7,8-Dihydroxycoumarin derivatives: In silico molecular docking and in vitro anticholinesterase activity

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dc.authorid0000-0002-0840-4953
dc.authorid0000-0002-5279-0900
dc.authorid0000-0001-7939-5380
dc.authorid0000-0003-4448-1101
dc.contributor.authorOzdemir, Mucahit
dc.contributor.authorTaskin, Duygu
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorKoksoy, Baybars
dc.contributor.authorTaskin, Turgut
dc.contributor.authorBulut, Mustafa
dc.contributor.authorYalcin, Bahattin
dc.date.accessioned2026-02-12T21:04:59Z
dc.date.available2026-02-12T21:04:59Z
dc.date.issued2023
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractIn this study, acetylcholinesterase enzyme (AChE) inhibition potential and antioxidant activity of eight different coumarin derivatives together with two ( 5 and 8 ) newly synthesized coumarins were investigated. The results showed that all compounds exhibited inhibitory activity on AChE. Compounds 1 (96.83%), 3 (96.72%), and 2 (95.48%) showed the highest inhibitory activity and the results were more significant than that of galantamine (93.14%). Compound 7 displayed the most potent inhibition of AChE (92.12%), close to galantamine. Molecular docking studies of AChE were carried out to support in vitro testing. In addition, the antioxidant activities of coumarins were performed with DPPH, FRAP, and CUPRAC methods. Among them, compound 7 had the highest results in all the assays. The pharmacokinetic properties of compounds were determined using ADMET estimates; target coumarins may be drug candidates for Alzheimer's disease, especially compound 7 may be used as an antioxidant agent in the future after detailed analysis.
dc.description.sponsorshipResearch Foundation of Marmara University, Commission of Scientific Research Project (BAPKO) [FYL-2021-10073]
dc.description.sponsorshipThe numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). We are thankful to the Research Foundation of Marmara University, Commission of Scientific Research Project (BAPKO) FYL-2021-10073. We are thankful to Tuerkiye Kimya Dernegi.
dc.identifier.doi10.1016/j.molstruc.2022.134535
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85142887195
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134535
dc.identifier.urihttps://hdl.handle.net/20.500.12885/6749
dc.identifier.volume1274
dc.identifier.wosWOS:000904670700003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20260212
dc.subjectCoumarin
dc.subjectAcetylcholinesterase
dc.subjectAntioxidant assay
dc.subjectBiological activity
dc.subjectMolecular docking
dc.title7,8-Dihydroxycoumarin derivatives: In silico molecular docking and in vitro anticholinesterase activity
dc.typeArticle

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