摘要
采用全略微分重叠法计算了丁烯二酸及其酯类的量子化学参数，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疏水性能增强而提高，依分子内基团间作用力的增强而减小，随分子最低空轨道能量的降低，抗菌生物活性极显著上升（ρ＜０．０１），抗代谢性能显著增加（ρ＜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 analyses between the antibacterial activity and molecular structure characteristics of these compounds were given.Results show that the antibacterial activity increases with the increase of hydrophobicity of molecules and decreases with the increase of intramolecular interaction force.The antibacterial bioactivity and antimetabolism are negatively correlated to the energy of lowest unoccupied molecular orbitals.The α,β-unsaturated carbonyl group structure is the antibacterial function domain of these compounds, and the active centers are located at β-carbon and oxygen in carbonyl groups.
出处
《应用化学》
CAS
CSCD
北大核心
1996年第1期38-42,共5页
Chinese Journal of Applied Chemistry
关键词
丁烯二酸酯
抗菌活性
疏水性
羰基
食品抗菌剂
ethylenedicarboxylic acid and ester,quantum chemistry,antibacterial activity
