Synthesis, Characterization, and DFT Investigation of Innovative Schiff Base Transition Metal Complexes: Molecular Docking and Antimicrobial Activity

ABSTRACT Schiff base transition metal complex exhibiting anticancer and anti‐diabetic (in silico studies) characteristics was synthesized and characterized by condensation method. The characterization techniques employed for the structure confirmation were done by infrared, mass, nuclear magnetic resonance, analytical, scanning electron microscopy, and powder X‐ray diffraction studies. The geometry optimization, molecular orbitals, and molecular electrostatic potential surfaces were assessed with B3LYP/LanL2DZ level of theory, which demonstrates the distorted octahedral geometry of the metal complexes. The in vitro antimicrobial potential of the synthesized complexes was assessed against B. subtilis , B. cereus , P. aeruginosa , E. coli , and fungal strains ( C. Albicans , A. niger ), and outcomes divulge the more potent activity of the copper metal complexes amid all the newly synthesized metal complexes. Besides this, ADME properties were evaluated employing SWISSADME software, and findings unveiled the drug‐likeness of the synthesized complexes. Furthermore, molecular docking was executed against human pancreatic alpha‐amylase (1HNY) and human MCF‐7 breast cancerous cells (4ZVM), and interactions with amino acids were observed, while the results unveiled the more efficacy of the cobalt nitrate complex against both receptors.