Studies on Interaction between Pentafluoropropioic Acid and Human Serum Albumin by Spectroscopy and Computional Simulations

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Studies on Interaction between Pentafluoropropioic Acid and Human Serum Albumin by Spectroscopy and Computional Simulations

- Studies on Interaction between Pentafluoropropioic Acid and Human Serum Albumin by Spectroscopy and Computional Simulations
- Vol. 34, Issue 7, Pages: 775-781(2015)
- 作者机构：
  
  1. 桂林理工大学化学与生物工程学院
  2. 中国科学院生态环境研究中心环境化学与生态毒理学国家重点实验室
- 作者简介：
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Studies on Interaction between Pentafluoropropioic Acid and Human Serum Albumin by Spectroscopy and Computional Simulations. [J]. 34(7):775-781(2015)
DOI：

Studies on Interaction between Pentafluoropropioic Acid and Human Serum Albumin by Spectroscopy and Computional Simulations. [J]. 34(7):775-781(2015) DOI：

摘要

通过分子对接和动力学模拟的计算方法模拟人血清白蛋白（HSA）的三维空间结构，建立了HSA与全氟丙酸(IPC-PFFA-3)相互作用的模型，研究了HSA与全氟丙酸复合物在水溶液中的稳定性以及在结合位点中的动力学性质。在模拟人体生理的实验条件下，采用荧光光谱法和同步荧光光谱法研究了HSA与IPC-PFFA-3的相互作用。实验结果表明，IPC-PFFA-3与HSA形成的复合物HSA-IPC-PFFA-3对HSA产生荧光猝灭作用，其猝灭机理是静态猝灭；热力学参数计算得出两者结合的主要作用力为氢键作用力；竞争实验的结果表明IPC-PFFA-3与HSA的结合位点位于HSA的Site Ⅱ，与分子对接的模拟结果相吻合。同步荧光光谱实验与动力学模拟的结果证明IPC-PFFA-3与HSA能够稳定结合，并使HSA的构象发生变化。

Abstract

The interaction of pentafluoropropionic acid(IPC-PFFA-3) with human serum albumin(HSA) was studied using molecular docking,molecular dynamics(MD) simulation,fluorescence spectroscopy,synchronous fluorescence and competition experiments.The results of the molecular docking indicated that the binding force between IPC-PFFA-3 and HSA was hydrogen bond.Fluorescence data revealed that the fluorescence quenching of HSA by IPC-PFFA-3 was a static quenching procedure.The thermodynamic parameters showed that binding was spontaneous and was driven mainly by hydrogen bond.Competitive drug displacement results suggested that the binding site of IPC-PFFA-3 with HSA lie on Sudlows site Ⅱ.The experimental results were supported by the molecular docking.MD and synchronous fluorescence suggested that HSA does have a sight conformational change when it binds with IPC-PFFA－3 and the structure of HSA-IPC-PFFA-3 is very stable.

关键词

全氟丙酸(IPC-PFFA-3)人血清白蛋白(HSA）分子对接动力学模拟荧光光谱法

Keywords

pentafluoropropionic acid(IPC-PFFA-3 )human serum albumin(HSA)molecular dockingmolecular dynamics(MD) simulationfluorescence spectroscopy

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华东理工大学化学与分子工程学院

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山西大学分子科学研究所

中国科学院生态环境研究中心

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