Molecular docking study of the acetylcholinesterase inhibition
| Autor: | Amina Merzoug, Abdelouahab Chikhi, Amel Chefiri, Rima Khaled, Abderrahmane Bensegueni, Hanane Boucherit |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Pharmacology
zinc database 0303 health sciences business.industry flexx alzheimer’s disease General Medicine acetylcholinesterase molecular docking Biochemistry Acetylcholinesterase 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine chemistry 030220 oncology & carcinogenesis Medicine business Molecular Biology 030304 developmental biology |
| Zdroj: | Current Issues in Pharmacy and Medical Sciences, Vol 34, Iss 1, Pp 20-27 (2021) |
| ISSN: | 2300-6676 |
| Popis: | While Alzheimer disease is the most common form of dementia, acetylcholinesterase is an interesting therapeutic target for the development of new anti-Alzheimer’s disease drugs. In order to discover potential compounds inhibiting this protein target, a molecular docking study of a similar collection of 1-[[2,4-bis[(E)hydroxyiminomethyl] pyridin-1-ium-1-yl]methoxymethyl] pyridin-1-ium-4-carboxamide (HLO) inhibitor from ZINC database using FlexX program was realized. Before performing the molecular docking, FlexX was validated by Root mean square deviation test to determine the reproducibility of the docking program. The strategy undertaken in this study permitted us to propose products 4-[[2-[(Z)-N’-hydroxycarbamimidoyl]-4-pyridyl]methylamino] benzamide and N-[(E)-[1-(4-nitrophenyl)pyrrol-2-yl]methylene amino]isonicotinamide as potential new inhibitors of humane acetylcholinesterase. The two proposed products may act as strong anti-Alzheimer leads compounds. |
| Databáze: | OpenAIRE |
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