Searching inhibitors for three important proteins of COVID-19 through molecular docking studies

Vardhan, Seshu; Sahoo, Suban K

After the first infected patient detected in Wuhan, China in December, 2019 with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus, the COVID-19 (CO means corona, VI is virus, D is disease, 19 is the year of discovery) disease spread globally due to its high contagious nature and became an ongoing pandemic. Also, the lack of vaccines and efficacious drugs to treat infected patients is a great problem to cope this pandemic. The approved drugs for similar health problems, reported potential drugs but not yet approved clinically or under clinical trial, and molecules from medicinal plants extracts are investigated randomly to deal with the COVID-19 infection. Molecular docking, one of the best approach to search therapeutically potent drugs/molecules in real time with possible hope to apply on COVID-19. In this communication, molecular docking studies of 18 ligands were carried out with the three important proteins of SARS-CoV-2, i.e., RNA-dependent RNA polymerase (RdRp), angiotensin-converting enzyme 2 (ACE2) and spike glycoprotein (SGp). From the obtained results, we observed that all the tested molecules showed better dock score in compared to the hydroxychloroquine claimed to be effective against COVID-19. Combining the dock score and other medicinal properties, we believe the limonin can be further explored for potential use against COVID-19.