取代三唑-噻二唑类化合物抑菌活性的CoMFA模型  

CoMFA Model of Antibacterial Activity of Substituted Triazole-thiadiazole Derivatives

作　　者：陈艳[1] CHEN Yan(School of Materials 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）》2021年第3期13-17,共5页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：国家自然科学基金项目(21272095);江苏省自然科学基金项目(BK20171169)。

摘　　要：基于比较分子力场(CoMFA)方法建立了21个取代三唑-噻二唑类化合物对大肠杆菌抑菌活性(E_(c))三维定量构效关系(3D-QSAR)模型,训练集中16个化合物用于建立预测模型,测试集中6个化合物(含模板分子)作为模型验证.已建立的CoMFA模型的非交叉验证系数(R 2)、交叉验证系数(R^(2) _(cv))分别为0.938、0.504,说明所建模型具有较强的稳定性和良好的预测能力.该模型中立体场、静电场贡献率依次为90.7%和9.3%,显示以立体场作用为主,对应于位阻与疏水作用.由此推断,影响取代三唑-噻二唑类化合物对大肠杆菌抑菌活性的主要因素是疏水性,电荷分布仅占很次要因素.Based on the comparative molecular force field analysis(CoMFA)method,three-dimensional quantitative structure-activity relationship(3D-QSAR)model between the molecular structures and their inhibitory activities of 21 substituted triazolo-benzothiazole derivatives(STB)against Escherichia coli(E_(c))were established.16 compounds in the training set were served to build the predicting model,and the test set of six compounds(containing template molecule)were used to validate the model.The non-cross-validation coefficient(R^(2))and cross-validation coefficient(R^(2)_(CV))of the established CoMFA model are 0.938 and 0.504,respectively,indicating that the model has strong stability and good predictability.The contribution rate of the three-dimensional field and the electrostatic field in this model are 90.7%and 9.3%,respectively,which shows that the three-dimensional field is the main effect,corresponding to steric hindrance and hydrophobicity.Therefore,it is inferred that hydrophobicity is the main factor affecting the antibacterial activity of substituted triazole-thiadiazole compounds against Escherichia coli,and charge distribution is only a minor factor.

关 键 词：取代三唑-噻二唑衍生物 抑菌活性 比较分子力场分析 三维定量构效关系 

分 类 号：S482.27[农业科学—农药学] O6-051[农业科学—植物保护]