Study on SARS-CoV-2 inhibition of some potential drugs using molecular docking simulation

Abstract

Inhibitory capabilities of six old drugs selected from the DrugBank database including Losartan, Triazavirin, TMC-310911, Verapamil, Clevudine and Elbasvir, which are promising for the treatment of an infectious disease caused by SARS-CoV-2, were examined on the host receptor Angiotensin-converting enzyme 2 (ACE2) and the main protease (PDB6LU7) of SARS-CoV-2 using molecular docking simulation. Results reveal that both proteins ACE2 and PDB6LU7 are in strong inhibition by the drugs and the inhibitory effectiveness is in the order: Clevudine > Triazavirin > TMC-310911 > Elbasvir > Losartan > Verapamil. In particular, the inhibitability highly correlates with the average docking score energy of inhibitory complexes, and drug-protein active interactions. Regarding inhibitory ligands, their polarizability, molecular size, and dispersion coefficient logP are also significant indicators for inhibition potential. The drugs are suggested as valuable resources for selecting potential pharmaceuticals to prevent SARS-CoV-2 invasion into human body given theoretical demonstration of molecular docking simulation.