麻醉药对费氏弧菌毒性的2D-QSAR研究(英文)  

2D-QSAR study of some narcotics' toxicities to Vibrio Fischeri

作　　者：刘天宝[1] 彭艳芬[1] 汪新[1] 

机构地区：[1]池州学院化学材料与工程实验中心,安徽池州247000

出　　处：《计算机与应用化学》2011年第9期1224-1228,共5页Computers and Applied Chemistry

基　　金：安徽省自然科学基金项目(090414190);安徽省高等学校省级优秀青年人才基金项目(2010SQRL133);安徽省教育厅自然科学基金项目(KJ2010B135)

摘　　要：用DFT-B3LYP方法,在较高基组6-311G^(**)水平下,全优化计算36种麻醉药分子的量子化学参数,结合麻醉药对费氏弧菌的毒性数据(-1gEC_(50)),由线性回归方法建立QSAR模型。对训练集样本经逐步多元回归分析后,所建QSAR方程的复相关系数R^2及去一法交互检验复相关系数q^2分别为0.959和0.943,用预测集样本预测外部,所得外部预测样本复相关系数R_(pred)~2为0.982。结果表明:麻醉药的毒性主要由V、E_(HOMO)、E_(NHOMO)和E_T决定,V和E_(NHOMO)越大,化合物对费氏弧菌的毒性越大;E_T和E_(HOMO)越小,化合物毒性越大。The DFT-B3LYP method, with the basis set 6-311G, was employed to calculate the molecular geometries and electronic structures of 36 narcotics. The toxicities （-lgEC50） of these compounds to vibrio fischeri along with the above descriptors, was used to establish the quantitative structure-activity relationships （QSAR） by multiple linear regression. The variables were reduced using stepwise multiple regression method for the train set, and the statistical results indicate that the correlation coefficient in the multiple linear regression and cross validation using leave-one-out were 0.959 and 0.943, respectively. To validate the predictive power of the resulting model, external validation was perform with R2prezl value of 0.982. The results indicate that the toxicity increase with the increase of molecular volume （V） and the next highest occupied molecular orbital （ENHOMO）, and the decrease of the total energy of the molecule （ET） and the highest occupied molecular orbital （EHOMO）.

关 键 词：麻醉药 2D-QSAR 费氏弧菌 DFT毒性 

分 类 号：O622[理学—有机化学]