Many research studies have been carried out on various nanostructures regarding their potential applications in drug delivery for treating different cancers. In fact, the serious side effects can be minimized by delivering various anticancer drugs to particular tumour cells. Within the present study, the ability of a pure AlN nanotube (PAlN-NT) and X-decorated (X = Au, Pt and Ir) AlN-NT to deliver the anticancer levodopa (LVP) drug is inspected through DFT computations. The results demonstrate that PAlN-NT is not suitable for the drug delivery of LVP. Decoration of the Au, Pt and Ir metals into the AlN-NT, respectively, raised the adhesion energy (E_ad) of LVP from −4.3 to −27.2, −28.1 and −29.5 kcal mol⁻¹. E_ad for LVP/Ir-decorated AlN-NT structures is approximately −26.8 kcal mol⁻¹ in the aqueous phase. Moreover, there is a substantial amount of charge transfer from LVP to the surface of the X-decorated AlN-NT based on the NBO analysis. Hence, based on the computations undertaken within this work, the X-decorated AlN-NT, especially Ir-decorated AlN-NT, can be utilized as a suitable LVP carrier.

已经对各种纳米结构进行了许多研究，探讨它们在治疗不同癌症的药物输送中的潜在应用。事实上，通过将各种抗癌药物输送到特定的肿瘤细胞，可以最大限度地减少严重的副作用。在本研究中，通过 DFT 计算检查纯 AlN 纳米管 (PAlN-NT) 和 X 装饰（X = Au、Pt 和 Ir）AlN-NT 递送抗癌左旋多巴 (LVP) 药物的能力。结果表明PAlN-NT不适合LVP的药物递送。将Au、Pt和Ir金属分别装饰到AlN-NT中，将LVP的粘附能( E _ad )从-4.3提高到-27.2、-28.1和-29.5 kcal mol ^-1。LVP/Ir修饰的AlN-NT结构的E _ad在水相中约为-26.8 kcal mol ^{-1 。}此外，根据 NBO 分析，有大量电荷从 LVP 转移到 X 装饰的 AlN-NT 表面。因此，根据本工作中进行的计算，X修饰的AlN-NT，特别是Ir修饰的AlN-NT，可以用作合适的LVP载体。