Abstract
With virtual screening based on a structure optimized through molecular dynamics (MD) and bioassays, 18 potent ligands of estrogen receptor (ER) beta were discovered from 70 purchased compounds here. Among them, dual profile was observed in two ligands (1a and 1b), as agonists for ERbeta and antagonists for ERalpha, and they might serve as lead compounds for selective ER modulators. The results also suggest that structures optimized through MD are applicable to lead discovery.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Animals
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Antineoplastic Agents / chemistry*
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Antineoplastic Agents / pharmacology
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CHO Cells
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Cell Line, Tumor
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Cell Proliferation / drug effects
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Cricetinae
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Cricetulus
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Databases, Factual
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Drug Screening Assays, Antitumor
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Estrogen Receptor alpha / agonists*
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Estrogen Receptor alpha / antagonists & inhibitors*
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Estrogen Receptor beta / agonists*
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Estrogen Receptor beta / antagonists & inhibitors*
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Humans
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Ligands
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Models, Molecular
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Molecular Dynamics Simulation
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Selective Estrogen Receptor Modulators / chemistry*
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Selective Estrogen Receptor Modulators / pharmacology
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Structure-Activity Relationship
Substances
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Antineoplastic Agents
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Estrogen Receptor alpha
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Estrogen Receptor beta
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Ligands
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Selective Estrogen Receptor Modulators