Molecular docking study of the acetylcholinesterase inhibition

Amina Merzoug; Hanane Boucherit; Rima Khaled; Amel Chefiri; Abdelouahab Chikhi; Abderrahmane Bensegueni

doi:10.2478/cipms-2021-0005

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Molecular docking study of the acetylcholinesterase inhibition

Current Issues in Pharmacy and Medical Sciences

Volume 34 (2021): Issue 1 (March 2021)

By: Amina Merzoug , Hanane Boucherit, Rima Khaled, Amel Chefiri, Abdelouahab Chikhi and Abderrahmane Bensegueni

Open Access

|Mar 2021

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.

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Articles in this issue

DOI: https://doi.org/10.2478/cipms-2021-0005 | Journal eISSN: 2300-6676 | Journal ISSN: 2084-980X

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Language: English

Page range: 20 - 27

Submitted on: Nov 12, 2020

Accepted on: Jan 2, 2021

Published online: Mar 22, 2021

Published in print: Mar 1, 2021

Published by: Sciendo

In partnership with: Paradigm Publishing Services

Keywords:

acetylcholinesterase,

FlexX,

Related subjects:

Pharmacology, toxicology

© 2021 Amina Merzoug, Hanane Boucherit, Rima Khaled, Amel Chefiri, Abdelouahab Chikhi, Abderrahmane Bensegueni, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 34 (2021): Issue 1 (March 2021)