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Position: Home > Articles > Theoretical Study on Structural Properties of N-Glycolylneuraminic Acid FOOD SCIENCE 2018 (23) 7-15

N-羟乙酰神经氨酸分子的结构性质

作  者：
常瑞;梁美莲;周樱子;李洪英;徐阿奇;晏印雪;刘春丽;曾雪峰;朱秋劲
单  位：
贵州大学酿酒与食品工程学院贵州省农畜产品贮藏与加工重点实验室
关键词：
N-羟乙酰神经氨酸;密度泛函理论;解离能;光谱
摘  要：
牛肉、猪肉等畜产品中广泛存在的N-羟乙酰神经氨酸与肠道炎症等疾病相关,是影响畜产食品安全的重要危害因子。为了解其物理化学性质,采用密度泛函理论在M062X/6-31+G(d,p)水平上对其分子结构进行优化,在优化基础上进行了分子电子结构参数(分子表面静电势、前线分子轨道、概念密度泛函活性指数、自然电荷分布)、物理化学常数(解离常数、油水分配系数、键解离能)计算,以及红外和紫外理论光谱的模拟。为模拟食品加工环境,选取了不同介电常数的7种溶剂(苯、四氯化碳、乙醇、乙酸、乳酸、甲酸、水)进行活性参数的比较。结果显示,N-羟乙酰神经氨酸乙酰基团附近亲电活性较高,羧基基团区域亲核活性较高。计算得到理论pKa值为1.84,油水分配系数为-3.85,乳酸条件下羟基O7位的脱氢解离能最小(433.413 0 kJ/mol),最大紫外吸收波长为180.087 8 nm。本研究为解离或降低食品中的N-羟乙酰神经氨酸提供了一定的理论参考。
译  名：
Theoretical Study on Structural Properties of N-Glycolylneuraminic Acid
作  者：
CHANG Rui;LIANG Meilian;ZHOU Yingzi;LI Hongying;XU Aqi;YAN Yinxue;LIU Chunli;ZENG Xuefeng;ZHU Qiujin;Guizhou Province Key Laboratory of Agricultural and Animal Products Processing and Storage,School of Liquor and Food Engineering, Guizhou University;
单  位：
CHANG Rui%LIANG Meilian%ZHOU Yingzi%LI Hongying%XU Aqi%YAN Yinxue%LIU Chunli%ZENG Xuefeng%ZHU Qiujin%Guizhou Province Key Laboratory of Agricultural and Animal Products Processing and Storage,School of Liquor and Food Engineering, Guizhou University
关键词：
N-glycolylneuraminic acid;;density functional theory;;bond dissociation energy;;spectroscopy
摘  要：
N-Glycolylneuraminic acid, widely found in livestock products such as beef and pork, is considered one of the most important hazardous factors for the safety of livestock products due to its association with various intestinal inflammations. To understand its physical and chemical properties, the molecular structure of N-glycolylneuraminic acid was optimized at the M062 X/6-31+G(d,p) level using density functional theory, and electronic structure parameters(molecular surface electrostatics, frontier molecular orbital, conceptual density functional activity index, natural population charge) were calculated as well as physicochemical constants(dissociation constants, octanol-water partition coefficients, bond dissociation energy). Furthermore, a theoretical simulation of infrared and ultraviolet(UV) spectra was conducted. Considering the food processing environment, seven solvents(benzene, carbon tetrachloride, ethanol, acetic acid, lactic acid, formic acid, and water) with different dielectric constants were selected for a comparison of activity parameters. The results showed that N-glycolylneuraminic acid exhibited higher electrophilic activity near the acetyl group and higher nucleophilic activity at the carboxyl group. The theoretical p Ka value was 1.84, and the octanol-water partition coefficient was-3.85. In the presence of lactic acid, the dehydrogenation dissociation energy of hydroxyl group at position O7 was the smallest, 433.413 0 kJ/mol, and the maximum UV absorption wavelength was 180.087 8 nm. The results of this study provide a theoretical basis for the dissociation or reduction of N-glycolylneuraminic acid in foods.

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