DFT Study of a Novel Cucurbit[n]uril-type Molecular Container

For carriers in drug delivery, it is important to have high aqueous solubility which is equally or even moreimportant than the good solubility of container-drug complex. Cucurbit[n]uril-type (CB[n]) molecular container hasexcellent aqueous solubility and ability to solubilize a wide range of insoluble pharmaceuticals. Density functionaltheory (DFT) calculations have been carried out for 1CB with Gaussian 09 using B3LYP density functional method, 6-31G** and 6-31+G** basis sets with and without explicit water molecules solvent. In this research, we investigate thestructural and thermodynamical properties of this drug carrier in detail. The frequency analysis on 1CB is consistencewith that of obtained by experimental IR data.

کلیدواژه ها:

Cucurbit[n]uril ، Drug container ، DFT calculations ، Drug delivery