ANTIVIRAL EFFECTS OF GARLIC SPICE USED IN ANIMAL PRODUCTS FOR THE DEVELOPMENT OF FUNCTIONAL FOODS

Abstract

The study evaluates the docking scores, LD50 values, toxicity classes, amino acid affinities, bonds, and charges of garlic compounds with crystal structure of Hepatitis B X-Interacting Protein. An in-silico approach was employed to assess the interactions between compounds present in garlic and molecular targets implicated in hepatitis pathogenesis which was sourced from ethnobotanical databases, were prepared using the Ligprep module for molecular docking. The crystal structure of Hepatitis B X-Interacting Protein with PDB ID 3MSH was employed molecular docking using the Glide ligand docking in Schrödinger Suite 2023. The result obtained shows Garlicin, Gallic Acid, 3,4-Dihydroxybenzoic Acid, and 2,4-Dihydroxybenzoic Acid demonstrate strong binding potential with diverse toxicity profiles. Amino acid analysis reveals common interacting residues like ASP 80, suggesting significant roles in ligand binding. Bonds such as salt bridges and pi-pi stacking interactions contribute to ligand affinity, while charge characteristics influence electrostatic interactions with amino acids. Overall, this study identifies Garlicin, Gallic Acid, and 3,4-Dihydroxybenzoic Acid as leading candidates for therapeutic use, demonstrating strong binding potential against virus such as Hepatitis.