The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach

doi:10.1016/j.marpolbul.2013.12.038

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	The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach
	Li, Fei1,2 ; Li, Renmin3 ; Yang, Xianhai 4; You, Liping 1,2; Zhao, Jianmin 1,2; Wu, Huifeng 1,2
	2014-08-30
发表期刊	MARINE POLLUTION BULLETIN
卷号	85 期号:2 页码:516-521
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.
文章类型	Article
关键词	Organophosphate Flame Retardants (Opfrs) P53 Docking Quantitative Structure-activity Relationship (Qsar) Binding Affinity Multiple Linear Regression (Mlr)
WOS标题词	Science & Technology ; Life Sciences & Biomedicine
DOI	10.1016/j.marpolbul.2013.12.038
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研究方向	Environmental Sciences & Ecology ; Marine & Freshwater Biology
WOS类目	Environmental Sciences ; 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.qibebt.ac.cn/handle/337004/6122
专题	公共实验室
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.