硝基苯衍生物对发光菌抑制毒性的CoMFA模型  

CoMFA Model of Inhibitory Activity for Nitrobenzene Derivatives to Photobacteria

作　　者：冯长君[1] FENG Changjun(School of Material and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221018,China)

机构地区：[1]徐州工程学院材料与化学工程学院,江苏徐州221018

出　　处：《徐州工程学院学报（自然科学版）》2020年第1期28-31,共4页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：国家自然科学基金项目(21075138);结构化学国家重点实验室开放基金项目(20160028)。

摘　　要：文中研究了19种硝基苯衍生物对发光菌抑制活性(pB)的三维-定量构效关系(3D-QSAR).基于比较分子力场分析(CoMFA)建立训练集的3D-QSAR模型,具有高相关系数值(R2=0.911)和交叉验证系数值(Q2=0.382),不仅表现出显著的统计质量,还表现出令人满意的预测能力.该模型中立体场、静电场贡献率依次为32.2%、67.8%.基于CoMFA等高线图,可以看出影响硝基苯衍生物抑制活性的一些关键结构因素.这些结果为理解硝基苯衍生物对发光菌的作用机理提供了有用的理论参考.A three-dimensional quantitative structure-activity relationship(3D-QSAR)of inhibitory activities(pB)of 19 nitrobenzene derivatives to Photobacteria were studied in this paper.The established 3D-QSAR model from the comparative molecular field analysis(CoMFA)in training set showed not only significant statistical quality,but also satisfying predictive ability,with high correlation coefficient values(R2=0.911)and cross-validation coefficient values(Q2=0.382).In this model,the contributions of the steric and electrostatic fields were 32.2%and 67.8%,respectively.Based on the CoMFA contour maps,some key structural factors responsible for inhibitory activity of these series of compounds were revealed.The results provide useful theoretical references for understanding the action mechanism of nitrobenzene derivatives to Photobacteria.

关 键 词：硝基苯衍生物 发光菌 抑制活性 比较分子力场分析 三维定量构效关系 

分 类 号：X171.5[环境科学与工程—环境科学] O6-051[理学—化学]