Design and evaluation of the chemical functionalized BxCyNz (x = z = 1, y = 2) nanotube as an anticancer drug delivery vehicle

Abstract

One of the most studied biomedical applications of nanomaterials is their use as drug delivery vehicles to mitigate the side effects of various anticancer agents. Side effects are usually caused by drug delivery. The performance of both pure BC2N nanotube (BC2NNT) and chemically functionalized BC2NNTs as drug delivery vehicles for ciclopirox (CPX) is investigated by density functional theory (DFT) calculations. It has been found that the interaction of CPX with pure BC2NNTs is weak (−11.27 kcal mol−1). Therefore, the interaction of CPX with functionalized BC2NNTs was investigated. Examination of the values related to the adsorption energies of CPX at the surface of pure and functionalized BC2NNTs showed that the formation of a hydrogen bond between the active parts of CPX and the carboxyl group of functionalized BC2NNTs has a significant effect on drug adsorption and its thermodynamic stability. In addition, the functionalized BC2NNTs were stable in the water phase with negative solvation energies, which were conducive to CPX delivery applications. This study presents a new strategy for achieving high densities of CPX on BC2NNTs.