Virtual screening and molecular docking of Indonesian phytoconstituents as potential inhibitors of peroxisome proliferator-activated receptor gamma in polycystic ovary syndrome
Abstract
Polycystic ovary syndrome (PCOS) is the most common endocrinology disorder affecting women of reproductive age, characterized by irregular menstruation, androgen overproduction and insulin resistance. Peroxisome proliferator-activated receptor-gamma (PPARG) is one of the essential modulators of ovarian steroid hormone synthesis and lipid metabolism. Precision medicine and targeted therapy have emerged as practical therapeutic approaches, focusing on specific molecules/pathways to minimize side effects and improve outcomes. This study aimed to identify potential Indonesian phytoconstituents that inhibit PPARG both from a pharmacokinetic and pharmacodynamic perspective based on the in silico approach. Data of 6776 phytoconstituents from the Indonesian Medicinal Plant Database were screened for compounds with Pa>0.3 as “Insulin Sensitivity”, “Lipid metabolism”, and “Anti-inflammation” using PASSOnline. We performed pharmacokinetic profile prediction using SwissADME based on Lipinski criteria. Molecular docking was carried out with PPARG as the target proteins, utilizing PyMol, Pyrx, and Discovery Studio to evaluate top-hit compounds with the highest binding affinity. Through in silico screening and molecular docking, Quercitol exhibited superior binding with the protein target compared to the control ligands and metformin. Quercitol also met the Lipinski criteria, showing favourable bioavailability as a drug candidate. Hence, these findings will provide a theoretical basis for…
Read the paper
Related studies
- Increased expression of circulating miRNA-93 in women with polycystic ovary syndrome may represent a novel, non-invasive biomarker for diagnosis
- Identification of key genes associated with polycystic ovary syndrome (PCOS) and ovarian cancer using an integrated bioinformatics analysis
- Identification of key pathways and genes in polycystic ovary syndrome via integrated bioinformatics analysis and prediction of small therapeutic molecules
- Regulation of Androgen Receptor Expression Alters AMPK Phosphorylation in the Endometrium: In Vivo and In Vitro Studies in Women with Polycystic Ovary Syndrome
- Effect of oral administration of low-dose follicle stimulating hormone on hyperandrogenized mice as a model of polycystic ovary syndrome
- Systems pharmacology to investigate the interaction of berberine and other drugs in treating polycystic ovary syndrome
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.