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论文类型：期刊论文

发表时间：2014-11-01

发表刊物：CHEMICAL RESEARCH IN TOXICOLOGY

收录刊物：SCIE、Scopus

卷号：27

期号：11

页面范围：1918-1925

ISSN号：0893-228X

摘要：Organophosphate flame retardants (OF'FRs) have caused widespread concern because of the harm to the environment. In this study, to better explain the mechanism the,binding of OPFRs with the tumor suppressor gene p53, and integrated experimental -and in silico approach was used. The binding constants of 10 OPFRs were measured by surface plasmon resonance technology (SPR). The effect of OPFlts on p53 gene and protein expression in ZF4 cells was determined by quantitative real-time cR and Western blotting. Molecular docking and dynamics simulation.were explored to find that the H-bonds and hydrophobic interactions observed interactions, proper structural descriptors were used to build the nantitative structure activity relationship (QSAR) model. The current QSAR Model proyided, robustness, predictive ability, and mechanism interpretability. The pp a domain e QSAR was discussed by the Williams plot. The results showed bondarid electrostatic interaction governed the binding affinities between OPFRs and p53.