<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></abstract>

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.

Molecular docking study of the acetylcholinesterase inhibition

Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences

Current Issues in Pharmacy and Medical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

{"article-title":"Molecular docking study of the acetylcholinesterase inhibition"}

While Alzheimer disease is the most common form of dementia, acetylcholinesterase is an interesting therapeutic target for the development of new...

Molecular docking study of the acetylcholinesterase inhibition

Online veröffentlicht: 22. März 2021

Seitenbereich: 20 - 27

Eingereicht: 12. Nov. 2020

Akzeptiert: 02. Jan. 2021

DOI: https://doi.org/10.2478/cipms-2021-0005

Schlüsselwörter
acetylcholinesterase, Alzheimer’s disease, FlexX, molecular docking, ZINC database

© 2021 Amina Merzoug et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Molecular docking study of the acetylcholinesterase inhibition

Online veröffentlicht: 22. März 2021

Seitenbereich: 20 - 27

Eingereicht: 12. Nov. 2020

Akzeptiert: 02. Jan. 2021

DOI: https://doi.org/10.2478/cipms-2021-0005

Schlüsselwörteracetylcholinesterase, Alzheimer’s disease, FlexX, molecular docking, ZINC database

© 2021 Amina Merzoug et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Schlüsselwörter
acetylcholinesterase, Alzheimer’s disease, FlexX, molecular docking, ZINC database