Pyrrolopyrimidinehydrazide‐2‐chlorobenzaldehyde Metal Complexes: Synthesis, Characterization, and Extraordinary Exploration Through in Vitro, in Vivo Cytotoxicity, and Cutting‐Edge Computational Analyses

ABSTRACT This study reports the successful synthesis and characterization of five novel metal complexes (1–5) derived from the pyrrolopyrimidinehydrazide‐2‐chlorobenzaldehyde ligand, HPPH o CBA (L). The metal complexes demonstrated non‐electrolytic behavior and distinct geometries, as confirmed through comprehensive physicochemical analyses. Importantly, the synthesized complexes exhibited significantly enhanced antimicrobial, antioxidant, and cytotoxic activities compared to the ligand HPPH o CBA (L). Molecular docking studies revealed superior binding affinities of Pd(II) (1) and Cd(II) (4) complexes, which were further substantiated by pharmacophore modeling. Additionally, density functional theory (DFT) and molecular electrostatic potential (MEP) analyses provided insights into the stability and reactivity of these complexes, suggesting their potential in future therapeutic applications. These findings underscore the potential biomedical and industrial applications of the synthesized metal complexes.