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

Liqin Zhao·Roberta D Brinton
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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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AgingBenzopyransBinding SitesBinding, CompetitiveDatabases, FactualEstrogen Receptor alphaEstrogen Receptor betaFluorescence PolarizationGenisteinHumansLigandsModels, MolecularNeurodegenerative DiseasesNeuroprotective AgentsPhytoestrogensPlantsProtein ConformationQuantitative Structure-Activity RelationshipJournal ArticleResearch Support, Non-U.S. Gov'tResearch Support, U.S. Gov't, P.H.S.

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Liqin Zhao, Roberta D Brinton. 2005-05-19. Structure-based virtual screening for plant-based ERbeta-selective ligands as potential preventative therapy against age-related neurodegenerative diseases.. https://doi.org/10.1021/jm0490538

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