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

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dc.authoridTaşkın, Duygu/0000-0002-5279-0900
dc.authoridYalcin, Bahattin/0000-0003-4448-1101
dc.authorwosidTaşkın, Duygu/HIR-3042-2022
dc.authorwosidköksoy, baybars/F-5197-2016
dc.contributor.authorÖzdemir, Mücahit
dc.contributor.authorTaşkın, Duygu
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorKoksoy, Baybars
dc.contributor.authorTaşkın, Turgut
dc.contributor.authorBulut, Mustafa
dc.contributor.authorYalçın, Bahattin
dc.date.accessioned2023-05-06T17:20:48Z
dc.date.available2023-05-06T17:20:48Z
dc.date.issued2023
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
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.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134535
dc.identifier.urihttps://hdl.handle.net/20.500.11776/11959
dc.identifier.volume1274
dc.identifier.wosWOS:000904670700003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorCeyhan, Deniz
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal Of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCoumarin
dc.subjectAcetylcholinesterase
dc.subjectAntioxidant assay
dc.subjectBiological activity
dc.subjectMolecular docking
dc.subjectCoumarin Derivatives
dc.subjectAnticancer Agents
dc.subjectCrystal-Structure
dc.subjectAntioxidant
dc.subjectCondensation
dc.subjectInhibitors
dc.subjectToxicity
dc.subjectExchange
dc.subjectOxidase
dc.subjectComplex
dc.title7,8-Dihydroxycoumarin derivatives: In silico molecular docking and in vitro anticholinesterase activity
dc.typeArticle

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