基于分子电性距离矢量的酚类结构与活性关系

Quantitative Structure-activity Relationship of Substituted Phenol Based on Molecular Electronegative Distance Vector

为分析取代苯酚定量结构与生物活性关系(QSAR),根据非氢原子相对电负性和非氢原子间距离计算得到25种取代苯酚的分子电性距离矢量(MEDV),采用多元线性回归(MLR)方法建立取代苯酚MEDV与生物活性的6变量模型。结果表明,所建模型相关系数(R)为0.676,对25种取代苯酚类化合物毒性的预测值与实验值能较好吻合。因此,所建模型以MEDV作为描述子进行OSAR研究具有一定的预测能力。

Molecular electronegative distance vector method （MEDV） was used to describe the chemical struc- ture of 25 substituted phenols. The MEDV descriptors were calculated through relative electronegativity and relative distance of the non - hydrogen atoms in the molecular structures of substituted phenols. The quantita- tive structure -activity relationship （QSAR） model of 6 variables of the substituted phenols was built up by multiple linear regression （MLR）. The results showed that the correlation coefficients （R） of molecular mod- el was 0. 676, and the predicted and observed toxicities of most studied compounds had been proved to be in accord. As a result, the model constructed by MEDV for the study of QSAR can provide favorable predictive ability.