The Identification of certain chemical disruptors of the estrogen receptor α: Structural and docking analyses

Due to the active role of estrogen receptor α (ERα) in certain breast cancer, finding possible ERα antagonists is important for lowering growth rate ERα-motivated cancer cells. Here, current work was conducted computationally find inhibitors based on use docking methods. The three-dimensional (3D)-ERα structure freely docked with 3D ligands, including milbemycin_A3_5-oxime (MA), Baloxavir marboxil (BM), tadalafil (TF), sesamol (SM), raspberry ketone (RK), guaiacol (GuC), proanthocyanidins (PAC), epicatechin (EC), and catechin (CC). results protein-ligand binding affinity values (kcal/mol) revealed following; MA= -9.7, TF= -8.5, BM= -8.2, PAC= -8.1, CC= -7.5, EC= -7.2, RK= -6.1, SM= -5.7, GuC= -4.8. According above-mentioned data, milbemycin_A3_5-oxime, tadalafil, marboxil, show highest affinity, which can further be studied vitro vivo their proposed activity. In addition, catechin, epicatechin, ketone, sesamol, also investigated anti-ERα activity, some structural modification ligand molecules performed increase action, if they low ERα-based blocking via research.