IDENTIFICATION OF SIRTUIN-ACTIVATING BIOACTIVE FROM TARAXACUM OFFICINALE THROUGH VIRTUAL DISCOVERIES FOR ANTI-AGING AND STRESS RESISTANCE APPLICATIONS

Objective: This study aims to investigate the interactions between sirtuins, a class of NAD+-dependent deacetylases, and bioactive ligands derived from Taraxacum officinale, focusing on their potential to modulate pathways associated with aging and stress resistance. Material and Method: A comprehensive dataset of ligands was compiled from Dr. Duke's Phytochemical and Ethnobotanical Databases, and assessed for ADMETox (absorption, distribution, metabolism, excretion, and toxicity) properties using SwissADME. For virtual screening, AutoDock Vina was employed to perform molecular docking between the active sites of Sirt1-7 enzymes and a library of 51 bioactive compounds from Taraxacum officinale. Finally, BIOVIA Discovery Studio 2024 was utilized for the visualization of protein-ligand interactions. Result and Discussion: The observed protein-ligand interactions highlight the potential of Taraxacum officinale bioactive compounds to modulate sirtuins, which may lead to beneficial effects on metabolic health and cellular resilience. In particular, the compounds such as taraxerol, taraxasterol, and beta-amyrin, appear in top 10 highest having strong interaction to sirtuin protein (Sirt1-7), underscore the significance of Taraxacum officinale bioactive in therapeutic strategies aimed at targeting aging and stress-related conditions. This study serves as a valuable foundation for discovering novel therapeutic agents that target sirtuins to promote healthy aging and enhance stress resilience.