Repurposing of RdRp Inhibitors against SARS-CoV-2 through Molecular Docking Tools

Abstract

In the present hour, the COVID-19 pandemic needs no introduction. There is continuous and keen research in progress in order to discover or develop a suitable therapeutic candidate/vaccine against the fatal, severe acute respiratory syndrome causing coronavirus (SARS-CoV-2). Drug repurposing is an approach of utilizing the therapeutic potentials of previously approved drugs against some new targets or pharmacological responses. In the presented work, we have evaluated the RNA dependent RNA polymerase (RdRp) inhibitory potentials of FDA approved anti-viral drugs remdesivir, ribavirin, sofosbuvir and galidesivir through molecular docking. The studies were carried out using MOE 2019.0102 software against RdRp (PDB ID:7BTF, released on 8th April, 2020). All four drugs displayed good docking scores and significant binding interactions with the amino acids of the receptor. The docking protocol was validated by redocking of the ligands and the root mean square deviation (RMSD) value was found to be less than 2. The 2D and 3D binding patterns of the drugs were studied and evaluated with the help of poses. The drugs displayed excellent hydrogen bonding interactions within the cavity of the receptor and displayed comparable docking scores. These drugs may serve as new therapeutic candidates or leads against SARS-CoV-2.