食品与发酵工业 >

2023 , Vol. 49 >Issue 12: 258 - 263

DOI: https://doi.org/10.13995/j.cnki.11-1802/ts.034787

分析与检测

多光谱和分子对接模拟法研究冬凌草甲素与胃蛋白酶的相互作用

  • 汪伦记 ,
  • 郭晓松 ,
  • 高婷 ,
  • 白雪 ,
  • 纠敏
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  • (河南科技大学 食品与生物工程学院,河南 洛阳,471023)
博士,副教授(通信作者,E-mail:wanglunji7215@163.com)

收稿日期: 2023-01-02

  修回日期: 2023-03-06

  网络出版日期: 2023-07-13

基金资助

河南省自然科学基金项目(182300410081)

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Interaction between Oridonin and pepsin by multispectral and molecular docking simulation

  • WANG Lunji ,
  • GUO Xiaosong ,
  • GAO Ting ,
  • BAI Xue ,
  • JIU Min
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  • (College of Food and Bioengineering, Henan University of Science and Technology, Luoyang 471023, China)

Received date: 2023-01-02

  Revised date: 2023-03-06

  Online published: 2023-07-13

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摘要

通过多光谱和分子对接模拟法研究了冬凌草甲素(Oridonin,ORI)和胃蛋白酶(pepsin,PEP)的互作机制。不同温度下的荧光光谱分析发现ORI以非辐射能量转移的静态猝灭方式猝灭PEP的荧光。结合位点数n值接近于1,表明ORI与PEP之间以1∶1形式结合。热力学分析表明ORI与PEP的作用力主要是氢键和范德华力,二者的作用是自发过程。紫外吸收光谱、同步荧光光谱和三维荧光光谱分析表明,ORI的加入影响了PEP中的色氨酸残基周围的微环境,导致PEP构象发生改变。傅里叶变换红外光谱结果表明,ORI使PEP的二级结构发生了变化。分子对接模拟结果进一步表明,ORI结合在PEP的活性中心凹槽内,5个氨基酸残基参与了ORI的结合。该研究结果有助于了解ORI与PEP的结合机理,为合理使用ORI提供依据。

关键词： 多光谱; 分子对接模拟; 冬凌草甲素; 胃蛋白酶; 相互作用

本文引用格式

汪伦记 , 郭晓松 , 高婷 , 白雪 , 纠敏 . 多光谱和分子对接模拟法研究冬凌草甲素与胃蛋白酶的相互作用[J]. 食品与发酵工业, 2023 , 49(12) : 258 -263 . DOI: 10.13995/j.cnki.11-1802/ts.034787

Abstract

The interaction mechanism between Oridonin (ORI) and pepsin (PEP) was investigated using multispectral and molecular docking simulation.The fluorescence spectrum analysis at different temperatures showed that ORI quenched the fluorescence of PEP through static quenching of non-radiative energy transfer.The number of binding sites n is close to 1, indicating that ORI and PEP were combined in 1∶1 form.Thermodynamic analysis results manifested that the interaction between ORI and PEP was mainly hydrogen bond and van der Waals force, and the interaction was spontaneous.The analysis of UV absorption spectrum, synchronous fluorescence spectrum and three-dimensional fluorescence spectrum showed that the addition of ORI could affect the microenvironment around the tryptophan residue in PEP, resulting in changes in the conformation of PEP.The result of Fourier transform infrared spectroscopy indicated that ORI changed the secondary structure of PEP.Molecular docking simulation results further suggested that ORI was bound in the groove of the active center of PEP, and five amino acid residues participated in the binding of ORI.The results of this study are helpful to understand the binding mechanism of ORI and PEP, and provide basis for rational use of ORI.

Key words： multispectral; molecular docking simulation; Oridonin; pepsin; interaction

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