Agonist potential of estrogen-β receptors from brown algae (Sargassum muticum) as molecular therapy for breast cancer: in-silico approach

Abstract

Breast cancer is a malignant condition characterized by uncontrolled cell growth in breast tissue. Estrogen receptor-β have role as a tumor suppressor, so activating this receptor through specific agonists holds great promise for developing targeted and potential therapeutic agents for breast cancer treatment. This study aims to investigate the potential agonist activity of ten compounds of brown algae (Sargassum muticum) against estrogen-β receptors as candidates for breast cancer treatment through in-silico studies. The study was conducted using computational methods: Lipinski's Rule of Five (RO5) prediction, ADMET prediction, pharmacophore modeling, ligand and receptor preparation, method validation, molecular docking simulation and visualization. The results showed that of the 10 compounds evaluated from brown algae plants, all met the RO5 criteria, so they have potential as oral drug candidates. From the result, eckol compound has the smallest binding energy (-7.85) and inhibition constant (1.77 μM).  Eckol interacts with several amino acid residues similarly to the way hydroxytamoxifen, the natural ligand, binds to estrogen-β. The study shows that Eckol has the potential to act as an estrogen receptor β agonist. However, further research, such as in vitro testing, is needed to confirm this agonistic activity.