Abstract
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.
Highlights
Non-carbon nanostructures, as well as boron nitride nanotube (BNNT), have attracted a lot of attention due to their thermal and chemical stability, together with their mechanical properties [1]
As CNTs are used as drug carriers, many biochemical problems arise concerning the interactions between drug molecules and carbon nanotubes
The BNNTs are non-cytotoxic compared to carbon nanotubes (CNTs), with their large bandgap and the independence of electronic properties from the nanotube diameter, which is very chemically stable [18]
Summary
Non-carbon nanostructures, as well as BNNTs, have attracted a lot of attention due to their thermal and chemical stability, together with their mechanical properties [1]. Due to the theory of the adsorption of different molecules such as urea [9], CO2 [10], NH3 [11], Ni [12], and anticancer drugs [13] in nanotubes, various experiments have occurred in recent years. One of the most significant nanomaterials studied in the pharmaceutical drug system has been carbon nanotubes (CNT) [14]. As CNTs are used as drug carriers, many biochemical problems arise concerning the interactions between drug molecules and carbon nanotubes. The BNNTs are non-cytotoxic compared to carbon nanotubes (CNTs), with their large bandgap and the independence of electronic properties from the nanotube diameter, which is very chemically stable [18]. Curcumin is a tautomeric compound present in organic solvents as an enolic form and water as a keto form [19]
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