Molecular docking study of the acetylcholinesterase inhibition
| Autor: | Merzoug Amina, Boucherit Hanane, Khaled Rima, Chefiri Amel, Chikhi Abdelouahab, Bensegueni Abderrahmane |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Current Issues in Pharmacy and Medical Sciences, Vol 34, Iss 1, Pp 20-27 (2021) |
| Druh dokumentu: | article |
| ISSN: | 2084-980X 2300-6676 |
| DOI: | 10.2478/cipms-2021-0005 |
| 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: | Directory of Open Access Journals |
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