肼基单胺氧化酶抑制剂活性与电子结构构效关系的计算分析

采用量子化学方法，在DFT/B3LYP/6-31G*基组水平上对肼基单胺氧化酶抑制剂进行了几何构型优化和电子结构计算.根据计算结果,分析了肼基单胺氧化酶抑制剂的抑制活性与电子结构的构效关系,结果表明,肼基单胺氧化酶抑制剂衍生物的活性与最低空轨道的能量E_LUMO与最高占据轨道的能量E_HOMO的差值、分子偶极矩和苯环上5位碳原子电荷密度有显著相关性.

A Computational Analysis of QSAR of Hydrazinyl Monoamine Oxygenase Inhibitor

The optimized geometries and electronic structures of hydraziny l monoamine oxygenase inhibitor were calculated by the DFT (density functional theory) 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 obvious correlations between the activity and the energy gap of LUMO-HOMO (lowest unoccupied molecular orbital-highest occupied molecular orbital), the dipole moment and the charge density of C_5 on benzene ring of the inhibitor.