▎ 摘　　要

In this study, the application of graphene quantum dots (GQDs) and doped GQDs as potential carriers for the delivery of isoniazid (Iso) drug has been investigated, using density functional theory (DFT) calculations. For this purpose, the hexa-peri-hexabenzocoronene (as a GQD model) and its BN-, BP-, AlN-, and AlP-doped (C36X3Y3H18 where X = B, Al and Y = N, P) forms were selected. Our results indicated that the adsorption energies of isoniazid on doped GQDs were more negative than that of pure GQD. Moreover, the calculations showed that adsorption of isoniazid on AlN- and AlP-doped GQDs was thermodynamically favorable. The dipole moments of BP-, AlN-, and AlP-doped GQDs were much greater (5.799, 1.860, and 3.312 D, respectively) than that of pristine GQD (0 D). The AlN-Iso and AlP-Iso complexes had small energy gaps, low chemical potentials, and low global hardnesses, which were appropriate for their attachments to the target site. The nature of interactions was analyzed by the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) analyses. Overall, the results confirmed that the AlN- and AlP-doped GQDs could be used as potential carriers for drug delivery application.