抗糖尿病药物在B12N12和XB11N12(其中X = Ga, Al, In)纳米笼表面的吸附效果:与COSMO见解的比较DFT研究

IF 3.1 3区 化学 Q3 CHEMISTRY, PHYSICAL
Samiron Kumar Saha , Maliha Nishat , Md. Rayhan Mostofa , Md. Abul Hasnat , Al-Amin
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引用次数: 0

摘要

在DFT框架内研究了米格列醇(MT)药物在原始和(Al, Ga, In)掺杂氮化硼(BN)纳米笼上的吸附现象。MT/AlB11N12和MT/GaB11N12配合物的负吸附能最高,具有较高的稳定性,有利于MT给药。此外,这些配合物的BN的HOMO-LUMO能隙分别显著降低了48.28%和47.95%。此外,基于量子分子描述符预测这两种配合物具有较高的灵敏度和反应性。因此,这些纳米笼更适合作为MT给药系统的载体。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

The adsorption effect of an anti-diabetic drug on the surface of B12N12 and XB11N12 (where X = Ga, Al, In) nanocages: A comparative DFT study with COSMO insights

The adsorption effect of an anti-diabetic drug on the surface of B12N12 and XB11N12 (where X = Ga, Al, In) nanocages: A comparative DFT study with COSMO insights
The adsorption phenomenon of miglitol (MT) drug onto the pristine and (Al, Ga, and In) doped boron nitride (BN) nanocages has been studied within the DFT framework. The MT/AlB11N12 and MT/GaB11N12 complexes obtained the highest negative adsorption energy, which makes them highly stable and favorable for MT drug delivery. Besides, HOMO-LUMO energy gaps of the BN of these complexes are significantly reduced by 48.28 % and 47.95 %, respectively. Moreover, these two complexes are predicted to have high sensitivity and reactivity based on quantum molecular descriptors. Therefore, these nanocages are more suitable carriers for the MT drug delivery system.
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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