Design, virtual screening and synthesis of PPAR agonists

被引：0
|
作者：
Feng, J [1 ]
Guo, YS
Lu, Y
Guo, ZR
机构：
[1] Chinese Acad Med Sci, Inst Mat Med, Beijing 100050, Peoples R China
[2] Peking Union Med Coll, Beijing 100050, Peoples R China
来源：
ACTA CHIMICA SINICA | 2004年 / 62卷 / 16期
关键词：
PPAR agonist; virtual screening; DOCK;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The PPARs are members of the nuclear hormone receptor super family. A novel virtual library of PPAR agonists by structure-based drug design and combinatorial library method was described. The PPAR-LBD 3D model used for virtual screening was built by the 1K74 and 1K71 crystal structure. After DOCK program screening, which automatically simulated the interaction between the ligands and receptors, the strong-binding virtual compounds were selected and synthesized. Nine new compounds have been synthesized. Three of them exhibitpotent dual PPARalpha/gamma agonist activity as demonstrated by in vitro binding. The activity data offered detailed molecular information for design and synthesis of new compounds.
引用
收藏
页码：1544 / 1550
页数：7
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