利用纳米结构材料在几个生物医学应用领域中的使用量在过去几十年中显著增加，这归因于它们的纳米尺寸、孔隙度、大表面积、灵敏度和作为药物传递系统的效率。因此，将功能化和原始的纳米结构纳入癌症治疗中，为解决不良药物管理和传递到靶部位的持久问题提供了重要前景。在B3LYP-GD3(BJ)/6-311++G(d,p)理论水平的两种电子介质（气体和溶剂）中，研究了原始（Ca12O12）和甲酰基（-CHO）和氨基（-NH2）功能化的（Ca12O12-CHO和Ca12O12-NH2）衍生物作为5-氟尿嘧啶（5FU）有效纳米载体的潜力。为了有效地考虑药物在所研究表面的所有吸附相互作用，电子学研究以及基于分子中的原子量子理论（QTAIM）和非共价相互作用的拓扑分析被广泛地使用。有趣的是，得到的结果表明，5FU药物与Ca12O12及其功能化的衍生物都有良好的相互作用。原始和功能化的纳米结构的吸附能分别计算为-133.4、-96.9和-175.6 kcal/mol，对于Ca12O12、Ca12O12-CHO和Ca12O12-NH2。此外，拓扑分析和NBO稳定分析显示药物和表面的O3-H32、O27-C24、O10-C27和N24-H32原子之间存在相互作用。然而，由于计算出的形变能显示出分子复合物的明显不稳定，5FU@Ca12O12-CHO分子显示出最小的吸附能量。因此，5FU@Ca12O12和5FU@Ca12O12-NH2对于5FU作为更好的纳米载体。 ©2023 The Authors. Published by American Chemical Society.

The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, the incorporation of functionalized and pristine nanostructures for cancer therapy offers substantial prospects to curb the persistent problems of ineffective drug administration and delivery to target sites. The potential of pristine (Ca12O12) and formyl (-CHO)- and amino (-NH2)-functionalized (Ca12O12-CHO and Ca12O12-NH2) derivatives as efficient nanocarriers for 5-fluorouracil (5FU) was studied at the B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas and solvent). To effectively account for all adsorption interactions of the drug on the investigated surfaces, electronic studies as well as topological analysis based on the quantum theory of atoms in molecules (QTAIM) and noncovalent interactions were exhaustively utilized. Interestingly, the obtained results divulged that the 5FU drug interacted favorably with both Ca12O12 and its functionalized derivatives. The adsorption energies of pristine and functionalized nanostructures were calculated to be -133.4, -96.9, and -175.6 kcal/mol, respectively, for Ca12O12, Ca12O12-CHO, and Ca12O12-NH2. Also, both topological analysis and NBO stabilization analysis revealed the presence of interactions among O3-H32, O27-C24, O10-C27, and N24-H32 atoms of the drug and the surface. However, 5FU@Ca12O12-CHO molecules portrayed the least adsorption energy due to considerable destabilization of the molecular complex as revealed by the computed deformation energy. Therefore, 5FU@Ca12O12 and 5FU@Ca12O12-NH2 acted as better nanovehicles for 5FU.© 2023 The Authors. Published by American Chemical Society.