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

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.

A dispersion-corrected DFT calculations on encapsulation of Favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

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Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

“… 8 − 10 In the past, nonbiodegradable nanostructures including nanoclusters, magical nanoparticles, and boron nitride clusters have been utilized as anticancer drug delivery systems. 11 , 12 …”

“…Nanomaterials in the form of nanoalloys, nanoceramics, and nanotubes divert the attention of all researchers because of their excellent applications in drug delivery and oil recovery. − In the past, nonbiodegradable nanostructures including nanoclusters, magical nanoparticles, and boron nitride clusters have been utilized as anticancer drug delivery systems. , …”

“…8−10 In the past, nonbiodegradable nanostructures including nanoclusters, magical nanoparticles, and boron nitride clusters have been utilized as anticancer drug delivery systems. 11,12 At present, research is being performed to design nanomaterials as drug carriers because they have a low dose effect. In 2003, Oku et al for the first time used BN nanoclusters for chemotherapy.…”

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