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Build a Pharmacophore Model of HMG-CoA Reductase Inhibitors Using Distance Comparison Method
Author(s): 
Pages: 101-104
Year: Issue:  5
Journal: World Science and Technology-Modernization of Traditional Chinese Medicine

Keyword:  HMG-CoA还原酶抑制剂药效团距离比较法模板分子;
Abstract: 目的:考察不同模板分子对距离比较法(DIStance COmparison,DISCO)构建HMG-CoA还原酶抑制剂药效团模型的影响.方法:以MDDR数据库中作用于大鼠肝细胞的13个HMG-CoA还原酶抑制剂为训练集,将活性最高的6个活性分子运一作为模板分子,用DISCO方法构建的HMG-CoA还原酶抑制剂三维药效团模型和比较分子力场分析法(Comparative Molecular Field Analysis,CoMFA)进行分析.结果:最优HMG-CoA还原酶抑制剂药效团模型包含两个氢键受体和两个疏水中心,其模板分子的刚性和活性适中.结论:利用DISCO方法构建药效团模型时,合理选择模板分子是保证药效团可靠的关键因素之一.
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