A comparative study of the carbon-based nanostructures for the delivery and detection of drug metronidazole

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2024-09-02 DOI:10.1016/j.diamond.2024.111562

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Abstract

The interactions between the metronidazole molecule and three different carbon-based nanostructures, fullerene (C₆₀), carbon nanotube (CNT), and carbon nanosheet (CNS), were examined using density functional theory (DFT) calculations. The results indicate that C₆₀ attaches metronidazole more stronger than CNT and CNS, and the adsorption energies of metronidazole with C₆₀, CNT, and CNS are decreased after considering the solvent effects. The variation in energy gaps follows the order of CNS > C₆₀ > CNT, indicating that CNS has better sensing performance for metronidazole compared to fullerene and CNT. Both CNT and CNS show a reasonable recovery time at an achievable operating temperature. According to the quantum theory of atoms in molecules (QTAIM) and symmetry-adapted perturbation theory (SAPT), the dispersion component is the primary factor in stabilization, followed by electrostatic interaction. Simulated infrared (IR) and ultraviolet-visible (UV–Vis) spectra provide a basis reference for further structural characterization. This work indicates that carbon-based nanomaterials have potential applications in the delivery and detection of metronidazole.

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用于递送和检测药物甲硝唑的碳基纳米结构比较研究

利用密度泛函理论（DFT）计算研究了甲硝唑分子与富勒烯（C60）、碳纳米管（CNT）和碳纳米片（CNS）这三种不同碳基纳米结构之间的相互作用。结果表明，C60 对甲硝唑的吸附比 CNT 和 CNS 更强，考虑溶剂效应后，甲硝唑与 C60、CNT 和 CNS 的吸附能均有所下降。能隙的变化遵循 CNS > C60 > CNT 的顺序，表明与富勒烯和 CNT 相比，CNS 具有更好的甲硝唑传感性能。在可达到的工作温度下，CNT 和 CNS 都能显示出合理的恢复时间。根据分子中原子的量子理论（QTAIM）和对称适配扰动理论（SAPT），分散成分是稳定的主要因素，其次是静电作用。模拟红外（IR）和紫外可见（UV-Vis）光谱为进一步的结构表征提供了参考依据。这项工作表明，碳基纳米材料在输送和检测甲硝唑方面具有潜在的应用前景。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.