Fragment-based discovery of novel pentacyclic triterpenoid derivatives as cholesteryl ester transfer protein inhibitors

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• 作者：Yongzhi Chang ; Shuxi Zhou ; Enqin Li ; Wenfeng Zhao ; Yanpeng Ji ; Xiaoan Wen ; ^{wxagj@126.com} ; Hongbin Sun ; ^{hbsun2000@yahoo.com} ; Haoliang Yuan ; ^{yhl@cpu.edu.cn}
• 关键词：Pentacyclic triterpenoid ; Ursolic acid ; CETP inhibitor ; Molecular modeling ; FBDD
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：27 January 2017
• 年：2017
• 卷：126
• 期：Complete
• 页码：143-153
• 全文大小：1817 K
• 卷排序：126

文摘

Linking of PTs and the active fragment provided a promising lead compound 12e. Compound 12e took a unique CE-mimicking binding mode, different with current known CETP inhibitors. Compound 12e with potent CETP inhibitory activity experimentally validated our molecular modeling. Molecular dynamics simulations explained the detailed differences on CETP inhibitory activity between compound 12b and 12e.