Designing, DFT, biological, &amp; molecular docking analysis of new Iron(III) &amp; copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)

Khalaf, Mai M.; Abd El-Lateef, Hany M.; Gouda, Mohamed; Abdelhamid, Antar A.; Abdelbaset, Mohamed; Alsulami, Abdulelah H.; Almarri, Mohammed N.; Abdou, Aly

doi:10.1016/j.compbiolchem.2024.108031

Computational Biology and Chemistry

2024

DOI: 10.1016/j.compbiolchem.2024.108031

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Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)

Mai M. Khalaf,

Hany M. Abd El-Lateef,

Mohamed Gouda

et al.

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Cited by 7 publications

References 58 publications

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Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Khalaf,

Abd El‐Lateef,

Abdou

2024

Applied Organom Chemis

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This study provides a detailed investigation into the synthesis, characterization, and biological activities of the coordination compounds FePPHBZC, CoPPHBZC, and NiPPHBZC. These compounds were synthesized with high yields by reacting chloride salts of Iron, Cobalt, or Nickel with 2‐(pyridin‐2‐yl)phenol (PPH) and 1H‐benzimidazole‐2‐carboxylic acid (BZC) in a 1:1:1 ratio. Various techniques including spectroscopic (IR, UV–vis, mass spectra), elemental analysis, conductivity, magnetic, and thermal analyses confirmed the formation and structure of these coordination compounds. Density functional theory (DFT) calculations were used to study their electronic structure, stability, and reactivity. 3D modeling revealed hexacoordinated geometries for Fe and Co complexes and a tetrahedral coordination for the Ni complex. Analysis of the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and other reactivity parameters indicated changes in reactivity upon metal coordination. Molecular Electrostatic Potential (MEP) diagrams identified electron‐rich areas prone to nucleophilic attack, important for protein interactions during docking studies. Biological evaluations demonstrated that metal–ligand complexes exhibit enhanced antimicrobial, antioxidant, and anti‐inflammatory activities compared to individual ligands, with larger inhibition zones and higher inhibitory activity. Molecular docking studies showed strong interactions between metal–ligand complexes and target proteins, suggesting potential therapeutic applications. Among them, FePPHBZC exhibited the strongest interactions, followed by CoPPHBZC and NiPPHBZC, characterized by hydrogen bonding, ionic interactions, and other non‐covalent interactions, contributing to their enhanced stability and binding affinity.

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Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Khalaf,

Abd El‐Lateef,

Abdou

2024

Applied Organom Chemis

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show abstract

New phthalazine based nickel (II), cobalt (II), and copper (II) mixed-ligand complexes; characterization, physicochemical properties, anti-inflammatory, antifungal, antibacterial, DFT and molecular docking exploration

Khalaf,

Abd El-Lateef,

Gouda

et al. 2024

Journal of the Indian Chemical Society

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New 2-{[(2-chloroquinolin-3-yl)Methylidene]amino}phenol (CQMAP) Schiff-base as colorimetric Chemosensor for Cr(III) detection: An Experimental and DFT Exploration

Alfarsi

2024

Journal of Molecular Structure

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Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)

Cited by 7 publications

References 58 publications

Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

New phthalazine based nickel (II), cobalt (II), and copper (II) mixed-ligand complexes; characterization, physicochemical properties, anti-inflammatory, antifungal, antibacterial, DFT and molecular docking exploration

New 2-{[(2-chloroquinolin-3-yl)Methylidene]amino}phenol (CQMAP) Schiff-base as colorimetric Chemosensor for Cr(III) detection: An Experimental and DFT Exploration

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