Adsorption Behavior of Aromasin onto C20 and C24 Nano-Cages: Density Functional Theory Study
| Autor: | Mahboobeh Kian, Elham Tazikeh-Lemeski |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Materials Science (miscellaneous) 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry Dipole Adsorption Physisorption Nano Drug delivery Physical chemistry Density functional theory Physical and Theoretical Chemistry Biosensor |
| Zdroj: | Russian Journal of Inorganic Chemistry. 65:1848-1853 |
| ISSN: | 1531-8613 0036-0236 |
| DOI: | 10.1134/s0036023620120074 |
| Popis: | Nano-cage based materials are nowadays broadly investigated due to their potential applications as biosensors and drug delivery systems. In the current study, we evaluated the adsorption behavior of Aromasin (AMS) drug on C20 and C24 nano-cages at the PBE/6-311G** level of theory. AMS drug can be adsorbed on the C20 and C24 nano-cages generally via their C=O and C–H groups. The physisorption of AMS drug from its C=O group onto C20 and C24 nano-cages is the most stable in comparison with the C–H group. The electronic and structural properties of the C20 in comparison with C24 can be enhanced when AMS drug adsorbed on it. The AMS adsorption onto the C20 changes the polarity of the pure nano-cage as displayed by the calculated dipole moment values. Our results suggest that C20 may be used for drug delivery systems. |
| Databáze: | OpenAIRE |
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