Design and Characterization of Novel Palladium Complexes: Structural Elucidation, Molecular Docking, Evaluation of Antidiabetic, Anticancer, and Antimicrobial Activities

Abstract

A novel palladium (II) complex was successfully designed, synthesized, and characterized to explore its multifunctional biological potential. The structural elucidation of the synthesized ligands and their palladium complexes was confirmed using FT‐IR, UV–Visible, NMR, and mass spectroscopic techniques, which collectively indicated successful coordination of donor atoms to the Pd (II) center in a square‐planar geometry. Molecular docking studies against the anti‐apoptotic protein BCL‐2 (PDB ID: 6O0K) revealed favorable binding interactions, with L2M exhibiting stronger binding affinity (−6.5 kcal/mol) compared to L1M, supported by multiple hydrogen bonding and hydrophobic interactions at the active site. The biological activities of the Pd (II) complex (L2M) were evaluated through antimicrobial, antidiabetic, and anticancer assays. L2M displayed moderate, concentration‐dependent antibacterial activity against Escherichia coli and Staphylococcus aureus . In vitro α‐glucosidase inhibition assays demonstrated a dose‐dependent inhibitory effect, with enzyme inhibition increasing from 8% to 37% across the tested concentration range, suggesting potential antidiabetic activity. Cytotoxic evaluation using the MTT assay on HeLa cells revealed significant, concentration‐dependent antiproliferative activity, with an IC 50 value of 400 µg/mL. Morphological studies further confirmed dose‐dependent cellular damage and apoptosis‐related changes at higher concentrations.