an appealing technique that can help with drug development by repurposing existing drugs to treat illnesses apart from their initial indications. The molecular dynamics (MD) simulations using GROMACS (200ns) were carried out for Vilanterol Versus Budesonide towards COVID-19 Mpro. The results indicated that the RMSD, RMSF, Radius of gyration, and Hydrogen-bond analysis favored Vilanterol over Budesonide. Animal investigations and reliable clinical trials will eventually be required to establish the potential preventive and therapeutic effects of these drugs.