Effects of Mono- (2-ethylhexyl) phthalate and Phthalic Acid Monobenzyl Ester on endometriosis using network toxicology, machine learning and molecular docking techniques

Wu Q, Qi Wu, Sun YM, Yu Sun, Yu Meng Sun, Qiong Hua Liu, Liu QH, Qiong Liu, Zhao XY, Xiao‐Jun Zhao, Xing Yue Zhao, Li Z, Ze Li, Li Xu, Xu L, Shi W, Wei Shi
Reproductive toxicology (Elmsford, N.Y.) · 2025 · vol. 137 , pp. 109024 · doi:10.1016/j.reprotox.2025.109024 · PMID:40769497 · W4413048334
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This study employed network toxicology, machine learning, and molecular docking to investigate the effects of mono-(2-ethylhexyl) phthalate and phthalic acid monobenzyl ester on endometriosis.

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Abstract

Phthalate metabolites Mono- (2-ethylhexyl) phthalate(MEHP) and Phthalic Acid Monobenzyl Ester (MBZP) are widely present in the environment, can interfere with the endocrine system and accumulate in human tissues, and are closely related to the occurrence and development of endometriosis. In this study, by integrating multiple databases such as ChEMBL and STITCH, 503 human target genes of the two metabolites were screened out. After intersection with 1735 genes related to endometriosis, a core gene set of 50 was obtained. GO and KEGG enrichment analyses revealed that these genes were mainly involved in pathways such as arachidonic acid metabolism, IL-17 signaling pathway, cell burial, and complement-coagulation cascade reaction, and were involved in the processes of survival, migration, and fibrotic remodeling of ectopic endometrial cells driven by oxidative stress. Through the construction of PPI networks and the validation of machine learning models, ACE, MMP2, PPARG and SERPINE1 were identified as key hub proteins.The diagnostic ability AUC of each single gene reaches 0.80.Molecular docking experiments confirmed that MEHP and MBZP have high affinity (ΔG - 8.5 to - 6.3 kcal/mol) for the above-mentioned proteins, providing atomic-level evidence for their molecular regulatory mechanisms. This study systematically elucidated the multi-level mechanisms of endometriosis caused by phthalate exposure and proposed a precise diagnostic strategy based on core genes, providing new ideas for the prevention and targeted treatment of diseases related to environmental pollutants.

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Condition tags

endometriosis

MeSH descriptors

Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate Diethylhexyl Phthalate

Citation neighborhood

Papers in the corpus that this work cites (lower rings, blue) and that cite this one (upper rings, green). Dot size scales with the paper's in-corpus citation count — bigger dot = more influential within the endo/adeno field. Click a dot to open that paper. [ expand to 2 hops ] — adds papers reached through this work's immediate citers/citees. Heavier; up to 60 extra dots.

References (60)

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