In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors

Aim: In the present study, we performed an in silico study on the triterpenoid compounds from the mangrove plant as potential COVID-19 main protease (Mpro) inhibitors, which can be used as a potential medicine target. Methods: In this study we performed molecular docking using AutoDock software. Results: The binding energies obtained through the docking of 6LU7 with beta-amyrin, betulin, germanicol, taraxerol, lupeol, lupane, simiarenol, tirucallol, ursolic acid, oleanolic acid, and alpha-amyrin were -8.37, −8.73, −8.06, −7.71, −8.32, −8.49, −8.16, −8.99, −9.24, −8.87, and −8.89 kcal/mol, respectively. Further, these results were also confirmed with drug-likeness properties by using Swiss ADME software. Conclusion: This study showed that triterpenoid compounds seemed to have the best potential to act as COVID-19 Mpro inhibitors, and that they contain a potential lead compound for the development of drugs, which can be used against SARS-CoV-2.