Synthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands

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dc.contributor.authorAmin, Mina A.
dc.contributor.authorDiker, Halide
dc.contributor.authorSahin, Onur
dc.contributor.authorVarlikli, Canan
dc.contributor.authorSoliman, Ahmed A.
dc.date.accessioned2026-04-25T14:19:58Z
dc.date.available2026-04-25T14:19:58Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractTwo octahedral nickel complexes; [Ni(fdtp)2(DMF)2] (1) and [Ni(dcdtp)2(DMF)2] (2), based on 4-((3-fluorophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (fdtp) and 4-((2,4-dichlorophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (dcdtp) were synthesized. The complexes were characterized spectroscopically (FTIR, UV-Vis, Photoluminescence), Mass spectrometry, elemental analyses, electrochemically, thermally, and through Single-crystal X-ray investigations. The formation of the complexes was confirmed by the existence of Ni-O and Ni-N vibrations at bonds were observed as weak bands at 526-497 and 470-438 cm-1. According to the thermogravimetric analyses, the complexes were thermally stable and had relatively high activation energies (585.81 and 730.07 kJ mol-1 for 1, and 2, respectively). Cyclic voltammograms showed that the anodic potential region of 1 and 2 exhibited two irreversible oxidation peaks at 1.34 V &1.55 V and 1.41 V & 1.63 V, respectively, attributed to metal-localized oxidation. The complexes showed enhanced antibacterial activities compared to free ligands and comparable to the standard. The inhibition zones exhibited via 1 were about 21.7, 19.3, and 26.7 mm versus Escherichia coli (E. coli), Staphylococcus aureus (S. Aureus), and Bacillus Subtits (B. Subtits), respectively. Docking studies supported the antibacterial investigations; the binding energies of the complexes were -8.81 and -9.69 kcal/mol for 1 and 2 respectively, against E. coli (PDB ID: 6F86).
dc.description.sponsorshipScientific and Technological Research Application and Research Center, Sinop University, Turkiye; Turkish Republic Department of Strategy and Budget [2016K12-2841]
dc.description.sponsorshipThe authors acknowledge the Scientific and Technological Research Application and Research Center, Sinop University, Turkiye, for using the Bruker D8 QUEST diffractometer. The authors also acknowledge the presidency of the Turkish Republic Department of Strategy and Budget (Project Grant Nr: 2016K12-2841) for the financial support to conduct the photoluminescence measurements and electrochemical analysis. The authors would also like to dedicate the current article to the late Professor Hussein F. Zohdi, Professor of Organic Chemistry, Faculty of Science, Cairo University, Egypt, who passed away multiple years ago before starting the current work.
dc.identifier.doi10.1016/j.molstruc.2025.142763
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.orcid0000-0002-1410-6055
dc.identifier.orcid0000-0003-3765-3235
dc.identifier.orcid0000-0002-8805-8009
dc.identifier.scopus2-s2.0-105005766475
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.142763
dc.identifier.urihttps://hdl.handle.net/11486/8292
dc.identifier.volume1342
dc.identifier.wosWOS:001501915000006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectNickel(II) complexes
dc.subjectPyrazole-based ligand
dc.subjectDFT
dc.subjectDocking
dc.subjectAntibacterial activities
dc.titleSynthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands
dc.typeArticle

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