Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 53, Issue 14, Pages 5361-5365Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm100369g
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Funding
- New Century Excellent Talents in University [NCET-08-0774]
- 111 Project [B07023]
- National S&T Major Project of China [2009ZX09501-001]
- National Natural Science Foundation of China [90813005]
- 863 Hi-Tech Program of China [2007AA02Z147]
- Shanghai Committee of Science and Technology [08JC1407800]
- Innovation Program of Shanghai Municipal Education Commission [10ZZ41]
- State Key Laboratory of Drug Research
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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 ER beta and antagonists for ER alpha, 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.
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