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首页> 外文期刊>RSC Advances >Do the fragments from decomposed ZIF-8 greatly affect some of the intramolecular proton-transfer of thymine? A quantum chemical study
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Do the fragments from decomposed ZIF-8 greatly affect some of the intramolecular proton-transfer of thymine? A quantum chemical study

机译：来自分解的ZIF-8的碎片是否大大影响了胸腺嘧啶的一些分子内质子转移？ 量子化学研究

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摘要

The intramolecular proton-transfer processes of thymine were investigated by the density functional theory method. It is shown that the mutation from keto (T) to enol (T ') form is affected by zeolitic imidazolate framework-8 (ZIF-8) fragments such as single 2-methylimidazole neutral crystals (M), and negatively charged 2-methylimidazole ligands (M-). Results show that with the number (n) of water (w) molecules that assist proton-transfer increasing from 1 to 4, the order of the tautomeric energy barriers (in kcal mol(-1)) is T-2w (16.3) T-1w (17.6) T-3w (17.8) T-4w (20.5). In the presence of M, the order of energy barrier is MT-2w (16.6) MT-1w (17.7) MT-3w (18.9) MT-4w (20.8). M- has a catalysis effect on the energy barrier and the order is M-T-2w (14.4) M-T-3w (15.2) M-T-1w (16.3) M-T-4w (16.8). The attachment of the M- fragment slightly promotes the proton-transfer processes in some instances. The characterization of the proton-transfer processes is helpful to understand the genotoxicity of ZIF-8 during drug delivery applications.
机译：胸腺嘧啶的分子内质子转移过程是由密度泛函理论方法调查。结果表明，从酮（T），以烯醇（T“）的突变形式是由沸石咪唑酯骨架-8（ZIF-8）片段如单2-甲基咪唑中性晶体（M），和带负电的2-甲基咪唑的影响配体（M-）。结果表明，编号为（n）的水（W），该辅助质子传递从1到4的互变异构能垒的顺序增加分子（以kcal摩尔（-1））为T-2W（16.3）＆LT ; T-1瓦特（17.6）＆LT; T-3瓦特（17.8）＆LT; T-4瓦特（20.5）。在M的存在，能量势垒的顺序是MT-2W（16.6）＆LT; MT-1W（17.7）＆LT; MT-3W（18.9）＆LT; MT-4W（20.8）。 M-对能量屏障的催化效果和顺序为M-T-2W（14.4）＆LT; M-T-3瓦特（15.2）＆LT; M-T-1瓦特（16.3）＆LT; M-T-4瓦特（16.8）。所述M-片段的安装稍有促进在一些情况下质子转移过程。质子转移过程的表征是有助于理解在药物递送应用ZIF-8的基因毒性。

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  • 来源
    《RSC Advances》 |2018年第48期|共8页
  • 作者

    Li Dejie; Han Ying; Li Huijuan; Zhang Ping; Kang Qi; Shen Dazhong;

  • 作者单位

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Key Lab Mol &

    Nano Probes Minist Educ Shandong Pr Jinan 250014 Shandong Peoples R China;

    Shandong Univ Sch Chem &

    Chem Engn Natl Engn Res Ctr Colloidal Mat Jinan 250100 Shandong Peoples R China;

    Shandong Univ Sci &

    Technol Coll Chem &

    Environm Engn Qingdao 266590 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Key Lab Mol &

    Nano Probes Minist Educ Shandong Pr Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Key Lab Mol &

    Nano Probes Minist Educ Shandong Pr Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Key Lab Mol &

    Nano Probes Minist Educ Shandong Pr Jinan 250014 Shandong Peoples R China;

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