new Schiff base ligand (L) formed from benzotriazole and phethalazine moieties was developed and used to synthesize the mononuclear metal complexes [CoLCl2] and [PdLCl2]. Elemental analyses, FT-IR, mass spectra, NMR spectral studies, SEM, and conductivity tests were all used to comprehensively identify the chemical structures of produced compounds. The prepared ligand and its complexes' nanostructures were confirmed by SEM analysis. The synthesized ligand and its M(II) complexes' antibacterial effects on bacterial (positive and negative) and fungal strains were investigated. The early in vitro antibacterial and antifungal screening activities showed that complexes had somewhat stronger antibacterial and antifungal activity than the ligand and showed moderate activity against the tested pathogens. The Schiff base ligand and its metal complexes were tested for anticancer efficacy against human cancer (MCF-7 and HepG2 cell viability). In comparison to breast and liver cell lines, the Pd(II) complex displays increased activity with a lower IC50. Molecular docking was utilized to predict the interaction between Schiff base ligand (L) and various receptors. To study inhibition, the docking investigation produced useful structural data.