Low molecular weight supramolecular dehydroepiandrosterone-based gelators: synthesis and molecular modeling study
| Autor: | Svitlana V. Shishkina, A. V. Borisov, Victoria V. Lipson, O. A. Zhikol, Pavel V. Mateychenko, A. N. Semenenko, Alexander V. Mazepa |
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| Rok vydání: | 2019 |
| Předmět: |
Molecular model
Chemistry Supramolecular chemistry Dehydroepiandrosterone 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Quantum chemistry Catalysis 0104 chemical sciences Molecular dynamics Molecular level Computational chemistry Materials Chemistry Molecule Binding site 0210 nano-technology |
| Zdroj: | New Journal of Chemistry. 43:13112-13121 |
| ISSN: | 1369-9261 1144-0546 |
| Popis: | Three novel isomeric supramolecular dehydroepiandrosterone appended 1,2,3-triazole-based potential gelators were synthesized. Their ability to form gels in different solvents was studied experimentally as well as at the molecular level by means of molecular dynamics and quantum chemistry. The conformational changes and binding sites of the molecules were indicated and discussed. While the gelator molecule unfolding may be one of the prerequisites for gel formation, no straight correlation was found. We suggest two ways of gelation of the compounds under study. These ways result from the competition of the molecular entanglement and binding site interactions, depending strongly on the molecular spacer structure. |
| Databáze: | OpenAIRE |
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