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IDENTIFICATION OF THERAPEUTIC TARGETS FOR POLYCYSTIC OVARY SYNDROME USING NETWORK PHARMACOLOGY AND COMPUTER SIMULATIONS

ISHA ZAFAR 1, MUNAZZAH MALIK 1, MIAN MUHAMMAD MUBASHER 2, MUHAMMAD TARIQ 3, QURBAN ALI 4#*, AJAZ AHMAD 5, MUHAMMAD BILAL 1#, SHIMING HAN 6#

1 Centre for Applied Molecular Biology, University of the Punjab, Lahore, Pakistan
2 Department of Information Technology, University of the Punjab, Lahore, Pakistan
3 National Centre of Excellence in Molecular Biology (CEMB), University of the Punjab, Lahore, Pakistan.
4 Department of Plant Breeding and Genetics, Faculty of Agricultural Sciences, University of the Punjab, Lahore, Pakistan
5 Department of Clinical Pharmacy, College of Pharmacy, King Saud University, 11451 Riyadh, Saudi Arabia
6 School of Biological Sciences and Technology, Liupanshui Normal University, Liupanshui 55300, China

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This research aimed to identify therapeutic targets for polycystic ovary syndrome (PCOS) using network pharmacology. Phytochemicals were screened for ADMET properties and potential targets using Swiss Target Prediction, GeneCards and DisGNet. Enrichment analysis was performed with DAVID, and protein interactions visualized with Cytoscape. A Drug- Compounds-Genes-Disease network identified key therapeutic genes, which were further validated by molecular docking and 200 ns molecular dynamics simulations using GROMACS. The study identified three target genes (ESR1, PPARG and EGFR) and two phytochemicals (6 Prenylnaringenin and Schisandrol A) with potential therapeutic abilities for PCOS. Strong binding interactions between these targets and phytochemicals suggest their potential in PCOS treatment. MD simulations validated these findings. ESR1, EGFR and PPARG play significant roles in PCOS pathophysiology, highlighting their relevance as therapeutic targets.