Exploring the Mechanism of Wenshen Huatan Quyu Decotion for PCOS Based on Network Pharmacology and Molecular Docking Verification.

Abstract

Objective To identify the active chemical in Wenshen Huatan Quyu Decotion (WHQD) and to explore its possible network interactions with the polycystic ovary syndrome (PCOS). Methods The Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform (TCMSP) and the Bioinformatics Analysis Tool for Molecular Mechanisms in Chinese Medicine (BATMAN-TCM) were used to decompose compound formulations, detect active chemicals and their corresponding target genes, and then convert them into UniProt gene symbols. Meanwhile, PCOS-related target genes were collected from GeneCards to construct a protein-protein interaction (PPI) network, which was further analyzed by STRING online database. Gene Ontology (GO) functional analysis was also performed afterwards to construct the component-target gene-disease network to visualize the correlation between WHQD and PCOS. We then performed an in silico molecular docking study to validate the predicted relationships. Results WHQD consists of 14 single drugs containing a total of 67 chemical components. 216 genes were predicted as possible targets. 123 of the 216 target genes overlapped with PCOS. GO annotation analysis revealed that 1968 genes were associated with biological processes, 145 with molecular functions, and 71 with cellular components. KEGG analysis revealed 146 pathways involved PPI, and chemical-target gene-disease networks suggest that PGR, AR, ADRB2, IL-6, MAPK1/8, ESR1/2, CHRM3, RXRA, PPARG, BCL2/BAX, GABRA1, and NR3C2 may be key genes for the pharmacological effects of WHQD on PCOS. Molecular docking analysis confirmed that hydrogen bonding was the main interaction between WHQD and its targets. Conclusion WHQD exerts its pharmacological effects by improving insulin sensitivity, subfertility, and hormonal imbalance, increasing ovulation rates, which in turn may increase pregnancy rates in patients with significant efficacy.