多溴联苯醚（PBDEs）与人血清白蛋白（HSA）的相互作用研究：分子对接研究。
Interaction studies of polybrominated diphenyl ethers (PBDEs) with human serum albumin (HSA): Molecular docking investigations.
机构信息
Department of Environmental Engineering, Harbin Institute of Technology, Weihai, 2# Wenhua West Road, Weihai, 264209, PR China.
Department of Environmental Engineering, Harbin Institute of Technology, Weihai, 2# Wenhua West Road, Weihai, 264209, PR China; State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, 73# Huanghe Road, Harbin 150090, PR China; Guangzhou Key Laboratory of Environmental Exposure and Health, School of Environment, Jinan University, Guangzhou 510632, PR China.
出版信息
Environ Toxicol Pharmacol. 2017 Sep;54:34-39. doi: 10.1016/j.etap.2017.06.005. Epub 2017 Jun 24.
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: 4.30calmol) than other PBDEs (-ΔG: 7.93-8.42calmol). The BDE99 shows a higher binding energy than its isomer (BDE100). On the other hand, the lgK-depth plotting figure shows that a higher K 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.
本工作通过建模评估了 HSA 与典型 PBDEs（BDE47、BDE99、BDE100、BDE153 和 BDE209）之间的分子相互作用。除了 BDE209 之外，分子量更高的 PBDEs 与 HSA 残基的结合能更高。不含 H 原子的 BDE209 比其他 PBDEs（-ΔG：7.93-8.42calmol）具有更低的结合能（-ΔG：4.30calmol）。BDE99 比其异构体（BDE100）具有更高的结合能。另一方面，lgK-depth 绘图图表明，PBDEs 的更高 K 值（疏水性）伴随着 HSA 中心通道内更深的结合位点。这项工作可能为评估 PBDEs 在人体内的转运和分布提供了一种理论方法。
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