Abstract

PHYTOCHEMICAL SCREENING AND MOLECULAR DOCKING ANALYSIS OF TURNERA SUBULATA PHYTOCONSTITUENTS AGAINST MULTIPLE THERAPEUTIC TARGETS IN POLYCYSTIC OVARY SYNDROME

Gayathri S., Meena Jesiliya A, Manikandan K*, Pavana Kumari D, Sadhu Sundar Singh S., Thirisha M.

ABSTRACT

Background: Polycystic Ovary Syndrome (PCOS) is a complex endocrine disorder characterized by hyperandrogenism, ovulatory dysfunction, and metabolic disturbances. Turnera subulata, traditionally used for reproductive ailments, contains various bioactive phytoconstituents that may offer therapeutic benefits. Objective: This study aimed to evaluate the phytochemical profile of Turnera subulata and investigate the binding potential of its primary phytoconstituents against key molecular targets involved in PCOS pathophysiology using in silico molecular docking. Methodology: Aqueous extracts of T. subulata leaves and stems were subjected to preliminary phytochemical screening. Seven therapeutic targets—AKR1C3, AKT1, StAR, Insulin Receptor (IRK), CYP19A1, PPARγ, and 17β-HSD1—were selected for molecular docking simulations using AutoDock Vina. Six major phytoconstituents (beta-sitosterol, stigmasterol, oleic acid, palmitoleic acid, iso-ferulic acid, and vitexin-2-rhamnoside) were screened. Results: Phytochemical screening confirmed the presence of alkaloids, saponins, glycosides, flavonoids, steroids, tannins, and phenols. Molecular docking revealed that stigmasterol exhibited the highest binding affinity against AKR1C3 (-12.0 kcal/mol), AKT1 (-11.8 kcal/mol), IRK (-8.8 kcal/mol), CYP19A1 (-8.99 kcal/mol), and PPARγ (-9.30 kcal/mol). Beta-sitosterol showed superior binding to the StAR protein (-10.20 kcal/mol), while vitexin-2-rhamnoside was the top binder for 17β-HSD1 (-10.0 kcal/mol). Conclusion: The phytoconstituents of Turnera subulata, particularly stigmasterol and beta-sitosterol, demonstrate significant multi-target potential against PCOS. These findings provide a computational basis for the traditional use of T. subulata and suggest its potential as a source of natural leads for PCOS management.

Keywords: Polycystic Ovary Syndrome, Turnera subulata, Molecular Docking, Stigmasterol, Hyperandrogenism, Insulin Resistance.