Various nanostructures are investigated mainly to discover their potential applications in drug delivery for cancer treatment. In fact, the delivery of anti-cancer drugs to specific tumour cells leads to the reduction of adverse side effects. In the present study, the capability of the pure NC₃ carbon-like nanotube (NC₃NT) for the drug delivery of an anti-cancer drug, Fluorouracil (5FU), was evaluated by performing the density functional theory calculations (B3LYP-D3/6-31G (d, p) level of theory). Based on our calculations, the energy of adsorption (E_ads) for 5FU@NC₃NT structures is approximately −20.88 in the gas phase and −34.91 kcal mol⁻¹ in the aqueous phase. Also, energies of adsorption in the solvent phase, which have negative values, indicated that not only the solubility of the nanotubes enhanced but also the interaction between these nanostructures and the drug was changed in a solvent medium. Furthermore, a considerable transfer of charge was detected from the 5FU molecules to the surface of the NC₃NT via natural bond orbital (NBO) and fractional charge transfer studies. Moreover, based on the UV–visible investigations, a shift toward smaller wavelengths (∼23 nm) with a blue color was observed in the electronic spectra of the drug\nanostructure structures. Therefore, according to the calculations performed in this study, the NC₃NT could be employed as a suitable carrier for delivering 5FU.

研究各种纳米结构主要是为了发现它们在癌症治疗药物输送中的潜在应用。事实上，将抗癌药物递送至特定肿瘤细胞可减少不良副作用。在本研究中，的能力的所述纯NC ₃碳状碳纳米管（NC ₃ NT），用于药物递送的抗癌症药物的，氟尿嘧啶（5FU），通过进行密度泛函理论计算（B3LYP-D3评价/6-31G (d, p) 理论水平）。根据我们的计算，5FU@NC ₃ NT 结构的吸附能（E _ads）在气相中约为 -20.88 和 -34.91 kcal mol ^-1在水相中。此外，溶剂相中的吸附能具有负值，表明不仅纳米管的溶解度增加，而且这些纳米结构与药物之间的相互作用在溶剂介质中发生了变化。此外，通过自然键轨道 (NBO) 和分数电荷转移研究，检测到大量电荷从 5FU 分子转移到 NC ₃ NT的表面。此外，基于紫外-可见光研究，在药物\纳米结构结构的电子光谱中观察到向更小波长（~23 nm）的蓝色移动。因此，根据本研究中进行的计算，NC ₃ NT 可用作输送 5FU 的合适载体。