In Silico Study of the Active Compounds of Lindera aggregata (Sims) Kosterm as Anti-coronavirus

Abstract

Background: CoVID-19, caused by a new type of coronavirus named SARS-CoV-2, has become a pandemic. Together with SARS-CoV and MERS-CoV, CoVID-19 is a large global outbreak of coronavirus infection; however, its rate of spread is much higher. Since the vaccines and anti-SARS-CoV-2 have not been found, a faster control mechanism is much needed. Traditional herbs have shown the potential for this purpose, as has been demonstrated by the Chinese Government with a high success rate. One of the herbs used was Lindera aggregata, which is part of the collection in Purwodadi Botanic Gardens. Objectives: Through in silico study, this research aims to reveal the secondary metabolites contained in L. aggregata that have the potential to serve as anti-SARS-CoV-2 medication as well as showcase their inhibitory mechanisms. Methods: The research was conducted through molecular docking analysis of terpenoids and alkaloids contained in the root of L. aggregata, with target proteins 3CLpro, PLpro, Spike, and ACE 2 playing a role in SARS-CoV-2 infection. Result: All analyzed compounds tended to interact with all four target proteins with different binding affinity values, but the interaction seemed stronger with 3CLpro and Spike. Terpenoids, linderane and linderalactone had the strongest interaction tendency with 3CLpro, PLpro, and Spike; the compound norboldine, an alkaloid, had the strongest interaction with ACE 2, with a binding affinity value of -8.2 kcal/mol. Conclusion: Terpenoids and alkaloids contained in the root of L. aggregata, which caused inhibition of adsorption and replication of SARS-CoV-2, could serve as anti-SARS-CoV-2.