氨基甲酸酯对胆碱酯酶抑制机制的理论研究

IF 3.1 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemical Research in Chinese Universities Pub Date : 2008-11-01 DOI:10.1016/S1005-9040(09)60026-X

Yuan YAO, Ze-sheng LI

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引用次数: 2

摘要

应用B3LYP/6-311 G(d, p)水平的密度泛函理论探讨氨基甲酸酯对胆碱酯酶的抑制机制。结果表明，在有或没有催化作用的情况下，胆碱酯酶的抑制反应都经历了两步加-消机制，这与所提出的机理一致。溶剂对抑制反应有较强的影响，溶剂相中与催化三元体的反应接近于生物条件下的真实反应。

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Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study

The density functional theory at the B3LYP/6-311 G(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 cholinesterases 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.

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来源期刊

Chemical Research in Chinese Universities 化学-化学综合

CiteScore

5.30

自引率

6.50%

发文量

152

审稿时长

3.0 months

期刊介绍： The journal publishes research articles, letters/communications and reviews written by faculty members, researchers and postgraduates in universities, colleges and research institutes all over China and overseas. It reports the latest and most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across subdisciplines. Main research areas include (but are not limited to): Organic chemistry (synthesis, characterization, and application); Inorganic chemistry (bio-inorganic chemistry, inorganic material chemistry); Analytical chemistry (especially chemometrics and the application of instrumental analysis and spectroscopy); Physical chemistry (mechanisms, catalysis, thermodynamics and dynamics); Polymer chemistry and polymer physics (mechanisms, material, catalysis, thermodynamics and dynamics); Quantum chemistry (quantum mechanical theory, quantum partition function, quantum statistical mechanics); Biochemistry; Biochemical engineering; Medicinal chemistry; Nanoscience (nanochemistry, nanomaterials).