Structure-based virtual screening for plant-based ERβ-selective ligands as potential preventative therapy against age-related neurodegenerative diseases

ER beta has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ER beta LBD bound with genistein, computer-aided. structure-based virtual screening against a natural source chemical database was conducted to determine the occurrence of plant-based ER beta-selective ligands. Twelve representative hits derived from database screening were assessed for their binding profiles to both ERs, three of which displayed over 100-fold binding selectivity to ER beta over ER alpha.