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题名: Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin
作者: Wu, Zhiwei; Yi, Zhongsheng; Dong, Lu; Zhang, Aiqian
刊名: ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
出版日期: 2016-01
卷号: 41, 期号:0, 页码:259-265
关键词: PAEs ; HSA ; Fluorescence spectroscopy ; Molecular modeling method ; Binding mechanism
DOI: 10.1016/j.etap.2015.12.017
部门归属: 环境化学与生态毒理学国家重点实验室
英文摘要: The interaction between endocrine disruptor phthalic acid esters (PAEs) and human serum albumin (HSA) was studied by fluorescence spectroscopy and molecular modeling methods. The efficiency of energy transfer and the distance between HSA and PAEs were calculated. The results showed that all of the four kinds of PAEs could quench the intrinsic fluorescence of the HSA, with the mechanisms of static quenching and non-radiative energy transfer. Molecular docking study and thermodynamic analysis revealed that the binding behavior was mainly governed by hydrophobic force. And the results of site marker competitive experiments and modeling method suggested that the four PAEs would mainly bind to the HSA in sub-domain IIIA, which demonstrated that the experimental results could coordinate with the theoretical results. Molecular dynamic simulation (MD) revealed that HSA did have a slight conformational change when it bound with PAEs. It also verified the greater stability of HSA-PAEs complex compared to free protein. (C) 2015 Elsevier B.V. All rights reserved.
收录类别: SCI
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内容类型: 期刊论文
URI标识: http://ir.rcees.ac.cn/handle/311016/35900
Appears in Collections:环境化学与生态毒理学国家重点实验室_期刊论文

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