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Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jun 25; 241:118639.SA

Abstract

The mix-ligand coordination compound, [Cu(Nal)(Phen)(H2O)].(Phen).ClO4.(H2O)2 (Nal= Monoanion of nalidixic acid and Phen = 1,10- Phenanthroline), 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 μg/ml to 1 μg/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1).

Authors+Show Affiliations

Sinop University, Faculty of Arts and Sciences, Physics Department, Sinop, Turkey. Electronic address: taycan@omu.edu.tr.Ondokuz Mayıs University, Blacksea Advanced Technology Research and Application Center, Samsun, Turkey.Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Microbiyology and Genetic, Samsun, Turkey.Giresun University, Faculty of Engineering, Department of Industrial Engineering, Giresun, Turkey.Atatürk University, Faculty of Arts and Sciences, Physics Department, Erzurum, Turkey.Ondokuz Mayıs University, Faculty of Arts and Sciences, Physics Department, Samsun, Turkey.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32629397

Citation

Aycan, Tuğba, et al. "Synthesis, Structural, Spectral and Antimicrobial Activity Studies of Copper-nalidixic Acid Complex With 1,10-phenanthroline: DFT and Molecular Docking." Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, vol. 241, 2020, p. 118639.
Aycan T, Öztürk F, Doruk T, et al. Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking. Spectrochim Acta A Mol Biomol Spectrosc. 2020;241:118639.
Aycan, T., Öztürk, F., Doruk, T., Demir, S., Fidan, M., & Paşaoğlu, H. (2020). Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 241, 118639. https://doi.org/10.1016/j.saa.2020.118639
Aycan T, et al. Synthesis, Structural, Spectral and Antimicrobial Activity Studies of Copper-nalidixic Acid Complex With 1,10-phenanthroline: DFT and Molecular Docking. Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jun 25;241:118639. PubMed PMID: 32629397.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking. AU - Aycan,Tuğba, AU - Öztürk,Filiz, AU - Doruk,Tuğrul, AU - Demir,Serkan, AU - Fidan,Melek, AU - Paşaoğlu,Hümeyra, Y1 - 2020/06/25/ PY - 2020/02/24/received PY - 2020/06/17/revised PY - 2020/06/21/accepted PY - 2020/7/7/pubmed PY - 2020/7/7/medline PY - 2020/7/7/entrez KW - Antimicrobial activity KW - DFT KW - Molecular modelling KW - Nalidixic acid KW - Single crystal X-ray KW - Spectroscopic methods SP - 118639 EP - 118639 JF - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 241 N2 - The mix-ligand coordination compound, [Cu(Nal)(Phen)(H2O)].(Phen).ClO4.(H2O)2 (Nal= Monoanion of nalidixic acid and Phen = 1,10- Phenanthroline), 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 μg/ml to 1 μg/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1). SN - 1873-3557 UR - https://www.unboundmedicine.com/medline/citation/32629397/Synthesis,_structural,_spectral_and_antimicrobial_activity_studies_of_copper-nalidixic_acid_complex_with_1,10-phenanthroline:_DFT_and_molecular_docking L2 - https://linkinghub.elsevier.com/retrieve/pii/S1386-1425(20)30618-1 DB - PRIME DP - Unbound Medicine ER -
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