A Narrative Review: Molecular Docking Simulation of Antiviral Drugs as Anti-COVID-19 Candidates

Abstract

COVID-19 is a disease caused by SARS-CoV-2 and since 2020 has become a pandemic by affecting at least millions of people with a mortality rate of over 4 million worldwide. COVID-19 has fourteen drug targets with main protease (Mpro) as the most potential enzyme for inhibition. There is a catalytic dyad in Mpro which is the main key to determine the inhibitory potential of a ligand in COVID-19. Currently, the drug for Mpro inhibition in COVID-19 has not been found. Many articles have been published discussing the interaction and inhibitory potential of drugs against Mpro in COVID-19, so it is necessary to draw a conclusion to select drug candidates with the best potency. PMC and ScienceDirect are two databases used for article screening. Research using molecular docking simulation of Mpro with Gibbs energy parameters and the interaction between the ligand and Mpro is the focus of this review. Compounds that achieve the docking parameters are carefully ranked. There are 28 articles with a total of 118 compounds that achieve the docking parameters ranked. The top three compounds were dihydroergotoxine (ΔG = -10.14kcal/mol), imatinib (ΔG = -10.12kcal/mol), and hyaluronic acid (ΔG = -13.54 kcal/mol) with the highest binding mode and inhibitory potential on catalytic dyads. These compounds need to be considered for further research.