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.
出处
《环境科学学报》
CAS
CSCD
北大核心
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)~~
