DFT and Molecular Docking Studies of 1, 2 Disubstituted Benzimidazole Derivatives with COVID-19 Receptors: An Approach for Medications to Treat COVID-19

Abstract

Abstract:The severe acute respiratory syndrome caused by the SARS-CoV-2 virus that instigated the COVID-19 outbreak has been classified as a public health emergency of major global importance. As we know, heterocyclic compounds have been used to treat diseases like viral infections, AIDS, and cancer for many decades. There is a significant opportunity to investigate these heterocycles to combat coronaviruses. In this connection, DFT and molecular docking studies of sixteen 1,2 disubstituted benzimidazole derivatives with three different proteins, COVID-19 main protease (PDB: 6LU7), prefusion spike glycoprotein with single receptor-binding domain (PDB: 6VSB), and papain-like protease of SARS CoV-2 (PDB: 6W9C) have been performed using Spartan-14, Autodock Vina and Discovery Studio Visualizer software to investigate the binding interactions between them. The binding affinity results were compared to the authorized drugs hydroxychloroquine and remdesivir and it was concluded that 1,2 disubstituted benzimidazole derivatives might act as more potent inhibitors of SARS-CoV-2 than hydroxyl chloroquine and remdesivir.