We have performed density functional
theory (DFT) calculations to investigate formation possibilities and properties
of chitosan–curcumin (Chit–Cur) nanorings for containing fluorouracil (FU)
anticancer drug. In this case, first, we have optimized all individual
structures, then; we have constructed nanorings by the covalent attachments of
Chit–Cur counterparts. To this aim, three complexes including FU–Chit2–Cur2,
FU–Chit4–Cur2 and FU–Chit6–Cur2 have been constructed by physically locating FU
inside the nanorings. The atomic and molecular scales results in isolated gas
phase and water solvated systems indicated that the FU–Chit2–Cur2 complex could
be expected as a good container for the FU anticancer drug.
Chitosan; Curcumin; Fluorouracil; Nanoring; Density functional theory.
Bölüm | Research Article |
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Yazarlar | |
Yayımlanma Tarihi | 15 Aralık 2017 |
Gönderilme Tarihi | 6 Mayıs 2017 |
Yayımlandığı Sayı | Yıl 2017 Cilt: 1 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)