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 XB, Al and YN, 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 AlP-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 noncovalent interaction (NCI) analyses. Consequently, the results demonstrated that the AlN and AlP doped GQDs could be used as potential carriers for delivery of FU drug in the nanomedicine domain.

借助密度泛函理论（DFT）计算，试图研究5-氟尿嘧啶（FU）药物与未掺杂/掺杂的石墨烯量子点（GQD）的相互作用。为此目的，对六环己六苯并二苯并及其BN，BP，AlN和AlP进行了掺杂（C ₃₆ X ₃ Y ₃ H ₁₈，其中X B，Al和YN，P）个表格被选为模型GQD。结果表明，用AlN和AlP掺杂GQDs可以显着增强GQDs吸附FU药物的趋势。此外，吉布斯自由能值表明FU药物在GQDs表面上的吸附是自发发生的。发现AlN-FU和AlP-FU复合物具有高化学反应性，这对于将药物结合到靶位点上至关重要。此外，基于分子中原子的量子理论（QTAIM）和非共价相互作用（NCI）分析，分析了分子间相互作用的性质。因此，结果表明，AlN和AlP掺杂的GQDs可用作潜在药物载体，用于在纳米药物域中递送FU药物。