Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis
Abstract In this work, an azo dye ligand of 2,6-dichloroaniline with nitroxoline (CPAQ), and its Zn(II), Cu(II), Cd(II), Ni(II) and Co(II) complexes have been synthesized. The structures of the synthesized compounds have been elucidated applying analytical and spectral tools. According to these resu...
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Nature Portfolio
2025-06-01
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| Online Access: | https://doi.org/10.1038/s41598-025-06518-4 |
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| author | Hoda A. El-Ghamry Mohamed Gaber Mariam S. Napolion Amira Atta Tarek M. Mohamed Nadia A. El‐Wakiel |
| author_facet | Hoda A. El-Ghamry Mohamed Gaber Mariam S. Napolion Amira Atta Tarek M. Mohamed Nadia A. El‐Wakiel |
| author_sort | Hoda A. El-Ghamry |
| collection | DOAJ |
| description | Abstract In this work, an azo dye ligand of 2,6-dichloroaniline with nitroxoline (CPAQ), and its Zn(II), Cu(II), Cd(II), Ni(II) and Co(II) complexes have been synthesized. The structures of the synthesized compounds have been elucidated applying analytical and spectral tools. According to these results, all complexes proved to have a tetrahedral structure, except Ni(II) complex, which has an octahedral geometry. Analytical results also inferred the formation of Co(II) and Ni(II) complexes in the molar ratio 1M:1L and the remaining complexes in 1M:2L molar ratio. For further insight into the complexes’ geometry, bond lengths, bond angles, and electronic characteristics with respect to the organic ligand were assigned in addition to DFT calculations. HOMO and LOMO calculations show the Co(II) complex is more reactive. The interactions of the target compounds with the Mus musculus ADA enzyme structure (PDB ID: 1a4m) were estimated by applying molecular docking studies. The inhibitory effect of the synthesized compounds on adenosine deaminase enzyme (ADA) activity was tested in-vitro, showing the Co(II) to be the most active. |
| format | Article |
| id | doaj-art-a5ea4311ebc84a9b92d81f765a6a7f4c |
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| issn | 2045-2322 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-a5ea4311ebc84a9b92d81f765a6a7f4c2025-08-20T02:10:36ZengNature PortfolioScientific Reports2045-23222025-06-0115111910.1038/s41598-025-06518-4Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritisHoda A. El-Ghamry0Mohamed Gaber1Mariam S. Napolion2Amira Atta3Tarek M. Mohamed4Nadia A. El‐Wakiel5Chemistry Department, Faculty of Science, Tanta UniversityChemistry Department, Faculty of Science, Tanta UniversityChemistry Department, Faculty of Science, Tanta UniversityBiochemistry Division, Chemistry Department, Faculty of Science, Tanta UniversityBiochemistry Division, Chemistry Department, Faculty of Science, Tanta UniversityChemistry Department, Faculty of Science, Tanta UniversityAbstract In this work, an azo dye ligand of 2,6-dichloroaniline with nitroxoline (CPAQ), and its Zn(II), Cu(II), Cd(II), Ni(II) and Co(II) complexes have been synthesized. The structures of the synthesized compounds have been elucidated applying analytical and spectral tools. According to these results, all complexes proved to have a tetrahedral structure, except Ni(II) complex, which has an octahedral geometry. Analytical results also inferred the formation of Co(II) and Ni(II) complexes in the molar ratio 1M:1L and the remaining complexes in 1M:2L molar ratio. For further insight into the complexes’ geometry, bond lengths, bond angles, and electronic characteristics with respect to the organic ligand were assigned in addition to DFT calculations. HOMO and LOMO calculations show the Co(II) complex is more reactive. The interactions of the target compounds with the Mus musculus ADA enzyme structure (PDB ID: 1a4m) were estimated by applying molecular docking studies. The inhibitory effect of the synthesized compounds on adenosine deaminase enzyme (ADA) activity was tested in-vitro, showing the Co(II) to be the most active.https://doi.org/10.1038/s41598-025-06518-4Nitroxoline2,6-DichloroanilineAzo dyeMetal complexesAdenosine deaminaseRheumatoid arthritis |
| spellingShingle | Hoda A. El-Ghamry Mohamed Gaber Mariam S. Napolion Amira Atta Tarek M. Mohamed Nadia A. El‐Wakiel Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis Scientific Reports Nitroxoline 2,6-Dichloroaniline Azo dye Metal complexes Adenosine deaminase Rheumatoid arthritis |
| title | Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| title_full | Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| title_fullStr | Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| title_full_unstemmed | Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| title_short | Synthesis, characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| title_sort | synthesis characterization and theoretical studies of nitroxoline azo dye metal complexes and their role in mitigation of rheumatoid arthritis |
| topic | Nitroxoline 2,6-Dichloroaniline Azo dye Metal complexes Adenosine deaminase Rheumatoid arthritis |
| url | https://doi.org/10.1038/s41598-025-06518-4 |
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