ADME predictions and molecular docking study of some compounds and drugs as potential inhibitors of COVID-19 main protease: A virtual study as comparison of computational results

Abstract

There is an urgent need for a drug to be used against COVID-19, which negatively affects human life worldwide and causes pandemic leading to the death of many people. Although some drugs are included in the treatment protocols of health institutions, there are currently no specific drugs against COVID-19 or are unknown, and effective treatment options remain very limited. Since designing a novel drug and testing its pharmacological properties may take long years, here we used a faster virtual study approach for some of our compounds with different chemical structures against COVID-19. Moreover, we included some drugs in this study and compared in silico results obtained. The activity potentials of these compounds were further evaluated through molecular docking studies with AutoDock4 and AutoDock Vina software. Among all the compounds studied, compounds 1a, 1b, and 1c demonstrate significant activity like other prodrugs, particularly against COVID-19. The most promising compound 1a has appropriate ADME prediction values and high binding affinity as a potential inhibitor of COVID-19 main protease.