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Structure-based virtual screening for plant-based ERbeta-selective ligands as potential preventative therapy against
Liqin Zhao1, Roberta D Brinton
1Department of Molecular Pharmacology & Toxicology and the Program in Neuroscience, School of Pharmacy, University of Southern California, Los Angeles, California 90089, USA.
Abstract:
ERbeta has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ERbeta 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 ERbeta-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 ERbeta over ERalpha.
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