几种酚衍生物对青海弧菌Q67毒性的3D-QSAR研究

测定了16种酚衍生物对青海弧菌(Q67)的半致死浓度EC50(mol·L-1),通过比较分子力场分析方法(CoMFA)和比较分子相似性指数分析方法(CoMSIA),对16种酚衍生物的毒性进行了三维定量结构-活性相关(3D-QSAR)研究,建立了CoMFA和CoMSIA模型.其中CoMFA模型交叉验证相关系数Q2=0.703,非交叉验证相关系数R2=0.983,F检验值F=178.635;CoMSIA模型交叉验证相关系数Q2=0.588,非交叉验证相关系数R2=0.946,F检验值F=52.074,所建立的模型均有较强的稳定性和良好的预测能力.通过分析比较CoMFA和CoMSIA的三维等势图,全面直观地了解了酚衍生物的结构对致毒性的影响.在酚类化合物毒性作用过程中,化合物的氢键供受体特性因素起主要作用,其次是取代基的电负性和疏水性特征.

3D-QSAR study on the toxicities of phenol derivatives to Vibrio-qinghaiensis sp.-Q67

The inhibition toxicities of 16 phenol derivatives to Vibrio-qinghaiensis sp.-Q67 were determined. A systematic study of three-dimensional quantitative structure activity relationship (3D-QSAR) on these compounds with respect to their fungicidal activities against Vibrio-qinghaiensis sp.-Q67 was conducted through comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA). The coefficients of cross-validation Q² and non cross-validation R² for CoMFA model were 0.703 and 0.983, respectively, for CoMSIA model were 0.588 and 0.946; and F for CoMFA and CoMSIA models were 178.635 and 52.074, respectively. The results indicated that the two models had strong stability and good predictability. The 3D contour maps suggested that the H-bonding donor and H-bonding acceptor factors have greater impact on toxicity function, followed by the electrostatic and hydrophobic factors.