嘧啶苯磺酰脲衍生物除草活性的CoMFA模型  

CoMFA Model of Herbicidal Activity for Pyrimidinyl Benzene Sulfonylurea Derivatives

作　　者：冯惠 石春玲 李靖[1] 冯长君[1] FENG Hui;SHI Chun-ling;LI Jing;FENG Chang-jun(School of Material and Chemical Engineering, Xuzhou University 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,中国徐州221018

出　　处：《湖南师范大学自然科学学报》2020年第3期65-69,75,共6页Journal of Natural Science of Hunan Normal University

基　　金：江苏省自然科学基金资助项目(BK20171168);结构化学国家重点实验室基金资助项目(2016028)。

摘　　要：基于比较分子力场分析(CoMFA)研究24种嘧啶苯磺酰脲衍生物(Pyrimidinyl benzene sulfonylurea derivatives)除草活性(pIC50)的三维-定量构效关系(3D-QSAR)。根据配体的原子契合叠合,获得具有统计显著性的训练集(含20个化合物)CoMFA模型。此3D-QSAR模型的主成分数为4,交叉验证系数(Q2)值为0.703,非交叉验证系数(R2)值为0.968,F检验值为114.614,统计质量和预测能力令人满意。该模型中立体场、静电场贡献率依次为79.1%和20.9%。基于CoMFA等高线图,在苯环的2-位上引入体积较大的负电性基团,有利于提高嘧啶苯磺酰脲衍生物除草活性。Three-dimensional(3D)quantitative structure-activity relationships(QSAR)of herbicidal activity(pIC50)for 24 pyrimidinyl benzene sulfonylurea derivatives were studied,in this work,based on the comparative molecular field analysis(CoMFA).A statistically significant CoMFA model was obtained with 20 compounds in the training set by the approach of the ligand-based atom-by-atom matching alignment.The 3D-QSAR model yielded the cross-validated coefficient(Q2)value of 0.703 using 4 components,non-cross-validated(R2)value of 0.968,and estimated F value of 114.614.Our model demonstrated not only significant statistical quality,but also satisfactory predictive capability.In this model,the contribution of steric and electrostatic fields was 79.1%and 20.9%,respectively.Based on the CoMFA contour map,introducing a large volume of negative charge groups at the 2-position of benzene ring is conducive to improving herbicidal activity for pyrimidine benzenesulfonyl urea derivatives.

关 键 词：嘧啶苯磺酰脲衍生物 除草活性 比较分子力场分析 三维定量构效关系 

分 类 号：O625.73[理学—有机化学] O6-051[理学—化学]