Exploring smart drug delivery platforms through the adsorption of chlormethine anticancer by an iron-enhanced metallofullerene

Representative iron-enhanced metallofullerenes including FeC24, FeC23, and FeC22 models were assessed for the adsorption of chlormethine (CMT) anticancer towards the development of smart drug delivery platforms. To this aim, density functional theory (DFT) calculations were performed to examine the structural and electronic features of models in the singular and conjugated states. Formations of CMT@FeC24, CMT@FeC23, and CMT@FeC22 conjugated complex systems were achieved by a major role of iron-enhanced region for making successful communications with the CMT substance. Two configurations were found for each conjugated complex system by the CMT relaxation at the metallofullerenes with meaningful results for adsorbing, retaining, and releasing processes of the adsorbed drug. The results of electronic features showed possibility of conducting a sensing function for the metallofullerenes during the adsorption of CMT substance. Consequently, the investigated conjugated complex systems were proposed towards the development of smart drug delivery platforms especially by the formation of CMT@FeC22 system. [Display omitted] •FeC24, FeC23, and FeC22 metallofullerenes were assessed for the adsorption of CMT anticancer.•Formation of CMT@FeC24, CMT@FeC23, and CMT@FeC22 conjugated systems were found.•The iron-doped region was involved in the N⋯Fe and Cl⋯Fe interactions.•The existence of physical and non-covalent interactions were confirmed.•The electronic features indicated a sensing function.