Molecular Docking Analysis of Potentilla fulgens Polyphenols against Estrogen Receptors Involved in Breast Cancer

Breast cancer is still a major worldwide health issue, which makes the search for new treatment options necessary. Through their interactions with estrogen receptors (ERs), polyphenolic chemicals from Potentilla fulgens may prove to be effective therapeutics for breast cancer treatment. This work investigates this possibility using molecular docking analysis. A curated library of polyphenols was compiled from the PubChem database, ensuring diversity and biological relevance. Crystallographic structures of ERα and ERβ were selected, and molecular docking studies were conducted using the CB-Dock2 server. The results revealed intricate binding affinities, with compounds such as afzelechin, epiafzelechin, epicatechin, and catechin demonstrating robust interactions with both receptors. Structural analysis of cavity pockets in ERα and ERβ unveiled distinct features, highlighting variations in volume, center coordinates, and size. Comparison with the standard tamoxifen indicated nuanced binding patterns, suggesting potential alternatives or complementary agents. Epigallocatechingallate exhibited higher affinity for ERα, while afzelechin (4β→8) epicatechin and epiafzelechin (4β→8) epicatechin showed moderate binding favoring ERβ. These findings provide valuable insights into the molecular interactions of P. fulgens polyphenols with ERs, laying the groundwork for the development of targeted interventions for breast cancer.