Editor-in-Chief Hatice Kübra Elçioğlu Vice Editors Levent Kabasakal Esra Tatar Online ISSN 2630-6344 Publisher Marmara University Frequency Bimonthly (Six issues / year) Abbreviation J.Res.Pharm. Former Name Marmara Pharmaceutical Journal
Journal of Research in Pharmacy 2023 , Vol 27 , Issue 6
Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease
Şaban KALAY1,Hatice AKKAYA1
1Division of Biochemistry, Department of Basic Pharmaceutical Sciences, Faculty of Pharmacy, University of Health Sciences, 34668 Istanbul, Türkiye DOI : 10.29228/jrp.510 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
Marmara University