摘要
采用全略微分重叠法对丁烯二酸及其酯类的量子化学参数进行了计算，并对该类化合物的分子结构特征与抗菌活性间的关系进行了相关分析．结果表明，丁烯二酸及其酯类抗菌活性依分子流水性能增强而提高，依分子内基团间作用力的增强而降低；随分子最低空轨道能量的降低，抗菌生物活性极显著上升（p＜0．01），抗代谢性能显著提高（p＜0．02）．α，β-不饱和羰基结构是该类化合物的抗菌功能域，其活性中心在β-碳和羰基氧。
Quantum chemistry parameters of ethylenedicarboxylic acids and their esters were calculated with complete neglect of differential overlap method, and the regression and correlation analysis between antimicrobial actirities and the molecule structure characteristics of these compounds. The results were shown that, the antimicrobial activities increased with mo1ecule hydrophobicity of antibiiotics, decreased with position effect of groups of intermolcules. The bioactivities and antimetabolism were negatively correlated to the energy of lowest unoccupied mo1ecular orbitals of antimicrobials. α,β-unsaturated carbonyl group structure was the antimicrobial function domain of these chemicals, and the active center was at fycarbon and oxygen in carbonyl group.
出处
《广州化学》
CAS
1996年第1期15-22,共8页
Guangzhou Chemistry
关键词
丁烯二酸酯类
量子生物学
抗菌活性
防腐剂
Ethylenedicarboxylic acid esters, Quantum chemisty, Antimicrobial activity
