Synthesis, Characterization, Biological, ADMET, and Molecular Docking Studies of Transition Metal Complexes of Aminopyridine Schiff Base Derivative

Abstract 1,2‐diphenylethane‐1,2‐diylidene)bis(azanylylidene))bis(pyridine‐3‐thiol) ligand was synthesized by refluxing 2‐aminopyridine‐3‐thiol with benzil in 2 : 1 molar ratio. Manganese(II), Cobalt(II), Nickel(II) and Copper(II) were also synthesized using the same method. All the compounds were characterized employing various analytical and spectroscopic methods, including melting point determination, molar conductance, magnetic moment measurement, 1 H‐NMR, FTIR, mass spectrometry, EPR, and UV‐Visible spectroscopy. The antimicrobial potential of ligand and its complexes was assessed against B. subtilis , S. typhi , A. flavus , and M. phaseolina using the well‐diffusion method. Gentamycin and Amphotericin B were used as standard reference drugs. The complexes revealed more potent antimicrobial action than the ligand. Molecular docking studies were performed using crystal structures of B. subtilis , and A. flavus receptor proteins. In silico studies suggested the druglikeness potential of the synthesized compounds. The Nickel(II) complex showed superior biological efficacy based on the experimental and computational results.