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

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.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134535
dc.identifier.urihttps://hdl.handle.net/20.500.11776/11959
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.en_US
dc.description.sponsorshipResearch Foundation of Marmara University, Commission of Scientific Research Project (BAPKO) [FYL-2021-10073]en_US
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.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.identifier.doi10.1016/j.molstruc.2022.134535
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCoumarinen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectAntioxidant assayen_US
dc.subjectBiological activityen_US
dc.subjectMolecular dockingen_US
dc.subjectCoumarin Derivativesen_US
dc.subjectAnticancer Agentsen_US
dc.subjectCrystal-Structureen_US
dc.subjectAntioxidanten_US
dc.subjectCondensationen_US
dc.subjectInhibitorsen_US
dc.subjectToxicityen_US
dc.subjectExchangeen_US
dc.subjectOxidaseen_US
dc.subjectComplexen_US
dc.title7,8-Dihydroxycoumarin derivatives: In silico molecular docking and in vitro anticholinesterase activityen_US
dc.typearticleen_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.authoridTaşkın, Duygu/0000-0002-5279-0900
dc.authoridYalcin, Bahattin/0000-0003-4448-1101
dc.identifier.volume1274en_US
dc.institutionauthorCeyhan, Deniz
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.authorwosidTaşkın, Duygu/HIR-3042-2022
dc.authorwosidköksoy, baybars/F-5197-2016
dc.identifier.wosWOS:000904670700003en_US
dc.identifier.scopus2-s2.0-85142887195en_US


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