Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

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 (Ead) of LVP from -4.3 to -27.2, -28.1 and -29.5 kcal mol-1. Ead 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.