<p>This study explores the synthesis, characterization, and biological activity of a novel pyridine-based Schiff base and its metal complexes. The Schiff base, produced by the condensation of 2-amino-4-methyl pyridine and o-vanillin, was synthesized using both conventional and microwave-assisted techniques. Subsequently, manganese (Mn), iron (Fe), and nickel (Ni) complexes of the Schiff base were prepared via reflux methods. The synthesized Schiff base and its corresponding metal complexes were characterized through a variety of spectral techniques. Their biological potential was assessed through antibacterial, antifungal, and antioxidant assays. The results indicated that the Mn and Ni Schiff base complexes demonstrated notable antibacterial activity against Enterococcus faecalis and Klebsiella pneumoniae, respectively, in addition to strong antifungal activity against Candida sp. Furthermore, all synthesized compounds demonstrated appreciable antioxidant properties, highlighting the potential of these metal complexes as promising therapeutic agents. The SBL’s molecular geometry was optimized using DFT studies with B3LYP + + basis sets, and molecular docking of the ligand and its metal(II) complexes with Glutamine-fructose-6-phosphate aminotransferase 1 (GFAT-1) enzyme revealed good binding affinity.</p>

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Pyridine-Schiff Base Ligand and Metal Complexes: Synthesis, In-silico Modeling, and Structural Insights

  • Shagul Hameed K,
  • Salim Meeran I,
  • S. J. Askar Ali

摘要

This study explores the synthesis, characterization, and biological activity of a novel pyridine-based Schiff base and its metal complexes. The Schiff base, produced by the condensation of 2-amino-4-methyl pyridine and o-vanillin, was synthesized using both conventional and microwave-assisted techniques. Subsequently, manganese (Mn), iron (Fe), and nickel (Ni) complexes of the Schiff base were prepared via reflux methods. The synthesized Schiff base and its corresponding metal complexes were characterized through a variety of spectral techniques. Their biological potential was assessed through antibacterial, antifungal, and antioxidant assays. The results indicated that the Mn and Ni Schiff base complexes demonstrated notable antibacterial activity against Enterococcus faecalis and Klebsiella pneumoniae, respectively, in addition to strong antifungal activity against Candida sp. Furthermore, all synthesized compounds demonstrated appreciable antioxidant properties, highlighting the potential of these metal complexes as promising therapeutic agents. The SBL’s molecular geometry was optimized using DFT studies with B3LYP + + basis sets, and molecular docking of the ligand and its metal(II) complexes with Glutamine-fructose-6-phosphate aminotransferase 1 (GFAT-1) enzyme revealed good binding affinity.