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.

近年来，二维纳米结构已成为研究用于药物输送的最有趣的一些结构。先前已经合成了以BC ₃和NC ₃薄片表示的新型二维层。在这些有趣的纳米材料的推动下，在本研究中，我们研究了原始石墨烯以及BC ₃和NC ₃薄片作为通用的药物递送系统。本工作的主要目的是研究石墨烯，BC ₃和NC ₃的相互作用使用密度泛函理论（DFT）将5氟尿嘧啶（FU）抗癌药制成薄片。我们发现溶剂相中吸附能的负值更大，这表明所考虑的薄片可以提高其溶解度并改变其与药物在水相中的相互作用。同样，我们的紫外-可见分析表明，药物/片状复合物的电子光谱显示向较低波长的蓝移。为了深入了解所考虑的系统与FU药物的结合特征，还进行了分子原子分析。我们的结果确定了药物/ BC ₃薄片键合的静电特征。因此，矿石计算表明，类似石墨烯的BC ₃ 薄片可用作5-氟尿嘧啶抗癌药物的潜在载体。