作　　者： ; ; ;

机构地区： 华南理工大学生物科学与工程学院

出　　处： 《分子科学学报》 2012年第4期297-303,共7页

摘　　要： 针对拓扑异构酶Ⅰ抑制剂高喜树碱类化合物,采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)的方法对其进行三维定量构效关系的研究.构建CoMFA模型其q2=0.706,最佳主成分数n=6,非交叉验证系数r2=0.966,标准差S=0.277,F=117.613,立体场和静电场的贡献值分别为0.62和0.38.构建CoMSIA模型其q2=0.696,最佳主成分数n=7,非交叉验证系数r2=0.956,标准差S=0.320,F=74.374,其疏水场和立体场的贡献分别为0.75和0.25.结果显示疏水场和立体场对化合物的活性有较大影响. As a new class of topoisomerase Ⅰinhibitor,homocamptothecin（hCPT） was applied to 3D-QSAR analyses using the comparative molecular field analysis（CoMFA） and comparative molecular similarity index analysis（CoMSIA） methods.Thirty-eight compounds were served to establish the predicting models,The best predictions were obtained with the CoMFA model,q^2=0.706,n=6,r^2=0.966,S=0.277,F=117.613 and with the CoMSIA model q^2=0.696,n=7,r^2=0.956,S=0.320,F=74.374.The results suggest that the hydrophobic field and the steric field are very important for activities.With the guidance of the obtained model,some compounds with high activity would be designed.

关 键 词： 高喜树碱 比较分子力场分析 比较分子相似性指数分析

领　　域： [理学] [理学]