{"title":"Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study","authors":"Yuan YAO, Ze-sheng LI","doi":"10.1016/S1005-9040(09)60026-X","DOIUrl":null,"url":null,"abstract":"<div><p>The density functional theory at the B3LYP/6-311 G(<em>d, p</em>) 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.</p></div>","PeriodicalId":9785,"journal":{"name":"Chemical Research in Chinese Universities","volume":"24 6","pages":"Pages 778-781"},"PeriodicalIF":3.1000,"publicationDate":"2008-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1005-9040(09)60026-X","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Research in Chinese Universities","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S100590400960026X","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 2
Abstract
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.
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);
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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).
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