Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1859495 | Physics Letters A | 2016 | 5 Pages |
•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.