几种酚衍生物对青海弧菌Q67毒性的3D-QSAR研究  

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

作　　者：王甫洋[1] 张学胜[2] 刘辉[3] 

机构地区：[1]南京大学金陵学院化学与生命科学学院,南京210089 [2]南京大学环境学院污染控制与资源化研究国家重点实验室,南京210046 [3]嘉兴学院生物与化学工程学院,嘉兴314001

出　　处：《环境科学学报》2012年第11期2884-2890,共7页Acta Scientiae Circumstantiae

基　　金：国家自然科学基金资助项目(No.20977046)~~

摘　　要：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.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 nmdel 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 aeceptor factors have greater impact on toxicity function, followed by the electrostatic and hydrophobic factors.

关 键 词：酚衍生物 三维定量构效关系(3D-QSAR) 比较分子场分析(CoMFA) 比较分子相似性指数分析(CoMSIA) 

分 类 号：X171.5[环境科学与工程—环境科学]