Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed, and two d...

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Bibliographic Details
Published in:Applied sciences 2022-01, Vol.12 (2), p.879
Main Authors: Nafiu, Suleiman, Apalangya, Vitus Atanga, Yaya, Abu, Sabi, Edward Benjamin
Format: Article
Language:English
Subjects:
Adsorption
armchair
Bioavailability
Boron
Boron nitride
boron nitride nanotube
Cancer
Carbon
Curcumin
Density functional theory
DFT
Drug carriers
Drug delivery
Drugs
Efficiency
Electrical properties
Energy
HOMO–LUMO analysis
Molecular orbitals
Nanotechnology
Surface chemistry
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Summary:The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed, and two different interactions were investigated, including the interaction of the curcumin molecule with the outer and inner surfaces of the BNNT. The adsorption of curcumin molecules on the investigated BNNT inside the surface is a more favorable process than adsorption on the outside surface, and the more persistent and stronger connection correlates with curcumin molecule adsorption in this case. Furthermore, analysis of the HOMO–LUMO gap after the adsorption process showed that the HOMO value increased marginally while the LUMO value decreased dramatically in the curcumin-BNNT complexes. As a result, the energy gaps between HOMO and LUMO (Eg) are narrowed, emphasizing the stronger intermolecular bonds. As a result, BNNTs can be employed as a drug carrier in biological systems to transport curcumin, an anticancer medication, and thereby improve its bioavailability.
ISSN:2076-3417
2076-3417
DOI:10.3390/app12020879