计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理

刘保生; 王金菊; 陈丽; 李志云; 马丽花; 王春丹

doi:10.3788/fgxb20183902.0236

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计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理

发光学应用及交叉前沿 | 更新时间：2020-08-12

- 计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理
- Study of Interaction Between Cefetamet Pivoxil and Pepsin by Spectroscopic and Molecular Docking
- 发光学报 2018年39卷第2期页码：236-243
- 作者机构：
  
  河北大学化学与环境科学学院, 河北省分析科学技术重点实验室, 国家级化学实验教学示范中心(河北大学),河北保定,071002
- 作者简介：
- 基金信息：
  
  国家自然科学基金（21375032）();河北大学2016年实验室开放项目（sy201658）资助()
- DOI：10.3788/fgxb20183902.0236
  中图分类号： O657.3
- 纸质出版日期：2018-2-5，
  
  网络出版日期：2017-10-12，
  
  收稿日期：2017-6-12，
  
  修回日期：2017-9-19，
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刘保生, 王金菊, 陈丽等. 计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理[J]. 发光学报, 2018,39(2): 236-243

LIU Bao-sheng, WANG Jin-ju, CHEN Li etc. Study of Interaction Between Cefetamet Pivoxil and Pepsin by Spectroscopic and Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(2): 236-243
刘保生, 王金菊, 陈丽等. 计算机模拟和光谱法研究头孢他美酯与胃蛋白酶的结合机理[J]. 发光学报, 2018,39(2): 236-243 DOI： 10.3788/fgxb20183902.0236.

LIU Bao-sheng, WANG Jin-ju, CHEN Li etc. Study of Interaction Between Cefetamet Pivoxil and Pepsin by Spectroscopic and Molecular Docking[J]. Chinese Journal of Luminescence, 2018,39(2): 236-243 DOI： 10.3788/fgxb20183902.0236.

摘要

采用多种光谱法及计算机模拟技术研究了298，303，310 K温度下，头孢他美酯（CFP）与胃蛋白酶（PEP）之间的结合机理。结果表明，CFP主要以非辐射能量转移的静态猝灭方式猝灭PEP的荧光，两者主要通过静电作用力结合，其结合率在310 K为74.73%~92.13%。采用同步荧光法和圆二色谱法研究CFP对PEP的反应，结果表明两者的结合诱导了PEP的构象变化，使PEP的内源荧光猝灭。采用计算机模拟CFP与PEP的对接，结果表明CFP结合在PEP的催化活性位点处，该结论与光谱法所得结果一致。利用CFP对PEP的荧光猝灭反应，可以实现对实际药品中CFP含量的快速测定。

Abstract

The interaction of cefetamet pivoxil (CFP) and pepsin (PEP) has been investigated by fluorescence spectra

synchronous fluorescence spectra

UV-Vis absorption spectra

circular dichroism (CD) spectra and molecular docking method at 298

303 and 310 K. The results indicate that CFP mainly uses the static quenching method of nonradiative energy transfer to cause the fluorescence quenching of PEP

which is mainly combined by static electricity forces. The binding rate is 74.73%-92.13% at 310 K. The effect of CFP on PEP structure was studied by synchronous and circular dichroism (CD). The results show that the binding of CFP and PEP induces the conformational change of PEP

and quenches the endogenous fluorescence in PEP. The results of molecular docking reveal that CFP locates in the catalytic active site of PEP

and the results of docking are consistent with that of experimental calculation. It is confirmed that the addition of CFP leads to the gradual quenching of PEP fluorescence. The fluorescence quenching reaction of CFP to PEP can be used to determine the content of CFP in the medicine.

关键词

头孢他美酯胃蛋白酶结合机理计算机模拟光谱法

Keywords

cefetamet pivoxilpepsininteractionmolecular dockingspectroscopy

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