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.
Publication types
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Research Support, Non-U.S. Gov't
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Research Support, U.S. Gov't, P.H.S.
MeSH terms
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Aging
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Benzopyrans / chemical synthesis
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Benzopyrans / chemistry
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Binding Sites
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Binding, Competitive
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Databases, Factual
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Estrogen Receptor alpha / chemistry
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Estrogen Receptor beta / chemistry*
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Fluorescence Polarization
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Genistein / chemistry
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Humans
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Ligands
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Models, Molecular
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Neurodegenerative Diseases / drug therapy
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Neuroprotective Agents / chemical synthesis*
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Neuroprotective Agents / chemistry
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Phytoestrogens / chemical synthesis*
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Phytoestrogens / chemistry
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Plants / chemistry*
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Protein Conformation
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Quantitative Structure-Activity Relationship
Substances
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Benzopyrans
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Estrogen Receptor alpha
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Estrogen Receptor beta
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Ligands
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Neuroprotective Agents
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Phytoestrogens
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Genistein