▎ 摘　　要

In recent years, two-dimensional drug delivery systems have become some of the most interesting to be studied. A novel two-dimensional layer, denoted by holey graphene (HG), has been recently synthesized using a simple wet-chemical reaction. Motivated by this fascinating finding, in the present study, we have investigated the HG layers as versatile drug delivery systems. The main objective of the present work is to study the interaction of pristine HG as well as boron and nitrogen-doped HG layers with 5-fluorouracil (FU) anticancer drug using the density functional theory (DFT). The Eads of drugs on the considered systems are in the order FU@BHG (-2.40 eV) > FU@BNHG (-1.67 eV) > FU@NHG (-1.01 eV) > FU@HG (-0.83 eV). We found that the more negative value of adsorption energies in the solvent phase reveals that the HG layers can improve their solubility and modify their interaction with the drug in the aqueous phase. Also, our UV-Vis results show 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/boron-doped HG layers bonding. Therefore, our calculations demonstrated that the HG layers could be used as potential carriers for the delivery of the 5-fluorouracil anti-cancer drug.