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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (02): 231-238. 上一篇    下一篇

研究论文

肿瘤血管阻断剂黄酮-8-乙酸类衍生物的三维定量关系研究

张莉*,1，林云1，周中振*,2   

  1. (1中国农业大学理学院应用化学系 农业部农药化学与应用技术重点开放实验室 北京 100193)
    (2南方医科大学药学院 广州 510515)
  • 投稿日期:2010-05-21 修回日期:2010-09-04 发布日期:2010-09-17
  • 通讯作者: 张莉 E-mail:zhli.work@gmail.com
  • 基金资助:

    广东省医学科学技术研究基金;广东省自然科学基金

3D-QSAR Studies of Flavone-8-acetic Acid Analoges Disrupting Tumour Blood Vessels

Zhang Li *,1 Lin Yun1 Zhou Zhongzhen*,2   

  1. (1 Key Laboratory of Pesticide Chemistry and Application Technology, Ministry of Agriculture, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193)
    (2 School of Pharmaceutical Sciences, Southern Medical University, Guangzhou 510515)
  • Received:2010-05-21 Revised:2010-09-04 Published:2010-09-17
  • Contact: Li ZHANG E-mail:zhli.work@gmail.com

PDF

1111

被引次数

8

选择了肿瘤血管阻断剂黄酮-8-乙酸类衍生物, 采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法进行三维定量构效关系的研究. 33个化合物建立了预测模型, 6个化合物作为训练集进行模型验证. 其中CoMFA模型的交叉验证系数q2＝0.621, 最佳主成分数为4, 标准偏差spress＝0.345, 非交叉相关系数r2＝0.945, 标准偏差s＝0.131, F＝120.455. CoMSIA模型的交叉验证系数q2＝0.700, 最佳主成分数为5, 标准偏差spress＝0.312, 非交叉相关系数r2＝0.946, 标准偏差s＝0.133, F＝94.193. 计算结果表明, 构建的CoMFA和CoMSIA模型具有良好的预测能力, 可用于指导该类化合物的设计.

关键词: 肿瘤血管阻断剂, 黄酮-8-乙酸, 比较分子力场分析, 比较分子相似性指数分析

Flavone-8-acetic acid analoges disrupting Tumour blood vessels were applied to 3D-QSAR analyses using the comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) methods. Thirty-three compounds were served to establish the predicting models, which were validated by evaluation of the test set of six compounds. The best predictions were obtained with the CoMFA steric, electrostatic fields (q2＝0.621, n＝4, spress＝0.345, r2＝0.945, s＝0.131, F＝120.455) and with the CoMSIA combined steric and hydrophobic fields (q2＝0.700, n＝5, spress＝0.312, r2＝0.946, s＝0.133, F＝94.193). With the guidance of the obtained model, some compounds with high activity would be designed.

Key words: vascular disrupting agents, flavone-8-acetic acid, CoMFA, CoMSIA