Docking and Drug Discovery Evaluation of Approved Drugs in Drug Bank Database Against COVID-19

Abstract

The approved drugs by the FDA from the drug bank represented a high favorable database in the virtual screening process to discover an efficient medication for COVID-19. In this work, an in-home dataset of 1443 approved drugs by the FDA was virtually screened by docking inside the active site of ACE 2 enzyme and SARS-CoV-2 main protease. The result of some drugs was higher in docking scores than a set of drugs which is currently used as the best available choice in the process for the healing of COVID-19. Moreover, lactose, labetalol, lactulose, and hexoprenaline were bindings at very good docking values at both active sites. These findings led to identifying a hit chemical structure and future modeling study of COVID-19 medication by in-silico drug design and dynamic simulation.