IN SILICO INVESTIGATION OF NATURAL PHYTOCONSTITUENTS OF TERMINALIA CHEBULA AGAINST COVID-19

Coronavirus Disease-2019 (COVID-19) caused by the SARS-CoV-2 type of virus has scrambled the entire world with its mortality rate. Since it is a global pandemic, US-FDA endorsed the use of broad-spectrum antiviral medicationremdesivir from Gilead Sciences for its treatment. Recently, Molnupiravir tablets from Merck company got approval from the Britain has attracted the scientific community to find newer agents for the treatment of COVID-19. One of the important validated targets for designing and developing a new drug against COVID-19 is the main protease of SARS-CoV-2. In parallel, the knowledge of traditional medicines has been re-evaluated and can be considered to identify novel and effective approaches for the treatment of COVID-19. In our study, we have selected ten phytoconstituents from Terminalia chebula as potent inhibitors of the enzyme protease. In silico molecular investigation through the use of molecular docking was conducted and determined that constituents such as chebulic acid and corilagin showed strong interactions with the key amino acid residues (Cys145 and His41) with the binding affinities of -6.1kcal/mol and -9.0kcal/mol, respectively. ADMET analysis demonstrated the safety profiles for the identified natural phytoconstituents of Terminalia chebula. The molecular dynamics simulation showed that chebulic acid and corilagin are good candidates as inhibitors.