文化大學機構典藏 CCUR:Item 987654321/24231
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    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/24231


    题名: Evaluation of the regioselective delactonization of tri-sialic acid lactone by in-solution molecular dynamics simulation
    作者: Chen, CS (Chen, Chien-Sheng)
    Yu, YP (Yu, Yi-Ping)
    Hsu, CH (Hsu, Chun-Hua)
    Zou, W (Zou, Wei)
    Fang, JM (Fang, Jim-Min)
    Wu, SH (Wu, Shih-Hsiung)
    贡献者: Dept Food Hlth & Nutr Sci
    关键词: Sialic acid
    Lactone
    Regioselectivity
    Reactant complex
    Molecular dynamics
    日期: 2012-06
    上传时间: 2013-02-20 15:47:52 (UTC+8)
    摘要: An approximate model for the delactonization of tri-sialic acid lactone is presented with two water-layers that led to neutral hydrolysis of delta-lactone. The hydrolytic reactivity was studied with a 10-ns in-solution molecular dynamics simulation. The initial step of this hydrolysis involves a reactant water nucleophile complex via a proton transfer with another water molecule. Therefore, the probability of water molecules localized at the hydrolytic center correlates to the hydrolysis of delta-lactone. The stepwise delactonization of alpha 2,8-(NeuAc)(3) lactone results/resulted from water concentration discrepancy near the carbonyl carbon of lactones in two water oxygen center dot center dot center dot carbonyl carbon shells, and the distances of O=C center dot center dot center dot O-water layers were 2.8 angstrom and 5.1 angstrom. Based on in-solution molecular dynamics study, the motion of water molecules over the re-face of the carbonyl groups was used for the quantitative description of the residence probability, p, whose value is 0.11 for lactone I and 0.33 for lactone II. The geometric criteria used to determine the residence statistics are (1) the distance of water-oxygen center dot center dot center dot carbonyl carbon in less than 5.1 angstrom and (2) the cone angle, theta, of carbonyl O=C center dot center dot center dot O-water in the range of 85-115 degrees. As expected, a higher residence probability at lactone II led to its faster hydrolysis. Both the radial g(r) and angular p(theta) pair distribution functions of water oxygen and carbonyl groups of lactones ensure a better surrounding hydration encounter for lactone II. In contrast, water molecules around lactone I are deduced due to a steric hindrance by the turn structure of alpha 2,8-(NeuAc)(3) lactone. (C) 2012 Elsevier Ltd. All rights reserved.
    關聯: CARBOHYDRATE RESEARCH 卷: 354 頁數: 87-93
    显示于类别:[保健營養學系 ] 期刊論文

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