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.
Highlights
The extensive research on carbon nanotube done to their structural characterization and discovered by Iijima in 1991 year [1,2]
Fluorouracil or 5-Fluoropyramidin-2, 4 (1H, 3H)-dion is used as anti- cancer drug
We reported types of drug delivery system like single-walled nanotube, p-Sulphonatocalix[4]arene
Summary
The extensive research on carbon nanotube done to their structural characterization and discovered by Iijima in 1991 year [1,2]. The application of single-walled carbon nanotube , calixarene, fulouren and cytosine as new carrier for drug delivery, properties became doable soon after the demonstration of cellular uptake of this new material [4,5,6,7,8,9,10]. Fluorouracil or 5-Fluoropyramidin-2, 4 (1H, 3H)-dion is used as anti- cancer drug. Fluorouracil derived of pyrimidine that used as an anti-cancer drug for years ago. It is anti-metabolite drug and acts in several ways, but principally as synthesis inhibitor [28]. We reported types of drug delivery system like single-walled nanotube, p-Sulphonatocalix[4]arene
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