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Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease

Year 2023, Volume: 27 Issue: 6, 2199 - 2209, 28.06.2025

Şaban Kalay , Hatice Akkaya

Abstract

Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase (AchE), an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimer’s disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.

Keywords

Acetylcholinesterase Alzheimer molecular docking molecular dynamics simulation quercetin

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There are 36 citations in total.

Details

Primary Language English
Subjects Pharmaceutical Chemistry
Journal Section Articles
Authors

Şaban Kalay 0000-0002-9363-0073

Hatice Akkaya 0000-0001-7276-6919

Publication Date June 28, 2025
Published in Issue Year 2023 Volume: 27 Issue: 6

Cite

APA Kalay, Ş., & Akkaya, H. (2025). Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease. Journal of Research in Pharmacy, 27(6), 2199-2209.
AMA Kalay Ş, Akkaya H. Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease. J. Res. Pharm. July 2025;27(6):2199-2209.
Chicago Kalay, Şaban, and Hatice Akkaya. “Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease”. Journal of Research in Pharmacy 27, no. 6 (July 2025): 2199-2209.
EndNote Kalay Ş, Akkaya H (July 1, 2025) Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease. Journal of Research in Pharmacy 27 6 2199–2209.
IEEE Ş. Kalay and H. Akkaya, “Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease”, J. Res. Pharm., vol. 27, no. 6, pp. 2199–2209, 2025.
ISNAD Kalay, Şaban - Akkaya, Hatice. “Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease”. Journal of Research in Pharmacy 27/6 (July 2025), 2199-2209.
JAMA Kalay Ş, Akkaya H. Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease. J. Res. Pharm. 2025;27:2199–2209.
MLA Kalay, Şaban and Hatice Akkaya. “Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease”. Journal of Research in Pharmacy, vol. 27, no. 6, 2025, pp. 2199-0.
Vancouver Kalay Ş, Akkaya H. Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease. J. Res. Pharm. 2025;27(6):2199-20.