Theoretical approach using DFT and muscle relaxant effects of 5-Chloroisatin Derivatives
| Autor: | Kaouakib El Abida, Z. Tribak, Alae Chda, A. Haoudi, Rachid Ben Cheikh, E. M. Essassi, M.K. Skalli, O. Senhaji, Youssef Kandri Rodi |
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| Rok vydání: | 2018 |
| Předmět: |
Engineering
Chemical Materials science Characterization methods Series (mathematics) 5-Chloroisatin derivatives B3LYP functional and DFT method synthesis myorelaxant effects Computational chemistry medicine.drug_class medicine Experimental data Muscle relaxant General Medicine Spectroscopy Mühendislik Kimya |
| Zdroj: | Volume: 2, Issue: 2 105-115 International Journal of Chemistry and Technology |
| ISSN: | 2602-277X |
| Popis: | A new series of 5-Chloroisatin derivatives were synthesied and characterises with different characterization methods such as 1H-NMR and13C-NMR spectroscopy, and then tested for their myorelaxant activity. Computational investigations of the compounds 1a-3a, 2b and 4b on the muscle-relaxing effects performance were performed by using the DFT method with B3LYP functional. The result of descriptors calculation revealed that the theoretical approach was in good agreement with the reported experimental data. |
| Databáze: | OpenAIRE |
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