光谱法结合分子对接模拟技术研究头孢他啶与胰蛋白酶的相互作用机理

王金菊; 刘保生; 边刚; 段韶彤; 李彤彤

doi:10.3788/fgxb20173809.1256

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光谱法结合分子对接模拟技术研究头孢他啶与胰蛋白酶的相互作用机理

发光学应用及交叉前沿 | 更新时间：2020-08-12

- 光谱法结合分子对接模拟技术研究头孢他啶与胰蛋白酶的相互作用机理
- Mechanism of Interaction Between Ceftazidime and Trypsin by Spectroscopic and Molecular Docking Methods
- 发光学报 2017年38卷第9期页码：1256-1263
- 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,河北保定,071002
- 作者简介：
- 基金信息：
  
  国家自然科学基金（21375032）();河北省重点基础研究项目（10967126D）资助()
- DOI：10.3788/fgxb20173809.1256
  中图分类号： O657.3
- 纸质出版日期：2017-9-5，
  
  网络出版日期：2017-6-6，
  
  收稿日期：2017-2-12，
  
  修回日期：2017-4-5，
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王金菊, 刘保生, 边刚等. 光谱法结合分子对接模拟技术研究头孢他啶与胰蛋白酶的相互作用机理[J]. 发光学报, 2017,38(9): 1256-1263

WANG Jin-ju, LIU Bao-sheng, BIAN Gang etc. Mechanism of Interaction Between Ceftazidime and Trypsin by Spectroscopic and Molecular Docking Methods[J]. Chinese Journal of Luminescence, 2017,38(9): 1256-1263
王金菊, 刘保生, 边刚等. 光谱法结合分子对接模拟技术研究头孢他啶与胰蛋白酶的相互作用机理[J]. 发光学报, 2017,38(9): 1256-1263 DOI： 10.3788/fgxb20173809.1256.

WANG Jin-ju, LIU Bao-sheng, BIAN Gang etc. Mechanism of Interaction Between Ceftazidime and Trypsin by Spectroscopic and Molecular Docking Methods[J]. Chinese Journal of Luminescence, 2017,38(9): 1256-1263 DOI： 10.3788/fgxb20173809.1256.

摘要

本文主要通过荧光光谱法与分子对接技术研究了在298，303，310 K温度下头孢他啶（CFD）与胰蛋白酶（TRP）之间的作用机制。研究结果表明，CFD与TRP之间是通过1：1的静态猝灭方式相互作用。依照双对数方程处理荧光猝灭数据得到了CFD与TRP作用的结合常数

和结合位点数

。通过热力学方程求得了不同温度下CFD与TRP作用的热力学参数。实验数据表明，它们之间的作用力主要是疏水作用和氢键作用，这与分子对接技术所得的结果是一致的。

Abstract

The binding of ceftazidime (CFD) with trypsin (TRP) was investigated by spectroscopic and molecular docking methods under different temperature conditions (298

303 and 310 K). The results demonstrate that the interaction between CFD and TRP is taking place

via

static quenching with 1:1 binding ratio. The fluorescence data were treated by using the double logarithmic equation

and the binding constants

of the interaction of CFD-TRP systems and the number of binding sites

were obtained. The thermodynamic parameters of CFD-TRP systems under different temperatures were obtained by the thermodynamic equation. The experimental data show that the interactions between them are mainly hydrophobic interaction and hydrogen bonding interaction

which is consistent with the molecular docking results.

关键词

光谱法分子对接头孢他啶牛胰蛋白酶作用机理

Keywords

spectrometrymolecular dockingceftazidimetrypsininteraction mechanism

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