Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (9): 1688-1693. Previous Articles     Next Articles

Original Articles

抗艾滋病药物环尿素类化合物的结构表征及其生物活性的定量预测

周丽平;周永华;刘树深;李志良   

  1. 重庆大学化学化工学院.重庆(400044);重庆大学生物工程学院.重庆(400044)
  • 出版日期:2002-09-15 发布日期:2002-09-15

Structural Characterization of Cyclic Ureas through MEDV and Anti- HIV Activity Prediction by QSAR

Zhou Liping;Zhou Yonghua;Liu Shushen;Li Zhiliang   

  1. College of Chemistry and Chemical Engineering, Chongqing University. Chongqing(400044);Institute of Biomedical Engineering, Chongqing University.Chongqing(400044)
  • Online:2002-09-15 Published:2002-09-15

A novel set of structural descriptors with ten elements, called the hydrogen-association classified molecular electrongativity-distance vector (H-MEDV), has been developed according to classification of hydrogen connection for various local atoms in the molecules under examination. The H-MEDV vector was then used to describe the chemical structure of 22 cyclic ureas and reasonable molecular modeling results were achieved with a very high correlation coefficient (R = 0.971) by a multiple linear regression (MLR). Another predictive model was constructed with a quite high correlation coefficient (R = 0.938) by selecting five parameters from all ten elements mentioned above in the H-MEDV vector of the former model through a stepwise multiple regression (SMR). The performance of the reduced five-parameter model was tested through cross-validation by the leave-one-out procedure (LOO) and satisfactory results were obtained with a fairly resemble correlation coefficient (R = 0.908), which shows the estimation stability and predictive ability of the model based on the H-MEDV descriptors.

Key words: cyclic ureas, AIDS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

CLC Number: