Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking

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dc.authoridOZTURK, FILIZ/0000-0002-0493-0446
dc.authoridDORUK, TUGRUL/0000-0002-0057-320X
dc.contributor.authorAycan, Tugba
dc.contributor.authorOzturk, Filiz
dc.contributor.authorDoruk, Tugrul
dc.contributor.authorDemir, Serkan
dc.contributor.authorFidan, Melek
dc.contributor.authorPadaoglu, Humeyra
dc.date.accessioned2025-03-23T19:37:57Z
dc.date.available2025-03-23T19:37:57Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractThe mix-ligand coordination compound, [Cu(Nal)(Phen)(H2O)]center dot(Phen)center dot ClO4 center dot(H2O)(2) (Nal= Monoanion of nalidixic acid and Phen = 1,10Phenanthroline), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by XRD, spectroscopic methods and elemental analysis. The complex has crystallized in the triclinic crystal system and P-1 space group. In the structure where the Cu (II) ion is in the center of symmetry, nalidixate anion and water molecule coordinated to Cu (II) metal through oxygen atoms while phen coordinated through nitrogen atoms. The monomer units are connected by hydrogen bonds to form supramolecular structures. The ground state molecular structure of the complex was optimized using DFT/B3LYP/LANL2DZ method, and compared with experimental X-ray geometry. The FT-IR study of the complex was carried out in the middle IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled calculated vibrational frequencies are compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV)-visible spectral analysis was also performed to understand optical properties. The experimental UV-Vis data were associated with the calculated frontier molecular orbitals HOMO/LUMO and, molecular electrostatic potentials (MEP) are also investigated. Biological study of the complex against Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, Klebsiella pneumoniae, and Candida albicans showed very strong antibacterial activity with MIC values ranging from 128 mu g/ml to 1 mu g/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1). (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.saa.2020.118639
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid32629397
dc.identifier.scopus2-s2.0-85087330230
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.saa.2020.118639
dc.identifier.urihttps://hdl.handle.net/11486/6054
dc.identifier.volume241
dc.identifier.wosWOS:000570310100018
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSingle crystal X-ray
dc.subjectNalidixic acid
dc.subjectSpectroscopic methods
dc.subjectDFT
dc.subjectMolecular modelling
dc.subjectAntimicrobial activity
dc.titleSynthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking
dc.typeArticle

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