International Journal For Multidisciplinary Research

E-ISSN: 2582-2160   •   Impact Factor: 9.24

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In-Silico Identification of Phytochemical Modulators Targeting Estrogen Receptor Alpha for Endometrial Carcinoma Therapy

Author(s) Mustake Ahmed Robin, Rubel Sarder, Sujon Ahmed, Israt Jahan Ira, T. S. Farah Mousumi, Tanbirul Azim Maharaj, Kazi Ashfak Ahmed Chowdhury
Country Bangladesh
Abstract There are major therapeutic problems connected with hormone receptor-positive cancer, which is driven by estrogen receptor alpha (ERα). These challenges arise because of the resistance and side effects associated with conventional medications such as Tamoxifen. The purpose of this study is to identify novel phytochemical-based modulators that target the ERα ligand-binding domain (PDB ID: 3ERT) by utilizing an in-silico technique. Utilizing PyRx in conjunction with AutoDock Vina, a library consisting of 1,346 phytochemicals from the Indian Medicinal Plants, Phytochemistry, and Therapeutics (IMPPAT) database was screened for molecular docking. Among the leading contenders are luteoxanthin (-10.9 kcal/mol), 2,3-diphenylbenzofuran (-10.2 kcal/mol), alpha-carotene (-10.3 kcal/mol), and sesaminol (-9.7 kcal/mol). surpassed Tamoxifen (-7.0 kcal/mol) in terms of binding affinity, engaging important residues such as MET421, ASP451, LEU387, and ARG394 through hydrogen bonds and hydrophobic interactions, according to the findings of an analysis conducted with BIOVIA Discovery Studio. With the use of SwissADME and pkCSM, pharmacokinetic and toxicity profiles were evaluated, and the results showed that there was a high gastrointestinal absorption (more than 90 per cent), that Lipinski's Rule of Five was followed, and that there were minimal toxicity risks. To assess the stability of the binding process, 100-nanosecond molecular dynamics simulations were carried out using GROMACS. The results demonstrated stable relative mean square deviation (RMSD) values ranging from 0.25 to 0.29 nanometres. Additionally, consistent metrics were observed for RMSF, radius of gyration, hydrogen bonding, SASA, PSA, and MOLSA, thereby confirming the structural compatibility of the compounds with ERα. Based on these findings, the phytochemicals that have been found serve as promising leads for the development of selective ERα modulators that have the potential to increase both efficacy and safety in comparison to the medicines that are currently being utilised. Through the integration of traditional phytomedicine with contemporary computational techniques, this study provides a robust pathway for drug development. In the future, efforts will be aimed towards experimental validation in order to advance these candidates into feasible treatments for ERα-positive cancer.
Keywords Estrogen Receptor Alpha, Endometrial Carcinoma, Phytochemicals, Molecular Docking, Molecular Dynamics Simulation
Field Computer > Artificial Intelligence / Simulation / Virtual Reality
Published In Volume 7, Issue 6, November-December 2025
Published On 2025-12-09
DOI https://doi.org/10.36948/ijfmr.2025.v07i06.62514
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E-ISSN 2582-2160
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