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

Abstract: The lack of recommended drugs or vaccines to deal with the COVID-19 is the main concern of this pandemic. The approved drugs for similar health problems, drugs under clinical trials, 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 therapeutic target proteins of SARS-CoV-2, i.e., RNA-dependent RNA polymerase (RdRp), angiotensin-converting enzyme 2 (ACE2) and spike glycoprotein (SGp). The obtained results revealed that the phytochemicals showed better dock score in compared to the drugs paracetmol and hydroxychloroquine. Combining the dock score and medicinal properties, we believe the terpenoids based phytochemicals limonin and scopadulcic acid B can be further explored for potential use against COVID-19.