Identification of Potential Compounds of Green Tea (Camellia sinensis) in Inhibiting SARS-CoV-2: a Multi-Target Approach Based on Molecular Docking

Abstract

SARS-CoV-2 is a new betacoronavirus that has a complex replication pathway through the Mpro, TMPRSS2, and RdRp proteins. This study aims to analyze the potential and molecular mechanisms of catechin-derived compounds from green tea (Camellia sinensis), using a multi-target approach based on molecular docking. Predictions of physicochemical properties and toxicity were analyzed using SwissADME, pkCSM, and Toxtree v3.1.0.1851. Protein and ligand structure preparation used PDB, MolView, and Avogadro. Then, molecular docking was analyzed using AutoDock4 1.5.6 and BIOVIA Discovery Studio. The analysis results showed that the EGCG compound had the best affinity with Mpro (-7.6 kcal/mol) at the cyad catalytic site (His 41 and Cys 145), the CG compound with TMPRSS2 (-7.95 kcal/mol) at the triad catalytic site (His 26 and Ser 441), and the ECG compound with RdRp (-7.51 kcal/mol) at the replication catalytic site (Lys 73 and Phe 219). These results indicate that the catechin compound from green tea has the potential to inhibit SARS-CoV-2 replication in a multi-target manner through the mechanism of inhibition of the catalytic and replication sites, thereby overcoming the complexity of virus replication and avoiding resistance