Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study  

作　　者：YAO Yuan LI Ze-sheng 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, institute of Theoretical Chemistry, Jilin University, Changchun 130021, P R. China

出　　处：《Chemical Research in Chinese Universities》2008年第6期778-781,共4页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(Nos.20333050 and 20673044), PCSIRT(No.IRT0625); Key Subject of Science and Technology by Jilin Province, China

摘　　要：The density functional theory at the B3LYP/6-311G（d, p） level was applied to exploring the inhibition mechanism of cholinesterases by carbamate. The results indicate that the inhibition reactions with or without the catalytic effect of the catalytic triad in eholinesterases underwent a two-step addition-elimination mechanism, which is in good agreement with the proposed mechanism. The solvent has a strong effect on the inhibition reactions and the reaction with the catalytic triad in the solvent phase is close to the real reaction under biological condition.The density functional theory at the B3LYP/6-311G（d, p） level was applied to exploring the inhibition mechanism of cholinesterases by carbamate. The results indicate that the inhibition reactions with or without the catalytic effect of the catalytic triad in eholinesterases underwent a two-step addition-elimination mechanism, which is in good agreement with the proposed mechanism. The solvent has a strong effect on the inhibition reactions and the reaction with the catalytic triad in the solvent phase is close to the real reaction under biological condition.

关 键 词：CARBAMATE CHOLINESTERASE Inhibition mechanism Solvent effect 

分 类 号：O6[理学—化学]