基于结构的虚拟筛选发现雌激素受体β的有效配体。
Discovery of potent ligands for estrogen receptor beta by structure-based virtual screening.
机构信息
Department of Pharmaceutical Sciences, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
出版信息
J Med Chem. 2010 Jul 22;53(14):5361-5. doi: 10.1021/jm100369g.
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.
通过基于结构优化的分子动力学（MD）和生物测定的虚拟筛选，从 70 种购买的化合物中发现了 18 种雌激素受体（ER）β的有效配体。其中，两种配体（1a 和 1b）表现出双重特性，即作为 ERβ的激动剂和 ERα的拮抗剂，它们可能成为选择性雌激素调节剂的先导化合物。结果还表明，通过 MD 优化的结构适用于先导化合物的发现。
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