期刊论文

中文

计算机与应用化学

1001-4160

2011

28

1

32-34

10.3969/j.issn.1001-4160.2011.01.007

湖南省优秀博士论文基金项目资助

本校为第一机构

采用密度泛函理论（DFT）的B3LYP/6-311G+（d, p）方法, 对芳基咪唑啉类化合物的几何构型进行全优化, 将一系列量子化学参数用于结构与胰岛素分泌生物活性的定量研究中。利用SPSS16.0软件进行相关性分析, 结果表明, 分子的偶极矩, 分子的总能量, 碳原子C（2）、C（3）、C（9）上的Mulliken电荷, 以及N1-C2、C2-C3的键长均对其生物活性Log（Ins）有明显影响。本文最终选取2个最为相关的量子化学参数, 偶极矩μ和C（3）原子上Mulliken电荷Q_3, 建立了满意的QSAR模型（Log（Ins）=0.894+0.067μ+0.297 Q_3, N=12, R~2=0.856）。

The geometries of arylimidazolines were optimized at the B3LYP/6-311G＋（d,p） level of density functional of theory （DFT）, and a series of quantum-chemical parameters were used in QSAR study of their structure and insulin secretion relationship. As obtained from correlation analysis by software SPSS16.0, the results indieate that the bioactivity of arylimidazolines was affected obviously by the molecular dipole moment, the total energy, the Mulliken atomic charge on carbon atoms C（2）, C（3） and C（9）, as well as the bond length of N1-C2 ...