Computational Identification of GPCR-Targeting Bioactive Compounds from Ageratum conyzoides for Anti-Aging

Aging is a complex biological process influenced by genetic, environmental, and lifestyle factors. Natural bioactive compounds are increasingly recognized as potential anti-aging agents. Ageratum conyzoides is a medicinal herb enriched with flavonoids, terpenoids, and sterols, which may contribute to its therapeutic potential. In this study, bioactive compounds derived from Ageratum conyzoides targeting G protein-coupled receptors (GPCRs) implicated in aging-related mechanisms were investigated using computational approaches. Molecular docking analysis was employed to evaluate forty phytochemicals against the β2-adrenergic receptor, angiotensin II type 1 (AT1) receptor, and adenosine A2A receptor. Several compounds demonstrated strong binding affinities, includingquercetin-3,7-diglucoside (−10.0 kcal/mol), friedelin (−9.0 kcal/mol), and stigmasterol (−10.3 kcal/mol). These findings suggest that Ageratum conyzoides contains potential ligand candidates capable of modulating G protein-coupled receptors involved in aging-related pathways. To establish biological relevance, further validation through molecular dynamics simulations and experimental studies is warranted.