Exploring the naproxen adsorption at the surface of iron-decorated C24 fullerene-like nanocages for providing drug delivery insights along with DFT calculations.

Due the importance of developing successful drug delivery platforms, the current research work done to assess the iron-decorated C 24 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 FeC 24 , FeC 23 , and FeC 22 models were prepared to assess the adsorption process to yield the NPX@FeC 24 , NPX@FeC 23 , and NPX@FeC 22 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@FeC 22 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. [Display omitted] • Iron-decorated C 24 fullerene-like nanocages were assed for adsorbing the NPX drug. • The formation of NPX@nanocage conjugations was enhanced by the iron-decoration. • A managing role of O...Fe interactions was found for the conjugations. • The conjugated models were found stable in the water solvent. [ABSTRACT FROM AUTHOR]