Binding Mechanism Analysis between AhR Protein and Typical Polybrominated Diphenyl Ether via Molecule Docking

摘要

In this paper, BDE-85 was selected as the typical polybrominated diphenyl ether (PBDE) because of its obvious biological toxicity and the receptor binding affinity (RBA) was taken as the index of biological toxicity. By using the homology modeling, the aryl hydrocarbon receptor (AhR) protein molecule was established for researching the binding mechanism between the AhR protein and BDE-85. The obtained results showed that: the RSMD value of the established AhR protein was 0.049, present reasonable molecule structure and amino acid sequence; among active residues, the hydrophobic amino form a hydrophobic region to improve the molecule docking between the AhR protein and BDE-85, resulting in significant biological toxicity of BDE-85.