A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Coronavirus: Drug Repurposing Approach

Abstract

Severe acute respiratory syndrome (SARS) coronavirus-2 was declared as world pandemic by WHO in 2019. It has been spreading very rapidly around the world and is responsible for various health issues. Different forms of corona viruses are capable of initiating infections in humans ranging from common cold to respiratory disorders including diarrhea. In this study, we have utilized the drug repurposing approach for identifying the therapeutic potential candidate for the inhibition of the nsp1 protein of a new porcine coronavirus 6lpa. 81 FDA approved antiviral agents were docked against this virus using discovery studio and PyRx software. Analysis of result reveals three compounds based on the best docking score: Abivertinib, Vazegepant and Elbasvir. Pharmacological and toxicological properties of the leads were also determined. Furthermore, molecular dynamics simulation studies were performed to determine the stability of complexes. RMSD of protein- ligand complex is showing excellent stability with all three drugs. Least conformational changes can be seen within Abivertinib complex which shows its stability during simulation process. These screened drugs obtained through drug repurposing approach can prove to be useful in treating the infections caused by porcine corona virus 6lpa after further studies.