Investigating Chitosan–Curcumin Nanorings for Containing Fluorouracil

Year 2017, Volume: 1 Issue: 2, 6 - 12, 15.12.2017

H Yousefvand Mahmoud Mirzaei , Majid Tabbakhian

Abstract

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. 

Keywords

Chitosan; Curcumin; Fluorouracil; Nanoring; Density functional theory.

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