Citation: Yang Lulu, Yang Wu, Wu Zhiwei, Yi Zhongsheng. Study on the Interaction of 4-Hydroxyl-2, 2', 3, 4'-tetrabromodiphenyl Ether with Human Serum Albumin by Computer-Aided Molecular Modeling and Spectroscopy[J]. Chemistry, ;2017, 80(2): 185-190, 207. shu

Study on the Interaction of 4-Hydroxyl-2, 2', 3, 4'-tetrabromodiphenyl Ether with Human Serum Albumin by Computer-Aided Molecular Modeling and Spectroscopy

Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, Collaborative Innovation Center for Water Pollution Control and Water Safety in Karst Area, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004

Corresponding author: Yi Zhongsheng, yzs@glut.edu.cn
Received Date: 20 June 2016
Accepted Date: 10 August 2016

Figures(7)

The binding of 4-hydroxyl-2, 2', 3, 4'-tetrabromodiphenyl ether (4-OH-BDE-42) with human serum albumin (HSA) was investigated by molecular modeling, fluorescence spectroscopy and UV-Vis absorption spectroscopy. The results of three-dimensional (3D) fluorescence showed that the fluorescence intensity of HSA decreases in the presence of 4-OH-BDE-42, and the microenvironment and conformation in HSA are also changed. In addition, the characterizations of fluorescence and UV-Vis spectroscopy showed that the intrinsic fluorescence of HSA with binding to 4-OH-BDE-42 is definitely quenched via static quenching and non-radiative energy transfer. K_a is higher than 10⁶ L·mol^-1, indicating there is a strong binding force between 4-OH-BDE-42 and HSA, and the binding distance r is obtained to be 3.66 nm. According to the analysis of thermodynamic parameters, the hydrophobic interaction was identified as the major driving force for the binding with ΔH>0, ΔS>0, which is consistent with the results of molecular docking and the analysis of binding free energy. The residues, LYS199, GLU292, ARG257, ARG218, ALA291, and HIS242, were identified as the key residues in binding site of HSA.
- Hydroxylated polybrominated diphenyl ethers,
- Human serum albumin,
- Spectroscopy,
- Computational simulations,
- Interaction
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