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
Samiron Kumar Saha , Maliha Nishat , Md. Rayhan Mostofa , Md. Abul Hasnat , Al-Amin
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引用次数: 0
Abstract
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.
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.