Cobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking

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dc.authoridOZTURK, FILIZ/0000-0002-0493-0446
dc.authoridAYCAN, TUGBA/0000-0002-5313-7807
dc.authoridOzdemir, Nilgun/0000-0002-4517-9214
dc.contributor.authorAycan, Tugba
dc.contributor.authorOzturk, Filiz
dc.contributor.authorDemir, Serkan
dc.contributor.authorOzdemir, Nilgun
dc.contributor.authorPasaoglu, Humeyra
dc.date.accessioned2025-03-23T19:39:25Z
dc.date.available2025-03-23T19:39:25Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractThe mixed-ligand title complex, [Co(nal)(2)(py)(2)]center dot 4H(2)O (Hnal=nalidixic acid, py=pyridine), was synthesized. Its structural properties were characterized by X-ray diffraction technique (XRD) and elemental analysis. The spectroscopic properties are investigated by Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy and EPR spectroscopy. The Co(II) ion has slightly distorted octahedral geometry surrounded by two oxygen atoms of keto and carboxyl groups bonded as chelate from nalidixate, two nitrogen atoms from two pyridine ligands. The monomer are connected by C-H center dot center dot center dot O and C-H center dot center dot center dot C interactions to form sheet structures. The FT-IR studies of the complex were commented, focusing on the shifts in the vibrational peaks between the complex form and free nalidixic acid. The powder EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. The EPR and UV-Vis spectroscopy studies showed that the unpaired electrons were found in the d(x2-y2) orbitals by calculating the spin-Hamiltonian and bond parameters. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. Antibacterial activity of complex was studied against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the micro dilution. The optimized complex is docked to 5J9B (S. aerous), 5BMM (E. Coli), 5HTG (C. Albicans), 1ZUV (B. Subtilis), 4F0V (P. aeruginosa) and 4YNU (A. flavus). (c) 2020 Elsevier B.V. All rights reserved.
dc.description.sponsorshipOndokuz Mayis University Scientific Research Coordination Unit [PYO.FEN.1904.15.022]
dc.description.sponsorshipThis work was supported by Ondokuz Mayis University Scientific Research Coordination Unit. project number: PYO.FEN.1904.15.022.
dc.identifier.doi10.1016/j.molstruc.2020.129043
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85089555143
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.129043
dc.identifier.urihttps://hdl.handle.net/11486/6351
dc.identifier.volume1225
dc.identifier.wosWOS:000595087100004
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_20250323
dc.subjectNalidixic acid
dc.subjectSingle crystal XRD
dc.subjectSpectroscopic methods
dc.subjectAntimicrobial activity
dc.subjectHirshfeld surface analysis
dc.subjectMolecular docking
dc.titleCobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking
dc.typeArticle

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