Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study

IF 1 Q4 CHEMISTRY, MULTIDISCIPLINARY
Yosephine Novita Apriati, Bambang Kristiawan, Nikmatul Jannah, A. Nugraheni, S. Sholihun
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引用次数: 0

Abstract

Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were relaxed so that the atomic force was less than 5.0 × 10−3 eV/Å. Structural and electronic properties, such as adsorption energy, formation energy, and charge transfer, were calculated. Results showed that Si-doped fullerene had more negative adsorption energy and lower formation energy than undoped fullerene, indicating that drug molecules could be chemisorbed in Si-doped fullerene. These results contribute to the future drug delivery application.
掺硅富勒烯上的药物分子吸附:密度泛函理论研究
密度泛函理论计算研究了宿主材料掺杂矽的富勒烯与药物分子扑热息痛(一种止痛退烧药)和羟基脲(一种治疗白血病的药物)之间的相互作用。所有原子都被放松,使原子力小于 5.0 × 10-3 eV/Å。对吸附能、形成能和电荷转移等结构和电子特性进行了计算。结果表明,与未掺杂富勒烯相比,掺杂硅的富勒烯具有更高的负吸附能和更低的形成能,这表明药物分子可以在掺杂硅的富勒烯中发生化学吸附。这些结果有助于未来的药物输送应用。
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来源期刊
Indonesian Journal of Chemistry
Indonesian Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.30
自引率
11.10%
发文量
106
审稿时长
15 weeks
期刊介绍: Indonesian Journal of Chemistry is a peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry, including educational chemistry, applied chemistry, and chemical engineering.
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