选择性雌激素受体调节剂
化学
虚拟筛选
雌激素受体
结构相似性
药理学
细胞周期蛋白D1
细胞周期检查点
体外
对接(动物)
计算生物学
细胞周期
药物发现
细胞
生物化学
癌症
内科学
生物
医学
护理部
乳腺癌
作者
Jie Shen,Jing Jiang,Guanglin Kuang,Chengfang Tan,Guixia Liu,Jin Huang,Yun Tang
标识
DOI:10.1016/j.ejmech.2012.04.041
摘要
A number of selective estrogen receptor modulators (SERMs) were discovered from the SPECS database via a simple protocol. Based on two reference SERMs we identified via structure-based virtual screening previously, ligand-based similarity search and molecular docking filtering were conducted to identify novel SERMs from SPECS library. Among the 36 purchased compounds, 21 were confirmed to be active by in vitro assays, and 10 showed dual profile properties, namely as antagonists of ERα and agonists of ERβ. The anti-proliferative potency of these ligands was also evaluated against MCF-7 cell lines. Further investigation of the anti-proliferative mechanism of compound 3a suggested that it induced a G1 cell cycle arrest in ERα positive MCF-7 cell through ERα mediated cyclin D1 down-regulation.
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