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

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Zhao L, Brinton RD

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

J Med Chem. 2005 May 19;48(10):3463-6.

PubMed ID
15887952 [ View in PubMed
]
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.

DrugBank Data that Cites this Article

Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
GenisteinEstrogen receptor alphaIC 50 (nM)4660N/AN/ADetails
GenisteinEstrogen receptor betaIC 50 (nM)98.7N/AN/ADetails
ProgesteroneEstrogen receptor alphaIC 50 (nM)>1000N/AN/ADetails