▎ 摘　　要

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 BC3 and NC3 flakes, have been previously synthesized. Motivated by these interesting nanomaterials, in the present study, we have investigated the pristine graphene as well as BC3 and NC3 flakes as versatile drug delivery systems. The main objective of the present work is to study the interaction of graphene, BC3, and NC3 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/BC3 flake bonding. Therefore, ore calculations demonstrated that the graphene-like BC3 flake could be used as potential carrier for the delivery of the 5-fluorouracil anticancer drug.