高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (11): 2010.

• 论文 • 上一篇    下一篇

2(1H)-喹啉-2,4-二酮类化合物抗小麦锈病的3D-QSAR研究

王建国, 符新亮, 王有名, 马翼, 李正名, 张祖新   

  1. 南开大学元素有机化学研究所, 元素有机化学国家重点实验室, 天津 300071
  • 收稿日期:2002-09-26 出版日期:2003-11-24 发布日期:2003-11-24
  • 通讯作者: 李正名(1931年出生),男,教授,博士生导师,中国工程院院士,主要从事农药化学和有机化学研究.E-mail:zml@nanka.iedu.cn E-mail:zml@nanka.iedu.cn
  • 基金资助:

    国家“八六三”农业与生物技术项目(批准号:2001AA235011B);天津市科委基础研究基金资助

3D-QASR Study of Quinoline-2,4-dione Derivatives Against Wheat Leaf Rust

WANG Jian-Guo, FU Xin-Liang, WANG You-Ming, MA Yi, LI Zheng-Ming, ZHANG Zu-Xin   

  1. State Key Laboratory of Elemento-Organic Chemistry, Elemento-Organic Chemistry Institute, Nankai University, Tianjin 300071, China
  • Received:2002-09-26 Online:2003-11-24 Published:2003-11-24

PDF (PC)

被引次数

11

摘要： 用比较分子力场分析(CoMFA)方法和比较分子相似性指数分析(CoMSIA)方法研究了21个2(1H)-喹啉-2,4-二酮类化合物抗小麦锈病的三维定量构效关系(3D-QSAR),发现用CoMFA方法可以找到最佳的3D-QSAR模型,并通过量子化学从头计算的方法研究了不同活性化合物的前线轨道及静电势分布图的差异.所得构效关系模型为发现更高活性的化合物提供理论指导.

关键词: 喹啉-2, 4-二酮类化合物, 3D-QSAR, CoMFA, CoMSIA, 从头计算

Abstract: Comparative Molecular Field Analysis(CoMFA) method and Comparative Molecular Similarity Indices Analysis(CoMSIA) method were applied to study the three dimentional quantitative structure activity relationship(3D-QSAR) of 21 compounds of 2H-quinoline-2,4-dione derivatives against wheat leaf rust.The best 3D-QSAR model could be obtained by using CoMFA approach with a cross-validated q2of 0.638.Ab initio quantum chemistry method was also used to study the frontier molecular orbital and electrostatic potential of the compounds with high activities, while HOMO might play an important role when the carbonyl oxygen in the compounds forming H-bonds with the receptor, which contributed to their bioactivity.The resulted QSAR model provided a guidance to design more potent compounds.

Key words: 2H-Quinoline-2,4-diones derivatives, 3D-QSAR, CoMFA, CoMSIA, Ab initio calculation

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