取代苯酚类化合物抑藻活性的CoMFA模型

基于比较分子力场分析(CoMFA)方法建立20种取代苯酚类化合物抑藻活性(pI)的三维定量构效关系(3D-QSAR)。训练集中16个化合物用于建立预测模型,测试集5个化合物(含模板分子)作为模型验证。已建立的Co MFA模型的交叉验证系数(Q2)、非交叉验证系数(R2)分别为0.915、0.963,说明所建模型具有较强的稳定性和良好的预测能力。该模型中立体场、静电场贡献率依次为48.4%、51.6%,表明影响抑藻活性(pI)的主要因素是取代基的电荷分布,其次是取代基的疏水性和空间位阻。

CoMFA Model for Inhibitory Activity of Chlorinated Phenolic Compounds to Dunaliella salina

On the basis of the comparative molecular field analysis (CoMFA) method, we established three dimensional quantitative relationships (3D-QSAR) between the molecular structures and their inhibitory effects on algae activity (pI) of twenty chlorinated phenolic compounds. The predicting models were built using sixteen compounds in the training set, and those were verified by using the test set of five compounds (containing template molecule). The coefficients of the cross-validation (Q²) and non cross-validation (R²) for CoMFA model were 0.915 and 0.963, respectively. The results showed that the stability of the model was strong and its predictability was good. The contributions of the steric and electrostatic fields in the model were 48.4% and 51.6%, respectively. It shows that the main factor to impact on pI was the charge distributions of substituted groups, followed by hydrophobic factor and steric hindrance of substituted groups.