高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (3): 401.

• 论文 • 上一篇    下一篇

紫杉醇衍生物的三维定量构效关系研究

石炳兴1, 梁世乐1, 元英进1, 孙命2, 缪方明2   

  1. 1. 天津大学生化工程系, 天津 300072;
    2. 天津师范大学晶体化学研究所, 天津 300074
  • 收稿日期:1999-05-28 出版日期:2000-03-24 发布日期:2000-03-24
  • 通讯作者: 元英进(1963年出生),男,博士,教授,从事有机药物研究.
  • 基金资助:

    教育部跨世纪人才培养基金;天津市重大攻关项目基金(批准号:9831181)

Studies on the Quantitative Structure activity Relationships of Paclitaxel Analogues

SHI Bing-Xing1, LIANG Shi-Le1, YUAN Ying-Jin1, SUN Ming2, MIAO Fang-Ming2   

  1. 1. Department of Biochemical Engineering, Tianjin University, Tianjin 300072, China;
    2. Institute of Chemical Crystallography, Tianjin Normal University, Tianjin 300074, China
  • Received:1999-05-28 Online:2000-03-24 Published:2000-03-24

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被引次数

39

摘要： 利用比较分子力场分析(CoMFA)方法对98个紫杉醇衍生物的三维定量构效关系(3D-QSAR)进行了分析,发现影响其活性的立体能与静电能之比为61.6/38.4.进一步分析表明,C-13侧链基团的改变对其活性影响较大,尤其是2'-OH对保持活性是至关重要的;而母环其它位置取代基的改变对活性影响较小.该模型交叉验证rcv2=0.714,非交叉验证r2=0.901;以此模型对验证组10个化合物活性进行预测,rpred2=0.812,表明模型具有很好的预测能力,对紫杉醇的改性或新类似物的合成具有指导意义.

关键词: 紫杉醇衍生物, 比较分子力场分析, 三维定量构效关系

Abstract: Aseries of 98 paclitaxel analogues were investigated using the comparative molecular field analysis(CoMFA) and a high predictive 3D QSARmodel with a significant cross validated rcv2, conventional r2, and predictive rpred2. equaling to 0.714, 0.901, 0.812, respectively was obtained. It revealed that the changes of the C-13 side chain groups, especially 2'-OH, affected the activity significantly and others did less relatively. It also showed that the model was significant for the research and development of novel paclitaxel analogues to reduce the blind flight during drug designing.

Key words: Paclitaxel analogues, CoMFA, 3D-QSAR

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