FeC19 cage vehicle for fluorouracil anticancer drug delivery: DFT approach

This work was performed by the importance of applications of nanostructures in drug delivery processes especially for anticancer consumption. Fluorouracil (FU) is a known anticancer drug, in which its loading at the surface of FeC19 cage vehicle was investigated by performing density functional theory (DFT) calculations. The employed cage was indeed an iron-doped model of C20 cage to provide surface interacting with FU. Seven starting positions (S1 to S7) were predefined for FU to participate in interaction with the cage to provide S1 to S7 complex formations. Optimized structures of six of them were achieved properly, but that of S5 was not achieved even by performing long-hour optimization processes. High strength of obtained complexes approved the complex formation of models and indicating possible role of such metal nanoparticle (MNP) for external filed conducting targeted drug delivery processes. Moreover, the complexes themselves were categorized by the strength level, in which S2 and S4 were introduced as the strongest and the weakest models respectively. Analyses of energies also approved such achievements in addition to confirming results obtained by the atomic scale quadrupole coupling constant (QCC) parameters. Based on such obtained features of detailed information, FU@FeC19 complexes were proposed for drug delivery process. •Adsorption of FU at the surface of FeC19 was investigated.•FU@FeC19 complex formations were dependent on starting interacting geometries.•Significant values of strengths were obtained for the complex formations.•FU could be proposed for safe delivery by FeC19 with reduced side effects.•Complex formation of FU@FeC19 could be suitable for drug delivery processes.