Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

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dc.authorid0000-0002-0386-9663
dc.authorid0000-0003-1013-8786
dc.authorscopusid36447801100
dc.authorscopusid6507868758
dc.authorscopusid6508161441
dc.authorscopusid25825742500
dc.authorscopusid54781699000
dc.contributor.authorSerdaroğlu, Goncagül
dc.contributor.authorUludağ, Nesimi
dc.contributor.authorErçağ, Erol
dc.contributor.authorSugumar, Paramasivam
dc.contributor.authorRajkumar, Parthasarathi
dc.date.accessioned2022-05-11T14:31:05Z
dc.date.available2022-05-11T14:31:05Z
dc.date.issued2021
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractA various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2'-[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl {2,3,4,9-tetrahydrospiro[1H-carbazole-1,2'[1,3]dithiolane-4-one]-2-yl}-acetamide (7). These products (3, 5, and 7) were characterized by the spectroscopic techniques (IR, H-1 NMR, C-13 NMR and elemental analysis). Then, the observed FT-IR and NMR peaks of the studied compounds were compared with the calculated values. The FMO analyses disclosed that the (5) would prefer intermolecular interactions more than intramolecular interactions because of its higher energy gap. NBO analyses displayed that the n ->Pi* and Pi ->Pi* interactionswere responsible for the lowering of the stabilization energy. Themolecular docking studies showed that (5) exhibited highest binding affinitywith the human glutathione reductase at binding site (-7.21 kcal/mol). Also, the antioxidant activities were investigated using the CUPRAC method, and TEAC coefficient implied that compound (3) have an antioxidant property. In addition, docking calculations of the compound (3), (5), and(7) were performed on bacterial tyrosinase enzyme and human glutathione reductase protein. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific and Technological Research Council of Turkey, Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University Scientific Research Projects Department, Turkey [CUBAP: EGT-090]
dc.description.sponsorshipWe are grateful to Scientific and Technological Research Council of Turkey, Turkey (TUBITAK Project No.112T503) for financial support and by the Sivas Cumhuriyet University Scientific Research Projects Department, Turkey (Project No: CUBAP: EGT-090). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1016/j.molliq.2021.115651
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85101272308
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2021.115651
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7314
dc.identifier.volume330
dc.identifier.wosWOS:000640021400057
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorUludağ, Nesimi
dc.institutionauthorErçağ, Erol
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCarbazole
dc.subjectAntioxidant activity
dc.subjectMolecular docking
dc.subjectQuantum chemical calculations
dc.subjectConcise Total-Synthesis
dc.subjectDescriptors
dc.subjectPrinciple
dc.subjectAlkaloids
dc.subjectHardness
dc.subjectShift
dc.subjectIr
dc.titleCarbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations
dc.typeArticle

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