Exploring Phytochemicals of Ficus religiosa against Corona Virus Protein using Molecular Modeling Techniques

Abstract

The current worst pandemic situation is brought about by novel Severe acute respiratory syndrome coronavirus 2 causing Covid-19 disease. The world fights against it with vaccines, self-sanitation techniques and drugs like ribavirin, beta-interferon and remdesivir which has not solved the problem to the desired extent. With technical and scientific developments in molecular biology field, though the genome and proteome of the organism is explored, potent drugs against it is still not found for the past one and half years. Many studies are being carried out to identify efficient anti-viral drugs against it. This present study is undertaken to explore phytochemicals of Ficus religiosa an Indian Medicinal plant to identify lead molecules against 3Chymotrypsin‐like protease (3CLpro), a known target in this organism. 24 phytochemicals of Ficus religiosa are screened against 3CLpro by molecular docking analysis using PyRx tool and the top 15 compounds were considered based on their binding affinity. The interacting residues of the target with these compounds were analyzed and the top six compounds were selected. Finally, based on the pharmacokinetics study and toxicity profile analysis done to predict the drug-likeliness of the six phytochemicals, Kaempeferol, Quercetin and Sitosterol Glucoside were identified as potent inhibitors against 3CLpro. These molecules can be considered as leads in the development of therapeutics against this deadly virus.