▎ 摘　　要

With the help of density functional theory (DFT) calculations, it was attempted to investigate the interaction of 5-fluorouracil (FU) drug and undoped/doped graphene quantum dots (GQDs). To this aim, hexa-peri-hexabenzocoronene as well as its BN, BP, AlN and AlP doped (C36X3Y3H18 where X=B, Al and Y=N, P) forms were selected as model GQDs. Results showed that doping of GQDs with AlN and AlP could significantly enhance the tendency of GQDs for adsorption of FU drug. Moreover, Gibbs free energy values indicated that the adsorption of FU drug on the GQDs surfaces was spontaneously occurred. It was found that AlN-FU and AIP-FU complexes had high chemical reactivity, which was crucial for binding of the drug onto the target site. Also, the nature of intermolecular interactions was analyzed based on quantum theory of atoms in molecules (QTAIM) and non covalent interaction (NCI) analyses. Consequently, the results demonstrated that the AIN and AIP doped GQDs could be used as potential carriers for delivery of FU drug in the nanomedicine domain.