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首页> 外文期刊>The Science of the Total Environment >Roles of maize cytochrome P450 (CYP) enzymes in stereo-selective metabolism of hexabromocyclododecanes (HBCDs) as evidenced by in vitro degradation, biological response and in silico studies
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Roles of maize cytochrome P450 (CYP) enzymes in stereo-selective metabolism of hexabromocyclododecanes (HBCDs) as evidenced by in vitro degradation, biological response and in silico studies

机译：体外降解，生物学反应和计算机模拟研究证明，玉米细胞色素P450（CYP）酶在六溴环十二烷（HBCD）立体选择性代谢中的作用

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摘要

In vitro biotransformation of HBCDs by maize cytochrome P450 (CYP) enzymes, responses of CYPs to HBCDs at protein and transcription levels, and in silico simulation of interactions between CYPs and HBCDs were investigated in order to elucidate the roles of CYPs in the metabolism of HBCDs in maize. The results showed that degradation reactions of HBCDs by maize microsomal CYPs followed the first-order kinetics and were stereo-selective, with the metabolic rates following the order (-)gamma- (+)gamma- (+)alpha- (-)alpha-HBCD. The hydroxylated metabolites OH-HBCDs, OH-PBCDs and OH-TBCDs were detected. (+)/(-)-alpha-HBCDs significantly decreased maize CYP protein content and inhibited CYP enzyme activity, whereas (+)/(-)-gamma-HBCDs had obvious effects on the induction of CYPs. HBCDs selectively mediated the gene expression of maize CYPs, including the isoforms of CYP71C3v2, CYP71C1, CYP81A1, CYP92A1 and CYP97A16. Molecular docking results suggested that HBCDs could bind with these five CYPs, with binding affinity following the order CYP71C3v2 CYP81A1 CYP97A16 CYP92A1 CYP71C1. The shortest distances between the Br-unsubstituted C atom of HBCD isomers and the iron atom of heme in CYPs were 4.18-11.7 angstrom, with only the distances for CYP71C3v2 being shorter than 6 angstrom (4.61-5.38 angstrom). These results suggested that CYP71C3v2 was an efficient catalyst for degradation of HBCDs. For (+)alpha- and (-)gamma-HBCDs, their binding affinities to CYPs were lower and the distances to the iron atom of heme in CYPs were shorter than their corresponding antipodes, consistent with the in vitro experimental results showing that they had shorter half-lives and were more easily hydroxylated. This study provides solid evidence for the roles of maize CYPs in the metabolism of HBCDs, and gives insight into the molecular mechanisms of the enantio-selective metabolism of HBCDs by plant CYPs. (C) 2018 Elsevier B.V. All rights reserved.
机译：研究了玉米细胞色素P450（CYP）酶对HBCD的体外生物转化，CYP对HBCD在蛋白质和转录水平上的反应以及CYP和HBCD之间相互作用的计算机模拟，以阐明CYP在HBCD代谢中的作用。在玉米中。结果表明，玉米微粒CYP对HBCD的降解反应遵循一级动力学，并且具有立体选择性，代谢速率遵循（-）γ->（+）γ->（+）α->（ -）alpha-六溴环十二烷。检测到羟基化代谢物OH-HBCD，OH-PBCD和OH-TBCD。 （+）/（-）-α-六溴环十二烷显着降低玉米CYP蛋白含量并抑制CYP酶活性，而（+）/（-）-γ-六溴环十二烷对CYP的诱导有明显影响。六溴环十二烷选择性介导玉米CYP的基因表达，包括CYP71C3v2，CYP71C1，CYP81A1，CYP92A1和CYP97A16的同工型。分子对接结果表明，六溴环十二烷可以与这五个CYP结合，并以CYP71C3v2

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  • 来源
    《The Science of the Total Environment》 |2019年第15期|364-372|共9页
  • 作者

    Huang Honglin; Wang Dan; Wen Bei; Lv Jitao; Zhang Shuzhen;

  • 作者单位

    Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, POB 2871, Beijing 100085, Peoples R China;

    Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, POB 2871, Beijing 100085, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China;

    Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, POB 2871, Beijing 100085, Peoples R China;

    Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, POB 2871, Beijing 100085, Peoples R China;

    Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, POB 2871, Beijing 100085, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    HBCDs; Metabolism; Maize; Plant CYPs; In vitro; In silico;

    机译：六溴环十二烷;代谢;玉米;植物CYP;体外;计算机模拟;

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