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- W2102695903 abstract "Nowadays, the use of calixarenes and nanotubes are widely spread in the field of drug delivery. In this work, interaction between p-sulphonatocalix[4]arene and nanotube(6,6)with Fluorouracil drug is investigated. Density function theory (DFT) calculations have been performed using the Gauss view and Gaussian03 by B3LYP (beck three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional) method and 6-31G (d) standard basis set. The length bond (Å), bond angel (degree), dihedral angel (in degree), hyperconjucation energy, and total energy (KJ mol-1), formation energy (KJ mol-1), moment dipole (in Debye) and occupancy of between nanotube (6,6) and p-sulphonatocalix[4]arene with anti-cancer drug are calculated by B3LYP/6-31G (d) method. The results show that composite 2 is more stable than the other composite. The hyperconjucation energy (E 2 ) in the p-sulphonatocalix[4]arene-fluorouracil is higher than that in the other composite. The standard formation energy in the the p-sulphonatocalix[4]arene-fluorouracil is more negative value (lower) to composite 1." @default.
- W2102695903 created "2016-06-24" @default.
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- W2102695903 date "2013-08-16" @default.
- W2102695903 modified "2023-10-17" @default.
- W2102695903 title "Comparison of drug delivery systems: Nanotube and p- Sulphonatocalix[4]arene, by Density Functional Theory" @default.
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- W2102695903 doi "https://doi.org/10.1186/2193-8865-3-72" @default.
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