N-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity

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dc.authoridAteş, Burhan/0000-0001-6080-229X
dc.authoridKaya, kerem/0000-0002-5736-488X;
dc.authorwosidAteş, Burhan/AAA-3730-2021
dc.authorwosidKaya, kerem/V-3794-2017
dc.authorwosidEmen, Fatih/AAU-4201-2021
dc.contributor.authorYesilkaynak, Tuncay
dc.contributor.authorOzpinar, Celal
dc.contributor.authorEmen, Fatih Mehmet
dc.contributor.authorAtes, Burhan
dc.contributor.authorKaya, Kerem
dc.date.accessioned2024-08-04T20:42:41Z
dc.date.available2024-08-04T20:42:41Z
dc.date.issued2017
dc.departmentİnönü Üniversitesien_US
dc.description.abstractN-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide (HL: C11H8CIN3O2S) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and characterized by elemental analysis, FT-IR,H-1 NMR and HR-MS methods. The HL was characterized by single crystal X-ray diffraction technique. It crystallizes in the monoclinic system. The HL has the space group P 1 2(1)/c 1, Z = 4, and its unit cell parameters are a = 4.5437(5) angstrom, b = 22.4550(3) angstrom, c = 11.8947(14) angstrom. The ligand coordinates the metal ions as bidentate and thus essentially yields neutral complexes of the [ML2] type. ML2 complex structures were optimized using B97D/TZVP level. Molecular orbitals of both HL ligand were calculated at the same level. Thermal decomposition of the complexes has been investigated by thermogravimetry. The complexes were screened for their anticancer and antioxidant activities. Antioxidant activity of the complexes was determined by using the DPPH and ABTS assays. The anticancer activity of the complexes was studied by using MTT assay in MCF-7 breast cancer cells. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipKahramanmaras Sutcu Imam University Research Fund (BAP-project) [2013/4-28M]en_US
dc.description.sponsorshipThis work was supported by Kahramanmaras Sutcu Imam University Research Fund (BAP-project no: 2013/4-28M). We also thank TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) for the calculations.en_US
dc.identifier.doi10.1016/j.molstruc.2016.09.083
dc.identifier.endpage270en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84989874935en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage263en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.09.083
dc.identifier.urihttps://hdl.handle.net/11616/97519
dc.identifier.volume1129en_US
dc.identifier.wosWOS:000389785400033en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSynthesisen_US
dc.subjectThioureaen_US
dc.subjectChlorobenzamideen_US
dc.subjectSingle crystal structureen_US
dc.subjectMolecular orbitalen_US
dc.titleN-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activityen_US
dc.typeArticleen_US

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