Interaction studies of polybrominated diphenyl ethers (PBDEs) with human serum albumin (HSA): Molecular docking investigations

Abstract

This work has evaluated the interactions of HSA and typical PBDEs (BDE47, BDE99, BDE100, BDE153 and BDE209) at molecular level by modelling. Apart from the BDE209, PBDEs with higher molecular weight show higher binding energy with the residues of HSA. The BDE209 without H atoms has the lowest binding energy (-ΔG_binding: 4.30calmol^-1) than other PBDEs (-ΔG_binding: 7.93-8.42calmol^-1). The BDE99 shows a higher binding energy than its isomer (BDE100). On the other hand, the lgK_ow-depth plotting figure shows that a higher K_ow value (hydrophobicity) of PBDEs is accompanied by a deeper binding site within the central channel of HSA. This work may provide a theoretical method to assess the transport and distribution of PBDEs in human body.

Keywords: Binding depth; Human serum albumin; Molecule docking; Polybrominated diphenyl ethers.