کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1859495 | 1530556 | 2016 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study](/preview/png/1859495.png)
• 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.
Journal: Physics Letters A - Volume 380, Issues 7–8, 22 February 2016, Pages 937–941