摘要
采用量子化学密度泛函理论(DFT)方法,在B3LYP/6-31G*基组水平上对吡啶并嘧啶类衍生物进行了几何构型优化和电子结构计算。根据计算结果分析了吡啶并嘧啶类衍生物抗癌活性与电子结构的构效关系,结果表明:吡啶并嘧啶类衍生物抗癌活性与最低空轨道的能量,分子的偶极矩、苯环上5位碳原子的电荷密度及苯环上总电荷密度相关。
The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels. The structure-activity relationship （QSAR） of the inhibitor was analyzed based on the calculated results. It has been found that there are correlations between the activity and the energy level of LUMO, dipole moment, charge density of C5 and total charge density on benzene ring of the. pyridopyrimidines derivative.
出处
《数理医药学杂志》
2007年第6期851-854,共4页
Journal of Mathematical Medicine
基金
福建省自然科学基金项目(2006J265)
关键词
量子化学
电子结构
毗啶并嘧啶类衍生物
构效关系
quantum chemistry
electronic structure
pyridopyrimidines derivatives
quantitative structure-activity relationship （QSAR）
