Studies on the interaction of BDE-47 and BDE-209 with acetylcholinesterase (AChE) based on the neurotoxicity through fluorescence, UV-vis spectra, and molecular docking

Toxicol Lett. 2018 May 1;287:42-48. doi: 10.1016/j.toxlet.2018.01.018. Epub 2018 Feb 1.


The neurotoxicity of polybrominated diphenyl ethers (PBDEs) has been of concern. Acetylcholinesterase (AChE) is a critical enzyme in the central and peripheral nervous system related to neurotoxicity. The interaction between BDE-47, BDE-209, and AChE was investigated through fluorescence and UV-vis spectra combined with molecular docking. Both BDE-47 and BDE-209 bound with AChE and changed the microenvironment of some amino acid residues, resulting in a change of AChE conformation. Hydrophobic interaction is the main binding force between BDE-47, BDE-209, and AChE, and electrostatic interaction exists according to the thermodynamic parameters of the interaction between them. A hydrophobic interaction of BDE-47-AChE and BDE-209-AChE has been confirmed through molecular docking to dominate the binding force. The binding constants of BDE-47-AChE and BDE-209-AChE were 4.2 × 104 and 4.1 × 104 L/mol, respectively, and the lowest binding energies of BDE-47-AChE and BDE-209-AChE were -7.8 and -5.9 kJ/mol, respectively. BDE-47 is more likely to bind with AChE than BED-209.

Keywords: Acetylcholinesterase (AChE); BDE-209; BDE-47; Molecular docking; Spectra.

MeSH terms

  • Acetylcholinesterase / chemistry
  • Acetylcholinesterase / metabolism*
  • Binding Sites
  • Flame Retardants / metabolism
  • Flame Retardants / toxicity*
  • Halogenated Diphenyl Ethers / chemistry
  • Halogenated Diphenyl Ethers / metabolism
  • Halogenated Diphenyl Ethers / toxicity*
  • Humans
  • Hydrophobic and Hydrophilic Interactions
  • Molecular Docking Simulation*
  • Neurotoxicity Syndromes / enzymology*
  • Protein Binding
  • Protein Conformation
  • Risk Assessment
  • Spectrometry, Fluorescence*
  • Spectrophotometry, Ultraviolet*
  • Static Electricity
  • Structure-Activity Relationship
  • Thermodynamics


  • Flame Retardants
  • Halogenated Diphenyl Ethers
  • 2,2',4,4'-tetrabromodiphenyl ether
  • Acetylcholinesterase
  • decabromobiphenyl ether