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Chinese Academy of Sciences Institutional Repositories Grid
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  2. 烟台海岸带研究所
  3. 中国科学院烟台海岸带研究所
  4. 中科院海岸带环境过程与生态修复重点实验室
The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach

文献类型：期刊论文

作者Li, Fei1,2; Li, Renmin3; Yang, Xianhai4; You, Liping1,2; Zhao, Jianmin1,2; Wu, Huifeng1,2
刊名MARINE POLLUTION BULLETIN
出版日期2014-08-30
卷号85期号:2页码:516-521
关键词Organophosphate flame retardants (OPFRs) p53 Docking Quantitative structure-activity relationship (QSAR) Binding affinity Multiple linear regression (MLR)
ISSN号0025-326X
产权排序[Li, Fei; You, Liping; Zhao, Jianmin; Wu, Huifeng] Chinese Acad Sci, YICCAS, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai 264003, Peoples R China; [Li, Fei; You, Liping; Zhao, Jianmin; Wu, Huifeng] YICCAS, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China; [Li, Renmin] Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China; [Yang, Xianhai] Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China
通讯作者Li, F (reprint author), Chinese Acad Sci, YICCAS, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai 264003, Peoples R China. fli@yic.ac.cn ; hfwu@yic.ac.cn
中文摘要Concerns have been raised in regards to the environmental impact of the more used organophosphate flame retardants (OPFRs). In this study, to better understand the relationship between molecular structural features of OPFRs and binding affinity for the tumor suppressor p53, an integrated experimental and in silico approach was used. From docking analysis, hydrogen bonding and hydrophobic interactions were found to be the dominant interactions, which implied the binding affinities of the compounds. The binding constants of 5 OPFRs were determined by surface plasmon resonance technology (SPR). Based on the observed interactions, appropriate molecular structural parameters were adopted to develop a quantitative structure-activity relationship (QSAR) model. The developed QSAR model had good robustness, predictive ability and mechanism interpretability. The interactions between the OPFRs and p53 (E-binding) and the partition ability of the OPFRs into the bio-phase are main factors governing the binding affinities. (C) 2013 Elsevier Ltd. All rights reserved.
英文摘要Concerns have been raised in regards to the environmental impact of the more used organophosphate flame retardants (OPFRs). In this study, to better understand the relationship between molecular structural features of OPFRs and binding affinity for the tumor suppressor p53, an integrated experimental and in silico approach was used. From docking analysis, hydrogen bonding and hydrophobic interactions were found to be the dominant interactions, which implied the binding affinities of the compounds. The binding constants of 5 OPFRs were determined by surface plasmon resonance technology (SPR). Based on the observed interactions, appropriate molecular structural parameters were adopted to develop a quantitative structure-activity relationship (QSAR) model. The developed QSAR model had good robustness, predictive ability and mechanism interpretability. The interactions between the OPFRs and p53 (E-binding) and the partition ability of the OPFRs into the bio-phase are main factors governing the binding affinities. (C) 2013 Elsevier Ltd. All rights reserved.
学科主题Environmental Sciences; Marine & Freshwater Biology
研究领域[WOS]Environmental Sciences & Ecology ; Marine & Freshwater Biology
关键词[WOS]ORGANOPHOSPHORUS FLAME RETARDANTS ; SURFACE WATERS ; PLASTICIZERS ; BINDING ; AIR ; AFFINITY ; RECEPTOR ; DOCKING ; COMPLEX ; VITRO
收录类别SCI
语种英语
WOS记录号WOS:000341556100028
源URL[http://ir.yic.ac.cn/handle/133337/8717]  
专题烟台海岸带研究所_中科院海岸带环境过程与生态修复重点实验室
烟台海岸带研究所_海岸带生物学与生物资源利用所重点实验室
作者单位1.Chinese Acad Sci, YICCAS, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai 264003, Peoples R China
2.YICCAS, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China
3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
4.Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China
推荐引用方式
GB/T 7714		 Li, Fei,Li, Renmin,Yang, Xianhai,et al. The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach[J]. MARINE POLLUTION BULLETIN,2014,85(2):516-521.
APA Li, Fei,Li, Renmin,Yang, Xianhai,You, Liping,Zhao, Jianmin,&Wu, Huifeng.(2014).The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach.MARINE POLLUTION BULLETIN,85(2),516-521.
MLA Li, Fei,et al."The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach".MARINE POLLUTION BULLETIN 85.2(2014):516-521.

入库方式： OAI收割

来源：烟台海岸带研究所

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