Uji Aktivitas Senyawa Bahan Alam terhadap Enzim Mpro pada SARS-CoV-2 Secara In Silico

Abstract

Abstract Background: More than 200 countries have experienced more than 30 million positive cases of COVID-19, with a death rate of over 1 million. More than 300 thousand cases of COVID-19 have been confirmed in Indonesia, with 11 thousand deaths recorded in September 2020. The drugs currently used include azithromycin, remdesivir, oseltamivir, and nelfinavir. However, these drugs are reported to have shortcomings, so further research is needed to find the active compounds to suppress COVID-19 effectively. In terms of finding active compounds that can act as antiviral agents for SARS-CoV-2, phytochemical studies of compounds from natural ingredients are continuously being carried out. Phentermin, luteoline-7-galactoside, maslinic acid, glizirizinic acid, plantaricin, terpineol, guaiol, linalool, scutellarine-7-galactoside, and galocatechin have been shown to inhibit the ACE-2 protein which is the entry point for SARS-CoV-2 in the epithelial cells of the human respiratory system. Objective: The study was conducted to discover the other potential of these natural compounds against the virus through interactions with the Mpro enzyme as an essential part of viral replication and transcription. Methods: The study was conducted with a molecular docking simulation of the test compound against the Mpro enzyme (http://www.rscb.org, PDB ID: 6LU7). Results: Maslinic acid is the compound with the most potential interaction with Mpro with a Gibbs free energy of -8.73 kcal/mol, inhibition constant of 0.40 µM, and hydrogen bond interaction with the catalytic residue of Mpro, Cys145. Conclusion: Maslinic acid is the compound with the highest potentials for the Mpro in SARS-CoV-2. Keywords: COVID-19, in silico, Mpro, molecular docking simulation