Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

•The interaction of C60 with 5-fluorouracil was studied.•Al-doping may improve the C60 drug delivery properties.•The parallel displaced  π–ππ–πstacking stabilizes the C60/drug systems.

Since C60 fullerene has been enormously studied as a drug delivery vehicle, we investigated the interaction between C60 and 5-fluorouracil drug using density functional theory calculations. The electronic and structural properties were explored in terms of binding energies, frontier molecular orbitals, DOS and NBO. To manipulate 5-fluorouracil adsorption properties on the C60, we substituted a carbon atom with boron, silicon and aluminum. In contrast to the pristine C60, the binding energy of 5-fluorouracil to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results suggest that doping may improve C60 drug delivery properties.