Novel Aminothiazole-Chalcone Analogs: Synthesis, Evaluation Acetylcholinesterase Activity, In Silico Analysis

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dc.authoridCeylan, Mustafa/0000-0002-9184-4385
dc.authoridKocyigit, Umit Muhammet/0000-0001-8710-2912
dc.authoridYirtici, Umit/0000-0002-0142-6105
dc.authoridKececi Sarikaya, Meryem/0009-0006-1431-3632
dc.contributor.authorSarikaya, Meryem Kececi
dc.contributor.authorYildirim, Suheda
dc.contributor.authorKocyigit, Umit M.
dc.contributor.authorCeylan, Mustafa
dc.contributor.authorYirtici, Umit
dc.contributor.authorEyupoglu, Volkan
dc.date.accessioned2025-05-04T16:47:37Z
dc.date.available2025-05-04T16:47:37Z
dc.date.issued2025
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this study, novel thiazole-chalcone analogs were synthesized, and their inhibitory effects on acetylcholinesterase (AChE) were examined. In vitro enzyme activity studies were conducted to calculate IC50 values, which were found to range between 2.55 and 72.78 mu M (tacrine IC50 = 53.31 mu M). The Ki values of the compounds showing the best inhibition (6g and 6e) were calculated and compared to those of the standard substance tacrine. All compounds reduced the AChE activity. Additionally, predictions made with SwissADME indicated that all compounds complied with Lipinski's rules and possessed good oral bioavailability properties, and the inhibitory effects of compounds 6e and 6g on AChE were evaluated using molecular docking and molecular dynamics simulations (100 ns). The results showed that compounds 6e and 6g had strong and stable interactions with AChE.
dc.identifier.doi10.1002/cbdv.202402777
dc.identifier.issn1612-1872
dc.identifier.issn1612-1880
dc.identifier.pmid39715070
dc.identifier.scopus2-s2.0-85214124520
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1002/cbdv.202402777
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35671
dc.identifier.wosWOS:001389847100001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistry & Biodiversity
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250504
dc.subjectacetylcholinesterase
dc.subjectADME prediction
dc.subjectaminothiazole-chalcone
dc.subjectmolecular docking
dc.subjectmolecular dynamics
dc.titleNovel Aminothiazole-Chalcone Analogs: Synthesis, Evaluation Acetylcholinesterase Activity, In Silico Analysis
dc.typeArticle

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