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<p>In the current work, three novel bimetallic Ni(II), Cd(II), and Pt(II) complexes of the azo dye ligand with the name 5-(2,6-dimethyl-pyrimidin-4-ylazo)-quinolin-8-ol were planned as our target for synthesis and application in the medicinal field. The free ligand and the synthesized metal complexes were subjected to all the available analytical and spectral tools to get a clear and correct insight into their structures and geometries. Such tools supported the formation of bimetallic complexes with 4-coordination geometry, as assured from the results of elemental analysis, mass, infrared (IR) spectroscopy, and thermal analysis. Magnetic moment of 2.87 B.M for Ni(II) complex (per one Ni centre) along with UV-Vis spectra assured its tetrahedral geometry. Cd(II) complex was found to be tetrahedral, and Pt(II) complex is square planar. Biological evaluations demonstrated significant anticancer and antibacterial efficacy of most of the tested compounds. The highest activity as antimicrobial agent was afforded by the ligand, showing an inhibition zone diameter of 51 and 52&#xa0;mm against Aspergillus fumigatus and Bacillus subtilis, respectively, showing higher activity than the metal complexes. The Cd(II) exhibited the highest efficacy, among all the tested compounds, toward both screened tumor cell lines (yielding IC<sub>50</sub> of 3.44 ± 0.12&#xa0;µg/ml for HepG-2 and 4.91 ± 0.26&#xa0;µg/ml for the MCF-7 line). Computational analysis via Density Functional Theory (DFT) was conducted to elucidate the electronic and structural properties of the synthesized complexes. Geometric optimizations validated a square planar geometry for the Pt-complex, while the Ni and Cd-complexes exhibited distorted tetrahedral geometries. Analysis of the energy profiles, dipole moments, and the energy separation between HOMO and LUMO levels provided insight into the chemical stability and reactivity of the compounds. Furthermore, molecular electrostatic potential (MEP) mapping identified key sites for nucleophilic and electrophilic interactions. To evaluate their pharmacological viability, SwissADME analysis was employed to assess essential pharmacokinetic profiles, including lipophilicity, solubility, and drug-likeness, positioning these complexes as potential therapeutic candidates.</p>

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Structural investigation, theoretical and biological studies of 8-hydroxyquinoline azo ligand and its metal chelates

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月22日

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  • Mohamed M. Elkhouly,
  • Faten M. Atlam,
  • Eman A. Bakr,
  • Mohamed Gaber,
  • Hoda A. El-Ghamry

摘要

In the current work, three novel bimetallic Ni(II), Cd(II), and Pt(II) complexes of the azo dye ligand with the name 5-(2,6-dimethyl-pyrimidin-4-ylazo)-quinolin-8-ol were planned as our target for synthesis and application in the medicinal field. The free ligand and the synthesized metal complexes were subjected to all the available analytical and spectral tools to get a clear and correct insight into their structures and geometries. Such tools supported the formation of bimetallic complexes with 4-coordination geometry, as assured from the results of elemental analysis, mass, infrared (IR) spectroscopy, and thermal analysis. Magnetic moment of 2.87 B.M for Ni(II) complex (per one Ni centre) along with UV-Vis spectra assured its tetrahedral geometry. Cd(II) complex was found to be tetrahedral, and Pt(II) complex is square planar. Biological evaluations demonstrated significant anticancer and antibacterial efficacy of most of the tested compounds. The highest activity as antimicrobial agent was afforded by the ligand, showing an inhibition zone diameter of 51 and 52 mm against Aspergillus fumigatus and Bacillus subtilis, respectively, showing higher activity than the metal complexes. The Cd(II) exhibited the highest efficacy, among all the tested compounds, toward both screened tumor cell lines (yielding IC50 of 3.44 ± 0.12 µg/ml for HepG-2 and 4.91 ± 0.26 µg/ml for the MCF-7 line). Computational analysis via Density Functional Theory (DFT) was conducted to elucidate the electronic and structural properties of the synthesized complexes. Geometric optimizations validated a square planar geometry for the Pt-complex, while the Ni and Cd-complexes exhibited distorted tetrahedral geometries. Analysis of the energy profiles, dipole moments, and the energy separation between HOMO and LUMO levels provided insight into the chemical stability and reactivity of the compounds. Furthermore, molecular electrostatic potential (MEP) mapping identified key sites for nucleophilic and electrophilic interactions. To evaluate their pharmacological viability, SwissADME analysis was employed to assess essential pharmacokinetic profiles, including lipophilicity, solubility, and drug-likeness, positioning these complexes as potential therapeutic candidates.