Zhang Tao, Zhou Jun-Hong, Shi Liang-Wei, Zhu Rui-Xin, Chen Min-Bo
Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai 200032, PR China.
Bioorg Med Chem Lett. 2007 Apr 15;17(8):2156-60. doi: 10.1016/j.bmcl.2007.01.079. Epub 2007 Jan 31.
The farnesoid x receptor (FXR) has become a potential drug target for treating cholesterol-related and bile acid-related diseases recently. In this paper, 3-dimensional quantitative structure-activity (structure-affinity and structure-efficacy) relationships are investigated for a series of non-steroidal agonists (fexaramine series) by using the comparative molecular field analysis (CoMFA), where molecular docking method (FlexX) is employed to construct molecular superimposition maps. A proposal to design some new agonists is discussed lastly.
法尼醇X受体（FXR）最近已成为治疗胆固醇相关和胆汁酸相关疾病的潜在药物靶点。本文采用比较分子场分析（CoMFA）方法，对一系列非甾体激动剂（非瑟甾胺系列）进行三维定量构效（结构亲和力和结构效能）关系研究，其中采用分子对接方法（FlexX）构建分子叠加图。最后讨论了设计一些新激动剂的建议。
