N-Heterocyclic Compounds, In silico Molecular Docking Studies, and In vitro Enzyme Inhibition Effect against Acetylcholinesterase Inhibitors

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dc.authoridAktaş, Aydın/0000-0001-8496-6782
dc.authoridTASKIN TOK, Tugba/0000-0002-0064-8400
dc.authoridGÜZEL, Abdussamat/0000-0001-7810-4510
dc.authorwosidAktaş, Aydın/J-6194-2019
dc.authorwosidTASKIN TOK, Tugba/A-8885-2016
dc.authorwosidGUZEL, ABDUSSAMAT/AAI-1866-2019
dc.authorwosidGÜZEL, Abdussamat/GXG-4734-2022
dc.contributor.authorGuzel, Abdussamat
dc.contributor.authorIsik, Zeynep
dc.contributor.authorGok, Yetkin
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorAktas, Aydin
dc.date.accessioned2024-08-04T20:54:51Z
dc.date.available2024-08-04T20:54:51Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractBackground: This work contains the synthesis of seven new N-heterocyclic compounds bearing imidazole, benzimidazole, pyridine, and morpholine moieties.Objectives: We aimed to synthesize N-heterocyclic compounds for a more effective drug candidate to increase the amount of acetylcholine in synapses in Alzheimer's disease. All compounds were characterized by H-1 NMR, C-13 NMR, FTIR and elemental analysis. Enzyme inhibition activity of all compounds against acetylcholinesterase was investigated, which is an indirect treatment for Alzheimer's. Molecular docking was applied to estimate the binding energy of these compounds to the acetylcholinesterase.Methods:All compounds were synthesized from reactions of 2 equivalents of N-heterocyclic starting material and 1 equivalent of 4,4'-bis(chloromethyl)-1,1'-biphenyl. The inhibition parameters of IC50 and K-i were calculated by the spectrophotometric method. AutoDock4 was used to define the binding pose of the compounds.Results: K-i values were found in the range of 80.03 +/- 19.64 to 5014.98 +/- 1139.60 nM for AChE as an enzyme inhibition strategy, which is an important parameter for the treatment of neurodegenerative such as Alzheimer's disease. In this study, molecular docking is exerted to predict the binding energy of heterocyclic compounds (especially 2, 3, and 5) against acetylcholinesterase enzyme. Their docking binding energies are in good agreement with experimental findings.Conclusion: These new syntheses are drugs that can be used as AChE inhibitors in Alzheimer's disease.en_US
dc.identifier.doi10.2174/1568026623666230614150520
dc.identifier.endpage2426en_US
dc.identifier.issn1568-0266
dc.identifier.issn1873-4294
dc.identifier.issue25en_US
dc.identifier.pmid37317917en_US
dc.identifier.scopus2-s2.0-85177686461en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage2416en_US
dc.identifier.urihttps://doi.org/10.2174/1568026623666230614150520
dc.identifier.urihttps://hdl.handle.net/11616/101683
dc.identifier.volume23en_US
dc.identifier.wosWOS:001101100900001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherBentham Science Publ Ltden_US
dc.relation.ispartofCurrent Topics in Medicinal Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectEnzyme inhibitionen_US
dc.subjectMolecular dockingen_US
dc.subjectN-heterocyclicen_US
dc.subjectSynthesisen_US
dc.subjectCompoundsen_US
dc.titleN-Heterocyclic Compounds, In silico Molecular Docking Studies, and In vitro Enzyme Inhibition Effect against Acetylcholinesterase Inhibitorsen_US
dc.typeArticleen_US

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