取代三唑-噻二唑类化合物生物活性的QSAR研究  

QSAR Study on the Biological Activity of Substituted Triazole-Thiadiazoles Derivatives

作　　者：冯长君[1] FENG Changjun(College of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221018,China)

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221018

出　　处：《徐州工程学院学报（自然科学版）》2018年第4期39-44,共6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：基于13种原子类型的分子电性距离矢量(Mt)用于描述21个取代三唑-噻二唑衍生物(STB)的结构,并与其麦芽生长活性(Wg)和抑菌活性(Ec)关联.通过逐步回归方法建立它们生物活性的QSAR模型,对于Wg模型的相关系数(R2)和逐一剔除法交叉验证系数R2cv依次为0.875和0.819,相应Ec模型为0.856和0.751.通过R2、F、R2cv、AIC、FIT、VIF等检验,上述模型具有令人满意的相关性、稳健性和预测能力.结果显示—CH3、—C—、—NH—、—N、—OH、O、—O—、—S—等分子结构单元直接影响这些化合物的生物活性(Wg、Ec).A molecular electronegativity distance vector(Mt)based on13atomic types has been used to describe the structures of21substituted triazolo-benzothiazole derivatives(STB)and related wheat gemma activities(Wg)and fungicidal activities(Ec)of STB.The quantitative structure-activity relationships(QSAR)were established by using stepwise regression analysis for the biological activities(Wg,Ec)of above compounds along with the Mt.The correlation coefficients(R^2)and the leave-one-out(LOO)cross validation Rcv^2for the Wg and Ec models were0.875and0.819;0.856and0.751,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R^2,F,Rcv^2,AIC,FIT,VIF tests.The results indicate that the molecular structural units:-CH3,-C-,-NH-,-N=,-OH,O=,-O-,-S-are main factors which can affect the biological activities(Wg,Ec)of these compounds directly.

关 键 词：取代三唑-噻二唑衍生物 麦芽生长活性 抑菌活性 电性距离矢量 定量构效关系(QSAR) 

分 类 号：S482.2[农业科学—农药学] O6-051[农业科学—植物保护]