title: Molecular interaction of PCB153 to human serum albumin: insights from spectroscopic and molecular modeling studies.
abstract: Polychlorinated biphenyls (PCBs) possessed much potential hazard to environment because of its chemical stability and biological toxicity. Here, we identified the binding mode of a representative compound, PCB153, to human serum albumin (HSA) using fluorescence and molecular dynamics simulation methods. The fluorescence study showed that the intrinsic fluorescence of HSA was quenched by addition of PCB153 through a static quenching mechanism. The thermodynamic analysis proved the binding behavior was mainly governed by hydrophobic force. Furthermore, as evidenced by site marker displacement experiments using two probe compounds, it revealed that PCB153 acted exactly on subdomain IIIA (site II) of HSA. On the other hand, the molecular dynamics studies as well as free energy calculations made another important contribution to understand the conformational changes of HSA and the stability of HSA-PCB153 system. Molecular docking revealed PCB153 can bind in a large hydrophobic activity of subdomain IIIA by the hydrophobic interaction and hydrogen bond interactions between chlorine atoms and residue ASN391. The present work provided reasonable models helping us further understand the transporting, distribution and toxicity effect of PCBs when it spread into human blood serum.
authors: School of Pharmacy, Lanzhou University, Lanzhou 730000, China.
authors: Chao
authors: C
authors: Han
authors: Senbiao
authors: S
authors: Fang
authors: Huiming
authors: H
authors: Cao
authors: Yan
authors: Y
authors: Lu
authors: Yaqiong
authors: Y
authors: Ma
authors: Dongfeng
authors: D
authors: Wei
authors: Xiaoyun
authors: X
authors: Xie
authors: Xiaohua
authors: X
authors: Liu
authors: Xin
authors: X
authors: Li
authors: Dongqing
authors: D
authors: Fei
authors: Chunyan
authors: C
authors: Zhao
mesh_terms: D001665:Binding Sites; D004785:Environmental Pollutants / Q000737:chemistry*; D006801:Humans; D056004:Molecular Dynamics Simulation; D011078:Polychlorinated Biphenyls / Q000737:chemistry*; D012709:Serum Albumin / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics
chemical_list: D004785:Environmental Pollutants; D012709:Serum Albumin; D011078:Polychlorinated Biphenyls; C014024:2,4,5,2',4',5'-hexachlorobiphenyl