Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin
文献类型：期刊论文
| 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 |
| 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 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/35900]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wu, Zhiwei,Yi, Zhongsheng,Dong, Lu,et al. Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin[J]. ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,2016,41(0):259-265. |
| APA | Wu, Zhiwei,Yi, Zhongsheng,Dong, Lu,&Zhang, Aiqian.(2016).Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin.ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,41(0),259-265. |
| MLA | Wu, Zhiwei,et al."Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin".ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY 41.0(2016):259-265. |
入库方式： OAI收割
来源：生态环境研究中心
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