Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase
| Autor: | Pedro G. Pascutti, Raquel A. C. Leão, Paulo R. R. Costa, Rosemberg O. Soares, Magdalena N. Rennó, José Daniel Figueroa-Villar, Paula de F. de Moraes, Luana G. de Souza |
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| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
chemistry.chemical_classification Synaptic cleft Molecular model biology Aché Organic Chemistry Coumarin Biochemistry Acetylcholinesterase language.human_language In vitro 03 medical and health sciences Computational Mathematics chemistry.chemical_compound 030104 developmental biology 0302 clinical medicine Enzyme chemistry Structural Biology 030220 oncology & carcinogenesis language biology.protein Cholinesterase |
| Zdroj: | Computational Biology and Chemistry. 87:107293 |
| ISSN: | 1476-9271 |
| Popis: | Currently Alzheimer's disease (AD) is a devastating neurological disorder that mainly affects the elderly. The treatment of AD has as main objective to increase the levels of ACh in the synaptic cleft by inhibiting the cholinesterase enzymes, which are responsible for the degradation of ACh. Twenty one synthesized coumarins and neoflavanones (4-arylcoumarins) and theoretical studies were used to select the most promising ligands for in vitro experimental studies by Nuclear Magnetic Resonance. The eight compounds selected for the experimental study only 12b (effectiveness 68.54 ± 3.22%) was promising AChE inhibitor. This compound (12b) presents substituents at positions 4, 5, 6, 7 and 8 in a coumarin nucleus, being the most significant characteristic in comparison to the other studied compounds. These results can be used for the design and synthesis of other possible derivatives with inhibitory potential of AChE. |
| Databáze: | OpenAIRE |
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