Molecular mechanism of isoflavone aglycoside compounds in suppressing endometriosis progression

Yosef Dwi Cahyadi Salan, Aditya Rahman, Abdur Rahman, Muhammad Hadiat Wicaksono, Yakob Togar, Sandra Mahendra, Iwan Darma Putra, Hardyan Sauqi, Eko Suhartono
In: Tropical Journal of Pharmaceutical Research · 2025 · vol. 24(10) , pp. 1287–1297 · doi:10.4314/tjpr.v24i10.9 · W7116662866
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Isoflavone aglycones genistein, daidzein, and glycitein were found to bind strongly to ERβ, EP3, and NF-κB, indicating potential multi-pathway therapeutic targeting for endometriosis.

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This study utilized molecular docking simulations to evaluate the binding affinities of isoflavone aglycones, including genistein, daidzein, and glycitein, against key receptors involved in endometriosis pathogenesis such as ERα, ERβ, TNF-α, NF-κB, and prostaglandin EP3. The results demonstrated that genistein and daidzein exhibited strong binding to estrogen receptor β, surpassing the standard treatment dienogest, while glycitein showed superior affinity for the prostaglandin EP3 and NF-κB receptors associated with inflammation and cell survival. These computational findings indicate that these specific compounds may effectively suppress endometriosis progression by targeting multiple inflammatory and hormonal pathways simultaneously. This paper is centrally about endometriosis — specifically investigating the molecular mechanisms by which dietary-derived isoflavones might inhibit disease progression through receptor interaction.

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Abstract

Purpose: To assess the potential therapeutic efficacy of isoflavone aglycones in suppressing endometriosis progression through multi-pathway targeting. Methods: Using molecular docking simulations, the interactions between genistein, daidzein, and glycitein, with estrogen receptor α (ERα), estrogen receptor β (ERβ), Tumor Necrosis Factor-α receptor (TNF-α), Nuclear Factor-κappa Beta receptor (NF-κB), and prostaglandin EP3 receptor were analyzed and compared to dienogest, a standard treatment. Results: Results indicated that genistein and daidzein showed strong binding affinities to estrogen receptor β, with scores of -8.7 kcal/mol, surpassing dienogest (-8.5 kcal/mol). Glycitein exhibited the highest among other isoflavone aglycones binding affinity to the prostaglandin EP3 receptor (-9.2 kcal/mol), suggesting its potential in reducing inflammation and proliferation in endometriosis. Additionally, glycitein demonstrated the strongest interaction with NF-κB (-6.4 kcal/mol), a key regulator of inflammation and cell survival in endometriosis. Conclusion: The findings suggest that isoflavone aglycones, particularly genistein, daidzein, and glycitein, could serve as effective therapeutic agents for endometriosis by targeting multiple pathways involved in the pathogenesis of endometriosis. Further clinical studies are needed to validate their efficacy and safety in treating endometriosis while preserving reproductive function.
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Abstract

Purpose: To assess the potential therapeutic efficacy of isoflavone aglycones in suppressing endometriosis progression through multi-pathway targeting.

Methods

Using molecular docking simulations, the interactions between genistein, daidzein, and glycitein, with estrogen receptor α (ERα), estrogen receptor β (ERβ), Tumor Necrosis Factor-α receptor (TNF-α), Nuclear Factor-κappa Beta receptor (NF-κB), and prostaglandin EP3 receptor were analyzed and compared to dienogest, a standard treatment.

Results

Results indicated that genistein and daidzein showed strong binding affinities to estrogen receptor β, with scores of -8.7 kcal/mol, surpassing dienogest (-8.5 kcal/mol). Glycitein exhibited the highest among other isoflavone aglycones binding affinity to the prostaglandin EP3 receptor (-9.2 kcal/mol), suggesting its potential in reducing inflammation and proliferation in endometriosis. Additionally, glycitein demonstrated the strongest interaction with NF-κB (-6.4 kcal/mol), a key regulator of inflammation and cell survival in endometriosis.

Conclusion

The findings suggest that isoflavone aglycones, particularly genistein, daidzein, and glycitein, could serve as effective therapeutic agents for endometriosis by targeting multiple pathways involved in the pathogenesis of endometriosis. Further clinical studies are needed to validate their efficacy and safety in treating endometriosis while preserving reproductive function.

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endometriosis

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