Synthesis, and characterization of Ni(II), and Cu(II) metal complexes containing new azo dye ligand (N,N,N) and evaluation of their biological activities supported by DFT studies, molecular docking, ADMET profiling, drug-likeness analysis and toxicity prediction

Waheeb, Azal Shakir; Awad, Masar Ali; Kyhoiesh, Hussein Ali Kadhim; Kadhum, Afaf Murtada; Thabit, Jinan Azeez; Lazam, Saleh A.

doi:10.1016/j.molstruc.2024.139867

Journal of Molecular Structure

2025

DOI: 10.1016/j.molstruc.2024.139867

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Synthesis, and characterization of Ni(II), and Cu(II) metal complexes containing new azo dye ligand (N,N,N) and evaluation of their biological activities supported by DFT studies, molecular docking, ADMET profiling, drug-likeness analysis and toxicity prediction

Azal Shakir Waheeb,

Masar Ali Awad,

Hussein Ali Kadhim Kyhoiesh

et al.

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2025

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Cited by 6 publications

References 44 publications

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Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Khalaf,

El‐Lateef,

Abdou

2024

Chemistry & Biodiversity

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This study presents a comprehensive characterization of the Fe(III)(C1) and Co(II)(C2) complexes were synthesized from the Albendazole (Alb) and Norfloxacin (Nor) ligands. The complexes exhibit remarkable thermal stability, low water solubility, and a non‐electrolytic nature, characteristics that enhance their suitability for diverse applications. Conductivity measurements indicate molar conductivities of 9.85 and 8.59 Ω−1cm²mol−1,confirming their status as neutral molecules. Fourier Transform Infrared (FTIR) spectroscopy reveals significant ligand‐metal interactions, marked by shifts in vibrational frequencies that confirm chelation, while Ultraviolet‐Visible (UV‐Vis) spectroscopy supports the identification of octahedral geometries for both complexes. Magnetic moment assessments align with their electronic configurations, and stoichiometric analysis consistently shows a 1:1:1 ratio, further validated by mass spectrometry. Thermal stability studies highlight anhydrous characteristics and distinct thermal decomposition behaviors, underscoring their structural integrity. Employing Density Functional Theory (DFT) calculations using the B3LYP functional, we evaluate the electronic properties of the ligands and their metal complexes, revealing reduced energy gaps (ΔE) of 2.29 eV for C1 and 2.15 eV for C2, significantly lower than those of the ligands (Alb: 4.61 eV, Nor: 4.17 eV), indicating enhanced reactivity and potential biological activity. Additionally, molecular electrostatic potential (MEP) maps provide insights into charge distributions, suggesting critical regions for interactions with biomolecules.

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Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Khalaf,

El‐Lateef,

Abdou

2024

Chemistry & Biodiversity

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show abstract

Experimental and Computational Studies of Chlorido(indole-3-acetohydroxamato) Dimethyltin (IV) Complex: Single Crystal Structure, Biological Evaluation and Molecular Docking Study

Choudhary,

Dash,

Thakur

et al. 2024

J Inorg Organomet Polym

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A new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent: Synthesis, X-ray structure, and DFT calculations

Altowyan,

Soliman,

Abu-Youssef

et al. 2025

Journal of Molecular Structure

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Synthesis, and characterization of Ni(II), and Cu(II) metal complexes containing new azo dye ligand (N,N,N) and evaluation of their biological activities supported by DFT studies, molecular docking, ADMET profiling, drug-likeness analysis and toxicity prediction

Cited by 6 publications

References 44 publications

Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Experimental and Computational Studies of Chlorido(indole-3-acetohydroxamato) Dimethyltin (IV) Complex: Single Crystal Structure, Biological Evaluation and Molecular Docking Study

A new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent: Synthesis, X-ray structure, and DFT calculations

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