Novel thiourea derivative and its complexes: Synthesis, characterization, DFT computations, thermal and electrochemical behavior, antioxidant and antitumor activities

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dc.authoridYesilkaynak, Tuncay/0000-0003-0763-5802
dc.contributor.authorYesilkaynak, Tuncay
dc.contributor.authorMuslu, Harun
dc.contributor.authorOzpinar, Celal
dc.contributor.authorEmen, Fatih Mehmet
dc.contributor.authorDemirdogen, Ruken Esra
dc.contributor.authorKulcu, Nevzat
dc.date.accessioned2025-01-27T20:24:22Z
dc.date.available2025-01-27T20:24:22Z
dc.date.issued2017
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA novel thiourea derivative, N-((2-chloropyridin-3-yl)carbamothioyl) thiophene-2-carboxamide,C11H8ClN3OS2(HL) and its Co(II), Ni(II) and Cu(II) complexes (ML2 type) were prepared and characterized by elemental analysis, FT-IR,H-1 NMR and HR-MS methods. The crystal structure of HL was also investigated by single crystal X-ray diffraction study. The HL crystallizes in the orthorhombic crystal system with P 2(1)2(1)2(1) space group, Z= 4, a = 3.8875(3) angstrom, b = 14.6442(13) angstrom, c = 21.8950(19) angstrom. The [ML2] complex structures were optimized by using B97D/TZVP level. Molecular orbitals of HL ligand were calculated at the same level. Thermal and electrochemical behaviors of the complexes were investigated. Anticancer and antioxidant activities of the complexes were also investigated. Antioxidant activities were determined by using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ABTS (2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) assays. Anticancer activities were studied via MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay in MCF-7 (Michigan Cancer Foundation-7) breast cancer cells. (C) 2017 Elsevier B.V. All rights reserved.
dc.description.sponsorshipKahramanmaras Sutcu Imam University Research Fund (BAP) [2013/4-28M]
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.
dc.identifier.doi10.1016/j.molstruc.2017.04.049
dc.identifier.endpage193
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85018511897
dc.identifier.scopusqualityQ1
dc.identifier.startpage185
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.04.049
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22188
dc.identifier.volume1142
dc.identifier.wosWOS:000402357000024
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectThiourea complex
dc.subjectSingle crystal structure
dc.subjectMolecular orbital
dc.subjectB97D/TZVP
dc.subjectThermal behavior
dc.titleNovel thiourea derivative and its complexes: Synthesis, characterization, DFT computations, thermal and electrochemical behavior, antioxidant and antitumor activities
dc.typeArticle

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