Evaluation of aryl amidines/benzimidazoles as potential anti-COVID-19 agents: A computational study

In silico drug design techniques were used to identify several small molecules as potential therapeutics against the coronavirus SARS-CoV-2 which causes COVID-19. A group of approved and experimental drugs containing benzamidine or/and benzimidazoles moieties as key structural motifs were found to have good binding affinity to the viral protease 3CLpro, and the host proteins GRP78 and TMPRSS2. The targeted proteins are attractive drug targets since they are essential to the entry and replication of the virus in host cells. Two of the experimental compounds, bearing the benzimidazole moiety, were found to have stronger binding to the three targeted proteins than the approved drugs (dabigatran, nafomostat, pentamidine). The stronger binding of the compounds is attributed to greater hydrogen bonding, hydrophobic, and pi-pi interactions with the respective targeted proteins