DOI: 10.1016/j.marpolbul.2013.12.038
Scopus记录号: 2-s2.0-84906283287
论文题名: The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach
作者: Li F. ; Li R. ; Yang X. ; You L. ; Zhao J. ; Wu H.
刊名: Marine Pollution Bulletin
ISSN: 0025-326X
EISSN: 1879-3363
出版年: 2014
卷: 85, 期: 2 起始页码: 516
结束页码: 521
语种: 英语
英文关键词: Binding affinity
; Docking
; Multiple linear regression (MLR)
; Organophosphate flame retardants (OPFRs)
; P53
; Quantitative structure-activity relationship (QSAR)
Scopus关键词: Docking
; Environmental impact
; Hydrogen bonds
; Linear regression
; Mathematical models
; Molecular graphics
; Surface plasmon resonance
; Binding affinities
; Multiple linear regressions
; Organophosphate flame retardants
; P53
; Quantitative structure-activity relationships
; Binding energy
; di n butylphosphate
; organophosphate
; phosphoric acid tris(2 chloroethyl) ester
; protein p53
; tri n propylphosphate
; tributyl phosphate
; triethyl phosphate
; unclassified drug
; flame retardant
; organophosphate
; ester
; hydrophobicity
; organophosphate
; phosphate
; regression analysis
; resonance
; article
; binding affinity
; binding kinetics
; binding site
; chemical interaction
; chemical structure
; complex formation
; hydrogen bond
; hydrophobic interaction
; molecular docking
; nonhuman
; phase partitioning
; predictive value
; protein binding
; protein expression
; protein induction
; protein interaction
; quantitative structure activity relation
; zebra fish
; chemical phenomena
; chemistry
; computer simulation
; metabolism
; statistical model
; tumor suppressor gene
; Computer Simulation
; Flame Retardants
; Genes, p53
; Hydrogen Bonding
; Hydrophobic and Hydrophilic Interactions
; Linear Models
; Molecular Docking Simulation
; Organophosphates
; Quantitative Structure-Activity Relationship
Scopus学科分类: Agricultural and Biological Sciences: Aquatic Science
; Earth and Planetary Sciences: Oceanography
; Environmental Science: Pollution
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 (Ebinding) and the partition ability of the OPFRs into the bio-phase are main factors governing the binding affinities. © 2013 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/85347
Appears in Collections: 过去全球变化的重建 全球变化的国际研究计划
There are no files associated with this item.
作者单位: Key Laboratory of Coastal Zone Environmental Processes and Ecological Remediation, Yantai Institute of Coastal Zone Research (YIC), Chinese Academy of Sciences (CAS) YICCAS, Yantai 264003, China; Shandong Provincial Key Laboratory of Coastal Zone Environmental Processes, YICCAS, Yantai 264003, China; Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China; Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116024, China
Recommended Citation:
Li F.,Li R.,Yang X.,et al. The interaction between organic phosphate ester and p53: An integrated experimental and in silico approach[J]. Marine Pollution Bulletin,2014-01-01,85(2)