期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1231, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.comptc.2023.114403
关键词
Borophene; DFT; Drug delivery; Glucose
In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
In view of the urgent need for developing new materials for biomedical applications, we report on multi-facet study of functionalized borophene as a possible sensor or transporter of glucose. The adsorption of a glucose molecule on [MB36]+(M = Li, Na, K), [MB36]2+ (M = Be, Mg, Ca), and [MB36]3+ (M = B, Al, Ga) complexes were studied both in gas and in water phase, conforming that [MB36]+, [MB36]2+, [MB36]3+ are highly efficient as glucose adsorbers with the binding energies of-34 to-135 kcal/mol in the gas phase, and-12 to-111 kcal/mol in water as calculated with the PBE0-D3/def2-TZVP. Borophene adorned with beryllium have the highest adsorption energies, while the complexes with Li, Na and K are characterized with lower binding energy values. Thus, the systems with 1+ oxidation state are more promising for intelligent drug delivery, while [MB36]+, [MB36]2+, [MB36]3+ are more suitable for designing biosensors of glucose.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据