A new zinc(II) complex with N2O2-tetradentate schiff-base derived from pyridoxal-S-methylthiosemicarbazone: Synthesis, characterization, crystal structure, DFT, molecular docking and antioxidant activity studies

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dc.authoridKURT, YASEMIN D./0000-0002-5415-0966
dc.authoridPoladian, Qumars/0000-0001-9326-5910
dc.authoridkarakurt, tuncay/0000-0001-6944-9883
dc.contributor.authorPoladian, Qumars
dc.contributor.authorSahin, Onur
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorIlhan-Ceylan, Berat
dc.contributor.authorKurt, Yasemin
dc.date.accessioned2025-03-23T19:38:18Z
dc.date.available2025-03-23T19:38:18Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractA new unsymmetrical N2O2-tetradentate Schiff-base complex of zinc(II) was synthesized by the template reaction of pyridoxal-S-methylthiosemicarbazone and 2-hydroxy-4-methoxy-benzaldehyde as starting compounds. S-methylthiosemicarbazone (1) and zinc(II) complex [Zn(L)CH3OH] ( 2) were characterized by elemental analysis, FT-IR, UV-visible, H-1, and C-13 NMR spectra. The molecular structure of the complex (2) was determined by single crystal X-ray diffraction technique. The structure consists of a distorted square-pyramidal geometry around the central metal, Zn(II). Quantum chemical calculations were carried out using density functional theory DFT/B3LYP, 6-31G (d), and LanL2DZ basis sets for theoretical characterization of the compounds. The experimental and theoretical data were compared comprehensively. The potential energy distribution (PED) analysis was performed for the assignment of vibration frequencies. In order to support in vitro studies, molecular docking studies have been carried out so that the title compound can be an inhibitor of Epidermal Growth Factor Receptor (1 m17), and the relationship between calculated HOMO energies and docking studies has been examined. In addition, the total antioxidant capacity (as TEAC value) and free radical scavenging activity of the compounds were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) and 1,1-diphenyl-2-picryl hydrazyl (DPPH) methods, respectively. (C) 2021 Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.poly.2021.115164
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.scopus2-s2.0-85103425139
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.poly.2021.115164
dc.identifier.urihttps://hdl.handle.net/11486/6120
dc.identifier.volume201
dc.identifier.wosWOS:000645617700015
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofPolyhedron
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectPyridoxal
dc.subjectThiosemicarbazone
dc.subjectX-ray crystallography
dc.subjectDFT
dc.subjectMolecular docking
dc.titleA new zinc(II) complex with N2O2-tetradentate schiff-base derived from pyridoxal-S-methylthiosemicarbazone: Synthesis, characterization, crystal structure, DFT, molecular docking and antioxidant activity studies
dc.typeArticle

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