Study In-Silico Oleanane Triterpenoids in Aquilaria spp. as a Covid-19 Antiviral

Abstract

Covid-19, a disease characterized by Severe Acute Respiratory Syndrome, is caused by Coronavirus-2 (SARS-CoV-2). This virus causes tissue damage and a decrease in the respiratory system. Agarwood (Aquilaria spp) is a plant that has various pharmacological activities, including relieving respiratory diseases. One of the several secondary metabolites reported in Aquilaria spp. is oleanane triterpenoids, suspected of having antiviral activity. This research was aimed to determine the potential of oleanane triterpenoids from Agarwood as a covid-19 antiviral by in silico study. The research methods were molecular docking, prediction of Lipinski rules of five, and prediction of ADME. As a receptor, main protease (Mpro) Covid-19 was used. The four oleanane triterpenoid compounds in Agarwood demonstrated a higher affinity for the main protease covid-19 (ΔG 11-oxo-β-amyrin = -9.8 kcal/mol, ΔG hederagenin-an = -9.6 kcal/mol, ΔG 3β-acetoxyfriedelane = -9.4 kcal/mol, ΔG ursolic acid = -9.5 kcal/mol) than Lopinavir (ΔG = -6.2 kcal/mol) and Remdesivir (ΔG = -7.2 kcal/mol). The major amino acids involved in ligand and receptor interactions are methionine 49 and 165, proline 168, glutamine 189, arginine 188, and threonine 25. According to the prediction of Lipinski's rule of five and ADME, hederageninan is potential for development as oral medicine.