吡啶-4-甲醛缩氨基酸席夫碱及其配合物的抑菌性能和量子化学研究  

Antibacterial activity and quantum chemistry of pyridine-4-formaldehyde-amino-acid and their metal complexes

作　　者：刘峥[1] 张小鸽[1] 袁帅[1] 王松梅[1] 

机构地区：[1]桂林理工大学化学与生物工程学院,广西桂林541004

出　　处：《计算机与应用化学》2012年第6期674-678,共5页Computers and Applied Chemistry

基　　金：桂林理工大学博士基金

摘　　要：以4种吡啶-4-甲醛缩氨基酸席夫碱配体及其相应的4种金属配合物为研究对象,分别对金黄色葡萄球菌和大肠杆菌2种细菌进行了抑菌实验,测定了最小抑菌浓度(MIC)。应用密度泛函理论(DFT)中的B3LYP方法,从分子前线轨道、键级、电荷分布等方面探讨这类化合物的结构与抑菌效果之间的关系,结果表明C=N健的键级越小,化合物分子的HOMO与LUMO之间的能量差(△E)越小,氮原子上的电子云密度越大,E_(HOMO)能量越高,抑菌效果越好,且抑菌活性部位可能在C=N和吡啶环上。Taking four kind of pyridine-4-formaldehyde-amino-acid and their metal complexes as the research objects, the bacteriostatic tests on Staphylococcus bacteria and Escherichia coli, determinated the minimum inhibition concentration （MIC）. Discussed the relationship of structures of the compounds and antibacterial effect from molecular frontier orbital, energy level, charge distribution by B3LYP methods of Density Functional Theory（DFT）, the results showed that antibacterial effect increased with the decrease of the charge distribution of C=N and energy differences between HOMO and LUMO, the increase of electron cloud density and EHOMO; and antiviral active sites possibly in C=N and pyridine ring.

关 键 词：席夫碱 配合物 量子化学 构效关系 

分 类 号：R915[医药卫生—微生物与生化药学] O641.12[医药卫生—药学]