DFT Study of a Novel Cucurbit[n]uril-type Molecular Container
کد مقاله : 1010-PHYSCHEM20
نویسندگان:
1محمدهادی قطعی، 2مرضیه بهروز *
1استاد/دانشگاه شیراز
2دانشجو/دانشگاه شیراز
چکیده مقاله:
For carriers in drug delivery, it is important to have high aqueous solubility which is equally or even more important than the good solubility of container-drug complex. Cucurbit[n]uril-type (CB[n]) molecular container has excellent aqueous solubility and ability to solubilize a wide range of insoluble pharmaceuticals. Density functional theory (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 the structural and thermodynamical properties of this drug carrier in detail. The frequency analysis on 1CB is consistence with that of obtained by experimental IR data.
کلیدواژه ها:
Cucurbit[n]uril; Drug container; DFT calculations; Drug delivery
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