烟碱与胃蛋白酶相互作用机理初步研究
发布时间：2018-10-25 11:11
【摘要】：为了探究口含烟烟碱(NIC)在人体胃部的吸收特性,配制了特定浓度的柠檬酸-柠檬酸钠缓冲溶液使其p H=2.0,并在该条件下配制不同浓度的烟碱溶液样品,随后用该样品作用于胃蛋白酶,利用多种光谱学方法(分子荧光光谱、紫外光谱、红外光谱、圆二色谱)和分子模拟对接技术观察添加不同浓度烟碱前后胃蛋白酶的光谱学变化,初步研究了NIC与胃蛋白酶(Pepsin)相互作用机理。光谱学与分子模拟对接结果表明:1)NIC与Pepsin之间为静态荧光猝灭机制;2)NIC与Pepsin之间通过氢键和范德华力自发的发生相互作用;3)NIC与Pepsin之间存在着一个高亲和力的结合位点;4)NIC和Pepsin之间的相互作用不仅使Pepsin中氨基酸残基的微环境极性增加,同时使得Pepsin多肽链的C=O、C-N和N-H发生了变化,进而导致Pepsin的构象和空间结构发生变化,同时NIC的加入对Pepsin活性呈明显的增强效应。以上研究结果对口含烟产品开发、质量控制和安全评价具有重要理论意义。
[Abstract]:In order to investigate the absorption characteristics of nicotinic (NIC) in human stomach, a specific concentration of citric acid-sodium citrate buffer solution was prepared to make its pH 2.0, and different concentrations of nicotine solution samples were prepared under these conditions. Then the sample was used to act on pepsin, and a variety of spectroscopic methods (molecular fluorescence spectrum, ultraviolet spectrum, infrared spectrum) were used. Circular dichroism (CD) and molecular simulation docking technique were used to observe the spectral changes of pepsin before and after the addition of different concentrations of nicotine. The interaction mechanism between NIC and pepsin (Pepsin) was preliminarily studied. The results of spectroscopy and molecular simulation show that: 1) there is a static fluorescence quenching mechanism between NIC and Pepsin; 2) spontaneous interaction between NIC and Pepsin by hydrogen bond and van der Waals force; 3) there is a high affinity binding site between NIC and Pepsin. 4) the interaction between NIC and Pepsin not only increased the microenvironmental polarity of amino acid residues in Pepsin, At the same time, the changes of C-N and N-H of Pepsin polypeptide chain resulted in the change of conformation and spatial structure of Pepsin, and the addition of NIC had obvious enhancement effect on the activity of Pepsin. The above results are of great theoretical significance to the development, quality control and safety evaluation of tobacco products.
【作者单位】： 云南中烟工业有限责任公司技术中心;四川大学化学工程学院;
【基金】：中国烟草总公司科技重大专项项目“基于外周加热方式的电加热新型烟草制品的研究与开发(11020151003(XX-03))” 云南省青年自然科学基金项目“电子烟中烟碱形态分析及迁移规律研究(2015FD097)”
【分类号】：R99
本文编号：2293537
[Abstract]:In order to investigate the absorption characteristics of nicotinic (NIC) in human stomach, a specific concentration of citric acid-sodium citrate buffer solution was prepared to make its pH 2.0, and different concentrations of nicotine solution samples were prepared under these conditions. Then the sample was used to act on pepsin, and a variety of spectroscopic methods (molecular fluorescence spectrum, ultraviolet spectrum, infrared spectrum) were used. Circular dichroism (CD) and molecular simulation docking technique were used to observe the spectral changes of pepsin before and after the addition of different concentrations of nicotine. The interaction mechanism between NIC and pepsin (Pepsin) was preliminarily studied. The results of spectroscopy and molecular simulation show that: 1) there is a static fluorescence quenching mechanism between NIC and Pepsin; 2) spontaneous interaction between NIC and Pepsin by hydrogen bond and van der Waals force; 3) there is a high affinity binding site between NIC and Pepsin. 4) the interaction between NIC and Pepsin not only increased the microenvironmental polarity of amino acid residues in Pepsin, At the same time, the changes of C-N and N-H of Pepsin polypeptide chain resulted in the change of conformation and spatial structure of Pepsin, and the addition of NIC had obvious enhancement effect on the activity of Pepsin. The above results are of great theoretical significance to the development, quality control and safety evaluation of tobacco products.
【作者单位】： 云南中烟工业有限责任公司技术中心;四川大学化学工程学院;
【基金】：中国烟草总公司科技重大专项项目“基于外周加热方式的电加热新型烟草制品的研究与开发(11020151003(XX-03))” 云南省青年自然科学基金项目“电子烟中烟碱形态分析及迁移规律研究(2015FD097)”
【分类号】：R99
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