کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5860009 | 1133162 | 2015 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study
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کلمات کلیدی
TEPenergy of the highest occupied molecular orbitalTEHPTPHPELUMOOrganophosphate flame retardants (OPFRs)p53DnBPTCPPPLSRMSETMPOPFRsEHOMO - انسانQSAR - بزرگسال Triphenylphosphate - ترفتنیل فسفاتTriethylphosphate - تری اتیل فسفاتTrimethylphosphate - تری متیل فسفاتTris(2-chloroethyl)phosphate - تریس (2-کلروتیل) فسفاتTricresyl phosphate - تریکزیل فسفاتPartial least squares - حداقل مربعات جزئی Partial least squares (PLS) - حداقل مربعات جزئی (PLS)applicability domain - دامنه کاربردDocking - داکتQuantitative structure-activity relationship - رابطه ساختاری و فعالیت کمیQuantitative structure–activity relationship (QSAR) - رابطه ساختاری و فعالیت کمی (QSAR)Root mean square error - ریشه میانگین خطای مربعTCEP - ساکتdetermination coefficient - ضریب تعیینOrganophosphate flame retardants - عقب اندازهای شعله ورتوفسفاتBinding affinity - وابستگیlog Kow - چوب کوه
موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
بهداشت، سم شناسی و جهش زایی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study](/preview/png/5860009.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Toxicology Letters - Volume 232, Issue 2, 22 January 2015, Pages 533-541
Journal: Toxicology Letters - Volume 232, Issue 2, 22 January 2015, Pages 533-541
نویسندگان
Fei Li, Lulu Cao, Xuehua Li, Na Li, Zijian Wang, Huifeng Wu,