CAJ | 학술논문

采用分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)表征了三嗪类化合物的分子结构,并运用多元线性回归(Multiple Linear Regression,MLR)建立了该类化合物结构与其发光菌和大型蚤毒性的定量结构-毒性相关(Quantitative Structure-Toxicity Relationship,QSTR)模型,同时采用留一法交互检验对所建模型进行了分析和验证,建模计算值的相关系数R分别为0.970和0.952,留一法交互检验预测值的相关系数R_(LOO)分别为0.917和0.921,并进一步阐述了结构与毒性之间的关系.结果表明,三嗪环上π电子离域程度减小有利于毒性增加,侧链N上取代基数目增加,化合物毒性减小.为进一步预测该类化合物的毒性,进行药物筛选提供了有效的理论依据.
채용분자전성거리시량(Molecular Electronegativity Distance Vector,MEDV)표정료삼진류화합물적분자결구,병운용다원선성회귀(Multiple Linear Regression,MLR)건립료해류화합물결구여기발광균화대형조독성적정량결구-독성상관(Quantitative Structure-Toxicity Relationship,QSTR)모형,동시채용류일법교호검험대소건모형진행료분석화험증,건모계산치적상관계수R분별위0.970화0.952,류일법교호검험예측치적상관계수R_(LOO)분별위0.917화0.921,병진일보천술료결구여독성지간적관계.결과표명,삼진배상π전자리역정도감소유리우독성증가,측련N상취대기수목증가,화합물독성감소.위진일보예측해류화합물적독성,진행약물사선제공료유효적이론의거.
The molecular electronegativity distance vector(MEDV)was used to describe the chemical structure of triazines.With the help of multiple linear regression(MLR),the quantitative structure-toxicity relationship(QSTR)model was established.The estimation stability and generalization ability of the model were strictly analyzed by the leave-one-out(LOO) cross-validation(CV) technique.The R values were 0.970 and 0.952,R_(LOO) values were 0.917 and 0.921,respectively,for the calculated results and those predicted by LOO-CV.The relationship between structure and toxicity has been discussed.The result shows that:following the reduction of the extent of π electronic delocalization of triazine ring,the toxicity will increase. The triazine's toxicity would be reduced by increasing the number of substitute groups on the side chain nitrogen. The proposed method provides an important support and is useful for prediction the toxicity of triazines and drug screening.