Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome
Abstract
Polycystic ovarian syndrome (PCOS) is a complex reproductive disorder involving dysfunction across multiple hormonal pathways. Current pharmaceutical treatments use a simplistic single-target approach and overlook molecular interactions. This study provides a novel computational perspective revealing the promising potential of the medicinal fruit Annona muricata to target multiple receptors and modulate interconnected hormonal pathways implicated in PCOS. Molecular modeling and evaluations were done on three protein receptors involved in hormonal imbalance. The proteins were taken from the RCSB Protein Data Bank with IDs 1A28, 2AM9, and 3RUK. Over 50% of phytochemicals from Annona muricata were predicted to have binding affinities comparable to reference compounds. Docking and multi-parameter modeling using AutoDock Tools ranked the ligands, identified multi-target active compounds across all three receptors, and analyzed ligand interactions for the multiplex selected two compounds. The ADMETox properties of these phytochemicals were also analyzed. The results demonstrated various ligands with remarkable binding affinities for progesterone, androgen, and abiraterone receptor architectures matching or exceeding native standards, implying possible efficacy for coordinately modulating these interconnected hormonal sites. Detailed structural mapping of emodin and coclaurin uncovered conserved non-covalent interaction patterns, notably hydrogen bonding networks, facilitating the…
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.