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首页> 外文期刊>Applied Surface Science >Unveiling the interaction profile of cisplatin with gold-supported magnesia film
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Unveiling the interaction profile of cisplatin with gold-supported magnesia film

机译：用金支撑镁膜揭示顺铂的相互作用谱

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摘要

As far as we know, the adsorption behavior of coordination complex on metal-supported oxide film has never been systematically investigated before, which obstructs the rational design and functional application of inverse composite catalyst toward chemisorbing substances with coordination bonds. In clinical practice and experiments, magnesia has been used together with cisplatin for intravenous magnesium supplementation, to reduce the side effects of cisplatin. In this contribution, interaction profile between cisplatin anticancer drug with magnesia and gold-supported magnesia is elucidated for the first time utilizing periodic density functional theory (DFT) calculations with dispersion corrections. Equilibrium geometries, translation potential profile, differential charge density contour, particular occupied orbitals, projected density of states and electron localization function are characterized to reveal the structural features and electronic properties of cisplatin chemisorption on magnesia-gold hybrid structure. It is anticipated that the interaction mechanism of cisplatin with inert and nontoxic magnesia film could provide useful clue for novel application of oxide-metal composite constructed by depositing oxide film on metallic slab toward chemisorbing and treating coordination compounds.
机译：据我们所知，在金属负载氧化膜上的协调复合物的吸附行为从未系统地研究过，这阻碍了逆复合催化剂对具有配位键的化学吸附物质的合理设计和功能施加。在临床实践和实验中，氧化镁与顺铂一起使用，用于静脉内镁补充剂，以降低顺铂的副作用。在这种贡献中，利用分散校正的周期性函数理论（DFT）计算首次阐明了具有氧化镁和金属氧化镁的顺铂抗癌药物之间的相互作用谱。平衡几何形状，平移电位曲线，差分电荷密度轮廓，特定占用的轨道，状态密度和电子定位函数的特征在于揭示了在氧化镁 - 金杂化结构上的顺铂化学吸取的结构特征和电子性质。预计利用惰性和无毒氧化镁膜的顺铂相互作用机理可以提供通过沉积在金属板上朝向化学和处理配位化合物的金属板上构成的氧化物 - 金属复合材料的新施用有用的线索。

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  • 来源
    《Applied Surface Science》 |2021年第2期|148365.1-148365.10|共10页
  • 作者

    Song Zhenjun; Fang Silun; Xie Ping; Zhong Aiguo; Ma Chunxin; Han Deman;

  • 作者单位

    Taizhou Univ Sch Pharmaceut & Mat Engn Taizhou 318000 Peoples R China|Nankai Univ Dept Chem Key Lab Adv Energy Mat Chem MOE Tianjin 300071 Peoples R China;

    Taizhou Univ Sch Pharmaceut & Mat Engn Taizhou 318000 Peoples R China;

    Taizhou Univ Sch Pharmaceut & Mat Engn Taizhou 318000 Peoples R China;

    Taizhou Univ Sch Pharmaceut & Mat Engn Taizhou 318000 Peoples R China;

    Hainan Univ State Key Lab Marine Resource Utilizat South Chin Haikou 570228 Hainan Peoples R China;

    Taizhou Univ Sch Pharmaceut & Mat Engn Taizhou 318000 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Oxide-metal composite; Cisplatin; Interface; Potential energy profile; Electronic properties;

    机译：氧化物 - 金属复合材料;顺铂;界面;势能剖面;电子特性;

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