苯砜基环烷酸酯类化合物的结构与急性毒性关系的密度泛函理论研究

Quantitative structure-activity relationship of acute toxicity for Alkyl (1-Phenylsulfonyl) Cycloalkane Carboxylates by DFT

用密度泛函理论方法,在B3LYP LANL2DZ水平上,计算了2 8个苯砜基环烷酸酯类化合物的结构参数;将结构参数作为理论描述符,导出苯砜基环烷酸酯类化合物的分子结构参数(α、εa、q- 和μ)与对发光菌毒性(EC50 和LC50 )的定量关系方程,并用交叉验证法验证,r2 分别为0 95 0 9和0 93 2 0 ,q2 分别为0 93 18和0 90 2 5 ,其结果优于AM1、CoMFA和CoMSIA方法的计算结果.

Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were calculated at B3LYP/LANL2DZ level by density functional theory method. Using the four parameters of molecular structure, α, ε_a, q- and μ, as theoretical descriptors, the quantitative structure-activity relationship of these compounds to their toxicities onto Photobacterium phosphoreum (-lgEC_ 50 and -lgLC_ 50) were achieved (r2=0.9509, 0.9320). By cross validation, the values of q2 were 0.9318 and 0.9025, respectively. The result showed that the correlation obtained from the present study was superior to that from AM1, CoMFA and CoMSIA methods.