Institutional Repository of Key Laboratory of Coastal Zone Environmental Processes, Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences (KLCEP)
| Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study | |
Li, Fei ; Cao, Lulu; Li, Xuehua; Li, Na; Wang, Zijian; Wu, Huifeng; Wu, HF (reprint author), Chinese Acad Sci, Shandong Prov Key Lab Coastal Zone Environm Proc, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai Inst Coastal Zone Res YIC,YICCAS, Yantai 264003, Shandong, Peoples R China. hfwu@yic.ac.cn
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| 发表期刊 | TOXICOLOGY LETTERS
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| ISSN | 0378-4274 |
| 2015-01-22 | |
| 卷号 | 232期号:2页码:533-541 |
| 关键词 | Organophosphate Flame Retardants (Opfrs) P53 Docking Quantitative Structure-activity Relationship (Qsar) Binding Affinity Partial Least Squares (Pls) |
| DOI | 10.1016/j.toxlet.2014.12.006 |
| 产权排序 | [Li, Fei; Cao, Lulu; Wu, Huifeng] Chinese Acad Sci, Shandong Prov Key Lab Coastal Zone Environm Proc, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai Inst Coastal Zone Res YIC,YICCAS, Yantai 264003, Shandong, Peoples R China; [Li, Xuehua] Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China; [Li, Na; Wang, Zijian] Chinese Acad Sci, Ecoenvironm Sci Res Ctr, State Key Lab Drinking Water Sci & Technol, Beijing 100085, Peoples R China; [Cao, Lulu] Univ Chinese Acad Sci, Beijing 100049, 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 | Health concerns have been raised in regards to the environmental impact of the more frequently used organophosphate flame retardants (OPFRs). In this study, the effects of two typical OPFRs (TCPP and TPhP) on p53 gene expression in human embryo liver L02 cells were determined by quantitative real-time PCR. To better understand the relationship between molecular structural features of OPFRs and binding affinities for the tumor suppressor genes p53, an integrated experimental and in silico approach was used. The interaction of 9 OPFRs with p53 DNA fragment under simulated physiological conditions (phosphate buffer solution of pH 7.40), was explored by UV absorption spectroscopy, fluorescence spectroscopy and molecular modeling method. The binding constants of 9 OPFRs with p53 DNA fragment were determined respectively, using ethidium bromide (EB) as fluorescence probe of DNA. From docking analysis, hydrogen bonding and hydrophobic interactions were found to be the dominant interactions. Based on the observed interactions, appropriate molecular structural parameters were adopted to develop a quantitative structure-activity relationship (QSAR) model. The binding affinities of OPFRs to p53 DNA fragment were related with molecular electrostatic potential. The developed QSAR model had good robustness, predictive ability and mechanism interpretability. (c) 2014 Elsevier Ireland Ltd. All rights reserved. |
| 文章类型 | 期刊论文 |
| 资助机构 | Toxicology |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | FREE-ENERGY RELATIONSHIPS ; ESTROGEN-RECEPTOR ; DNA-BINDING ; ANTICANCER ACTIVITY ; SURFACE WATERS ; PLASTICIZERS ; DOCKING ; CELLS ; SOILS ; PROBE |
| 研究领域[WOS] | National Natural Science Foundation of China [21107136, 21437006] ; International Foundation for Science [F/5230-1] |
| WOS记录号 | WOS:000347852800024 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/8661 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室 |
| 通讯作者 | Wu, HF (reprint author), Chinese Acad Sci, Shandong Prov Key Lab Coastal Zone Environm Proc, Key Lab Coastal Zone Environm Proc & Ecol Remedia, Yantai Inst Coastal Zone Res YIC,YICCAS, Yantai 264003, Shandong, Peoples R China. hfwu@yic.ac.cn |
| 推荐引用方式 GB/T 7714 | Li, Fei,Cao, Lulu,Li, Xuehua,et al. Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study[J]. TOXICOLOGY LETTERS,2015,232(2):533-541. |
| APA | Li, Fei.,Cao, Lulu.,Li, Xuehua.,Li, Na.,Wang, Zijian.,...&Wu, HF .(2015).Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study.TOXICOLOGY LETTERS,232(2),533-541. |
| MLA | Li, Fei,et al."Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study".TOXICOLOGY LETTERS 232.2(2015):533-541. |
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