Synthesis and Biological Evaluation of a Novel Zn (II) Coordination Complex: Spectroscopic Characterization, EGFR Molecular Docking and Antibacterial Activity

The present study successfully describes the synthesis and comprehensive characterization of a novel Zn(II) coordination complex derived from a heterocyclic amide-based ligand. Spectroscopic analyses, including FT-IR and NMR, confirmed the successful formation of the ligand and its coordination with the zinc ion through the expected donor atoms. The structural features indicate the formation of a stable coordination environment suitable for biological applications. Molecular docking studies against the EGFR tyrosine kinase receptor demonstrated a favorable binding mode with a binding affinity of −8.90 kcal/mol, supported by hydrogen bonding and hydrophobic interactions within the active site. Furthermore, the synthesized complex exhibited concentration-dependent antibacterial activity against both Gram-positive and Gram-negative bacterial strains, with greater efficacy toward Gram-positive bacteria. Collectively, these findings highlight the potential of the synthesized Zn(II) complex as a promising scaffold for further development of biologically active coordination compounds with possible antimicrobial and anticancer applications.