Investigating the affinity of BDE154 and 3OH-BDE154 with HSA: Experimental and simulation validation.
The physicochemical properties of polybrominated diphenyl ethers are important for modeling their transport, but these data are often missing. Here, satisfactory bioactivity results were obtained using human serum albumin as the carrier, 2,2',4,4',5,6'-hexabromodiphenyl ether (BDE154) and 3-hydroxy-2,2',4,4', 5,6'-hexabromodiphenyl ether (3OH-BDE154) as the ligands, using UV-visible absorbance, fluorescence, circular dichroism, molecular docking, and molecular dynamics methods. The interactions between human serum albumin and BDE154 or 3OH-BDE154 were verified, consistent with the static quenching procedure. At pH 7.4, the binding constants of the complexes for site I were relatively comparable and increased in the order BDE154<3OH-BDE154. Then, the secondary structure and kinetic parameters of albumin were analyzed using the circular dichroism spectra and GROMACS software. The data obtained from these simulations indicate that hydrophobic attraction might be the key factor for the stability of complexes. The docking experiments provided further insight into the hydrophobic pocket and showed that 3OH-BDE154 has a stronger binding affinity to human serum albumin than BDE154. The experimental spectral data were obtained and compared with the simulation results, showing good agreement. A detailed analysis of PBDEs-HSA interactions would provide valuable information to better understand the interaction on this class of compounds.
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, China.
Wu
W
Yang
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, China.
Lulu
L
Yang
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, China. Electronic address: yzs@glut.edu.cn.
Zhongsheng
Z
Yi
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, China.
Zhiwei
Z
Wu
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, China.
Jinfang
J
Nie
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China.
Aiqian
A
Zhang
D055768:Halogenated Diphenyl Ethers / Q000737:chemistry*; D006801:Humans; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011075:Polybrominated Biphenyls / Q000737:chemistry*; D011485:Protein Binding; D017433:Protein Structure, Secondary; D012709:Serum Albumin / Q000737:chemistry*; D013816:Thermodynamics
C000621705:3-hydroxy-2,2',4,4',5,6'-hexabromodiphenyl ether; D055768:Halogenated Diphenyl Ethers; D011075:Polybrominated Biphenyls; D012709:Serum Albumin; C533761:hexabromodiphenyl ether 154
Binding studies; Circular dichroism; Human serum albumin; Molecular dynamics