Graphene-like BC3 and NC3 flakes as promising drug delivery systems

Abstract

In recent years, two-dimensional nanostructures have become some of the most interesting to be studied for application in the drug delivery. Novel two-dimensional layers, denoted by BC 3 and NC 3 flakes, have been previously synthesized. Motivated by these interesting nanomaterials, in the present study, we have investigated the pristine graphene as well as BC 3 and NC 3 flakes as versatile drug delivery systems. The main objective of the present work is to study the interaction of graphene, BC 3 , and NC 3 flakes with 5-fluorouracil (FU) anticancer drug using the density functional theory (DFT). We found that the more negative values of adsorption energies in the solvent phase reveal that the considered flakes can improve their solubility and modify their interaction with the drug in the aqueous phase. Also, our ultraviolet–visible analysis shows that the electronic spectra of the drug/sheet complexes show a blue shift toward lower wavelengths. To gain insight into the binding features of considered systems with FU drug, the Atoms in Molecules analysis was also performed. Our results determine the electrostatic features of the drug/BC 3 flake bonding. Therefore, ore calculations demonstrated that the graphene-like BC 3 flake could be used as potential carrier for the delivery of the 5-fluorouracil anticancer drug. Graphene-like BC3 flake as versatile drug delivery system. • The stability and electronic properties of graphene-like BC 3 and NC 3 flakes were studied. • The 5-fluorouracil adsorption on the surface of BC 3 is more favorable than the NC 3 . • Electronic spectra of drug/flake complexes exhibit a blue shift toward lower wavelengths. • BC 3 flake could be used as potential carrier for delivery of 5-fluorouracil in the nanomedicine domain.