期刊
PHYSICS LETTERS A
卷 380, 期 7-8, 页码 937-941出版社
ELSEVIER
DOI: 10.1016/j.physleta.2016.01.020
关键词
DFT; C60 fullerene; 5-fluorouracil; Solvent effects
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. (C) 2016 Elsevier B.V. All rights reserved.
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