物理化学学报 >> 2006, Vol. 22 >> Issue (06): 721-725.doi: 10.3866/PKU.WHXB20060615

研究论文 上一篇    下一篇

三维全息原子场作用矢量用于HEPT类抗艾滋病药物的QSAR研究

仝建波;周鹏;张生万;梁桂兆;田菲菲;李美萍;李声时   

  1. 山西大学化学化工学院, 太原 030006; 重庆大学化学化工学院, 重庆 400044; 生物医学工程教育部与重庆市重点实验室, 重庆 400044
  • 收稿日期:2005-12-13 修回日期:2006-02-28 发布日期:2006-05-31
  • 通讯作者: 张生万;李声时 E-mail:zswan@sxu.edu.cn,zlli2662@163.com

QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF

TONG Jian-Bo;ZHOU Peng;ZHANG Sheng-Wan;LIANG Gui-Zhao;TIAN Fei-Fei;LI Mei-Ping;LI Sheng-Shi   

  1. College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Chongqing 400044, P. R. China
  • Received:2005-12-13 Revised:2006-02-28 Published:2006-05-31
  • Contact: ZHANG Sheng-Wan;LI Sheng-Shi E-mail:zswan@sxu.edu.cn,zlli2662@163.com

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摘要： 采用本实验室新近提出的三维全息原子场作用矢量表征34个1-[(2-羟乙氧)甲基]-6-苯硫基胸腺嘧啶(HEPT)类抗艾滋病药物结构并与其活性建立定量构效关系模型. 采用逐步回归对变量进行筛选后, 运用多元线性回归(multiple linear regression, MLR)建模的复相关系数(R2cum)、交互校验的复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.928、Q2cum=0.883与SD=0.43, 均优于Hancsh报道的值(R2cum=0.911、Q2cum=0.863与SD=0.45). 模型具有良好的稳定性和预测能力, 表明三维全息原子场作用矢量能较好表征该类分子结构信息, 值得进一步推广应用.

关键词: 三维全息原子场作用矢量, 1-[(2-羟乙氧基)甲基]-6-(苯巯基)胸腺嘧啶, 定量构效关系, 抗艾滋病药物

Abstract: A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-34 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT). After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). The cumulative multiple correlation coefficient(R2cum), cumulative leave-one-out cross-validated(Q2cum, and standard error (SD) were R2cum=0.928, Q2cum =0.883, and SD= 0.43, respectively, which were all better than previous report (R2cum=0.911, Q2cum =0.863, and SD= 0.45). The result showed that the model had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.

Key words: Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF), 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine(HEPT), Quantitative structure-activity relationship(QSAR), Anti-HIV drug