Synthesis, XRD, spectroscopic (UV-Vis, IR, EPR) and biological evaluations of cobalt(II)-ciprofloxacin complex as antimicrobial agent: In silico molecular docking and ADME

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dc.authoridOZTURK, FILIZ/0000-0002-0493-0446
dc.contributor.authorAycan, Tugba
dc.contributor.authorOzturk, Filiz
dc.contributor.authorDoruk, Tugrul
dc.date.accessioned2025-03-23T19:39:19Z
dc.date.available2025-03-23T19:39:19Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractCobalt(II)-Ciprofloxacin complex ([Co(Cip)(2)(H2O)(2)].2(H2PO4).8(H2O); Cip=Ciprofloxacin) containing phosphoric acid was synthesized and its structure was characterized by numerous analytical techniques such as FT-IR (Fourier Transform Infrared), UV-Vis (Ultraviolet-Visible), EPR (Electron Paramagnetic Resonance), TGA (Thermogravimetric Analysis), elemental analysis and SCXRD (single crystal X-ray diffraction) for structural elucidation. According to XRD data, the environment of Cobalt has octahedral geometry with ciprofloxacin ligand bonded as bidentate (keto and carboxyl group) and aqua ligand. It was revealed that the metal complex left metal oxide and other residues as the final product in the multi-step decomposition TGA curve in the range of 20-1000 degrees C. The contribution of intermolecular interactions that lead to molecular packing was analyzed using Hirshfeld surface analysis. The synthesized complex was tested for antimicrobial activity against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Candida albicans. We conducted a molecular docking study using AUTODOCK 4.2 to investigate the binding energy and interaction modes of a highly potent microbial complex with three different enzymes: S. aureus DNA gyrase (PDB ID: 2XCT), GyrA (PDB ID: 3LPX), and mycobacterium tuberculosis gyrase type IIA topoisomerase (PDB ID: 3UC1).
dc.description.sponsorshipSinop University Scientific and Tech- nological Research Application and Research Center [FEF-1901-21-009]
dc.description.sponsorshipAcknowledgments This work was supported by Sinop University Scientific and Tech- nological Research Application and Research Center. Project Number: FEF-1901-21-009.
dc.identifier.doi10.1016/j.molstruc.2024.137865
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85186210409
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.137865
dc.identifier.urihttps://hdl.handle.net/11486/6319
dc.identifier.volume1306
dc.identifier.wosWOS:001199735800001
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.subjectAntimicrobial activity
dc.subjectCiprofloxacin
dc.subjectSpectral analysis
dc.subjectMolecular docking X-ray diffraction
dc.subjectADME
dc.titleSynthesis, XRD, spectroscopic (UV-Vis, IR, EPR) and biological evaluations of cobalt(II)-ciprofloxacin complex as antimicrobial agent: In silico molecular docking and ADME
dc.typeArticle

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