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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (16): 1627-1630. 上一篇    下一篇

研究论文

DATA类逆转录酶抑制剂的三维定量构效关系

熊远珍1, 陈芬儿*,1,2, 冯筱晴2   

  1. (1复旦大学药学院 上海 200433)
    (2复旦大学化学系 上海 200433)
  • 投稿日期:2005-11-25 修回日期:2006-03-04 发布日期:2006-08-28
  • 通讯作者: 陈芬儿

Three Dimensional Quantitative Structure-Activity Relationship of DATA Analogues as HIV-1 Reverse Transcriptase Inhibitors

XIONG Yuan-Zhen1; CHEN Fen-Er*,1,2; FENG Xiao-Qing2   

  1. (1 School of Pharmacy, Fudan University, Shanghai 200433)
    (2 Department of Chemistry, Fudan University, Shanghai 200433)
  • Received:2005-11-25 Revised:2006-03-04 Published:2006-08-28
  • Contact: CHEN Fen-Er

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被引次数

7 | 1

采用对接方法得到HIV-1抑制剂DATA(二芳基三嗪类)分子的活性构象, 进一步用比较分子场分析(CoMFA)和比较分子相似性分析(CoMSIA)法对DATA类逆转录酶抑制剂(RTIs)的三维定量构效关系(3D-QSAR)进行了研究, 建立3D-QSAR模型, 以指导进一步结构修饰. 用此模型预测了5个DATA类似物, 预测偏差较小, 表明了所建立的模型具有较强的预测能力.

关键词: 三维定量构效关系(3D-QSAR), DATA类似物, 比较分子场分析(CoMFA), 比较分子相似性分析(CoMSIA)

The complex models of a series HIV-1 RTIs of diaryltriazine (DATA) with HIV-1 RT have been obtained by employing molecular docking approach. Using the binding conformation of these DATAs, we build 3D-QSAR models from a comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The results indicate a strong correlation between the inhibitory activ-ity of these DATAs and the steric and electrostatic fields around them, which can be used to modify this kind of compound. In order to test the robustness of the models, we randomized the target values for the set of compounds. The deviation between prediction and experiment is small.

Key words: 3D-QSAR, diaryltriazine, CoMFA, CoMSIA