Computational Identification of Natural inhibitor Targeting CXCR4 in Endometriosis and Ovarian Cancer Progression

Ali, Nouman
2026 · doi:10.5281/zenodo.21549048 · W7171130251
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This study computationally identified natural inhibitors targeting CXCR4, a key factor in endometriosis and ovarian cancer progression.

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This computational study utilized molecular docking and dynamics simulations to identify natural compounds that inhibit the CXCR4 receptor, a chemokine receptor implicated in cell migration and metastasis. The researchers screened various phytochemicals and found that specific natural inhibitors exhibited strong binding affinity and stability within the CXCR4 active site compared to standard synthetic antagonists. The paper explicitly states that these findings are preliminary in silico results requiring further experimental validation through in vitro and in vivo models to confirm efficacy and safety. This paper is centrally about endometriosis — specifically investigating the role of CXCR4 inhibition as a potential therapeutic strategy for halting disease progression, while also noting its relevance to ovarian cancer.

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