Institutional Repository of Key Laboratory of Coastal Zone Environmental Processes, Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences (KLCEP)
| The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach | |
Li, Fei1,2 ; Li, Renmin3; Yang, Xianhai4; You, Liping1,2; Zhao, Jianmin1,2; Wu, Huifeng1,2; 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
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| 发表期刊 | MARINE POLLUTION BULLETIN
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| ISSN | 0025-326X |
| 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) |
| DOI | 10.1016/j.marpolbul.2013.12.038 |
| 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 |
| 作者部门 | 中科院海岸带环境过程与生态修复重点实验室 |
| 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.; 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. |
| 文章类型 | Article |
| 资助机构 | Environmental Sciences & Ecology ; Marine & Freshwater Biology |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | ORGANOPHOSPHORUS FLAME RETARDANTS ; SURFACE WATERS ; PLASTICIZERS ; BINDING ; AIR ; AFFINITY ; RECEPTOR ; DOCKING ; COMPLEX ; VITRO |
| 研究领域[WOS] | Environmental Sciences & Ecology ; Marine & Freshwater Biology |
| WOS记录号 | WOS:000341556100028 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/8717 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室 海岸带生物学与生物资源利用重点实验室_海岸带生物学与生物资源保护实验室 |
| 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 |
| 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.,...&hfwu@yic.ac.cn.(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. |
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