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| Investigation on Interaction between 2,3,3′-Trichloro Biphenyl and Human Serum Albumin by Computer Simulation and Spectroscopy |
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| DOI：10.3969/j.issn.1004-4957.年份.月份 |
| KeyWord:2,3,3′-trichloro biphenyl(PCB-20) HSA molecular docking molecular dynamics simulation spectroscopy |
| Author | Institution |
| 艾芳婷，易忠胜*，蒙延娟，张爱茜 |
1.桂林理工大学化学与生物工程学院;2.环境化学与生态毒理学国家重点实验室，中国科学院生态环境研究中心 |
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| Abstract: |
| The interaction between 2,3,3′-trichloro biphenyl(PCB-20) and human serum albumin(HSA) was investigated by molecular docking，molecular dynamics(MD) simulation，fluorescence spectroscopy，ultraviolet spectrum and synchronous fluorescence.The intrinsic fluorescence quenching of HSA by PCB-20 was a result of the formation of PCB20-HSA complex，and the quenching reasons were both static quenching and non-radiation energy transfer，which was consistent with the molecular docking.Molecular docking studies and thermodynamic analysis revealed that the binding behavior was mainly governed by hydrophobic force.MD and synchronous fluorescence revealed that HSA does have a slight conformational change when it binds with PCB-20.MD simulation also provided a support that the stability of HSA-PCB20 complex are better than that of free protein with PCB-20.Excellent agreement was found between the experimental and theoretical results. |
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