Synthesis, Characterization, Biological Evaluation, DFT, and Molecular Docking Study of a Co(II) Complex Derived from ON Donor Bidentate Schiff Base Ligand

Abstract

Abstract The utilization of biologically active metal complexes in medicine is gaining recognition as an alternative approach to traditional biologically active organic molecules, which often exhibit undesirable side effects. This study focuses on the synthesis and characterization of a Co(II) complex derived from the ( E )‐2‐((2‐hydroxybenzylidene)amino)‐5‐methylbenzonitrile ligand system (HL) and cobalt(II) acetate tetrahydrate in a dichloromethane/methanol solution. A comprehensive characterization strategy was employed, involving proton and carbon nuclear magnetic resonance, infrared, electronic spectra, PXRD, SEM‐EDX, and mass spectroscopies, as well as elemental analysis (CHN and Co), TGA, and molar conductance, to confirm the chemical structures of the ligand and its complex. The infrared spectral data revealed the ligand as a bidentate ligand, chelating the Co(II) ion through the oxygen and nitrogen atoms of the phenolate and imine groups. Additionally, PXRD and SEM analyses indicated crystalline and amorphous properties for the ligand and complex, respectively. Assessment of antimicrobial potential using a modified disc diffusion method, with streptomycin as the positive control, demonstrated the complex's enhanced antibacterial activity compared to the ligand against all tested bacteria, showing a concentration‐dependent response. Similarly, antioxidant studies revealed promising results, with the complex exhibiting superior DPPH radical scavenging activity (IC 50 values: ligand 64.5 μg.mL −1 , complex 43.1 μg.mL −1 ). Theoretical analysis through DFT calculations and molecular docking provided insights into the electronic properties and binding affinity of the ligand and complex, supporting the experimental findings and affirming the biological activities exhibited by the compounds. Overall, this research showcases the synthesis, characterization, and biological evaluation of a promising Co(II) complex, highlighting its potential as an effective antimicrobial and antioxidant agent.