The capability of boron carbide nanotube as a nanocarrier for fluorouracil anticancer drug delivery; DFT study

Abstract

Various nanostructures are investigated mainly to discover their potential applications in drug delivery for cancer treatment. In fact, the delivery of anti-cancer drugs to specific tumour cells leads to the reduction of adverse side effects. In the present study, the capability of the pure NC3 carbon-like nanotube (NC3NT) for the drug delivery of an anti-cancer drug, Fluorouracil (5FU), was evaluated by performing the density functional theory calculations (B3LYP-D3/6-31G (d, p) level of theory). Based on our calculations, the energy of adsorption (Eads) for 5FU@NC3NT structures is approximately −20.88 in the gas phase and −34.91 kcal mol−1 in the aqueous phase. Also, energies of adsorption in the solvent phase, which have negative values, indicated that not only the solubility of the nanotubes enhanced but also the interaction between these nanostructures and the drug was changed in a solvent medium. Furthermore, a considerable transfer of charge was detected from the 5FU molecules to the surface of the NC3NT via natural bond orbital (NBO) and fractional charge transfer studies. Moreover, based on the UV–visible investigations, a shift toward smaller wavelengths (∼23 nm) with a blue color was observed in the electronic spectra of the druganostructure structures. Therefore, according to the calculations performed in this study, the NC3NT could be employed as a suitable carrier for delivering 5FU.