Simultaneous Silicon‐Decorated and Potassium‐Encapsulated Fullerene C 60 as Tegafur Carriers: A DFT and Molecular Docking Study

ABSTRACT This study investigates the interactions and drug delivery potential of single‐, double‐, and triple‐silicon heterohedrally decorated and simultaneous potassium endohedral encapsulated C60 fullerenes, in conjunction with tegafur. Structural, electronic, and key diagnostic infrared vibrational features were analyzed before and after interaction to elucidate the nature and strength of the interactions. Furthermore, the systems were docked in the binding pocket of the human thymidylate synthase enzyme, and the related docking poses and binding modes were examined in order to explore their potential anticancer mechanism of action. The results indicate that silicon decoration of the C 60 surface combined with potassium endohedral encapsulation can modulate the electronic and structural properties of fullerene nanocages, enhancing their interaction with tegafur and supporting their potential medicinal applications.