Hsu, C. Y.Saadh, M. J.Ayesh, A. I.El-Muraikhi, M. D.Mirzaei, M.Da'i, M.Ghotekar, S.2025-03-172025-03-1720240925-96351879-0062https://doi.org/10.1016/j.diamond.2024.111262https://hdl.handle.net/20.500.13099/2199Due the importance of developing successful drug delivery platforms, the current research work done to assess the iron-decorated C24 fullerene-like nanocages for the adsorption of naproxen (NPX) drug along with density functional theory (DFT) calculations. NPX is among the important non-steroidal anti-inflammatory drugs (NSAIDs), in which its enhancement has been still under development. Accordingly, the focus of this work was on the customization of a carrier model for the NPX drug by investigating the electronic and structural features of interacting conjugated systems. To do this, three iron-decorated nanocages including FeC24, FeC23, and FeC22 models were prepared to assess the adsorption process to yield the NPX@FeC24, NPX@FeC23, and NPX@FeC22 conjugated systems. Different levels of electronic molecular orbital levels and adsorption strengths were achieved regarding the interaction of NPX and iron-decorated nanocages, in which the NPX@FeC22 model was at the highest level of strength and also electronic variations. Accordingly, suitable adsorption and detection of NPX drug were found by the assistance of iron-decorated nanocage models. Especially in the water solvent, the models of conjugations were found still stable by the advantage of iron-decorated conjugated systems. The results of this work could be proposed for further study of NPX drug delivery issues based on the iron-decorated fullerene-like nanocages.eninfo:eu-repo/semantics/closedAccessDrug adsorptionDrug deliveryDrug detectionMolecular characterizationNanostructureArticle10.1016/j.diamond.2024.111262146Q2WOS:0012561962000012-s2.0-85194814037Q1