This paper reports the synthesis and structural characterization of novel mixed ligand-metal complexes derived from 4-((2-(phenylcarbamothioyl)hydrazinylidene)methyl)benzoic acid (L1) and 4-((2-carbamothioylhydrazineylidene)methyl)benzoic acid (L2). The ligands, and their complexes with Fe(II), Co(II), Cu(II), and Zn(II) salts, were characterized using elemental analysis, FT-IR (Fourier-transform infrared spectroscopy), UV (Ultra-violet), 1H and 13C NMR (Nuclear Magnetic Resonance), EDX (Energy-dispersive X-ray spectroscopy), AAS (Atomic absorption spectroscopy) and molar conductivity measurements. Elemental analysis and conductance data confirmed the formation of non-electrolytic complexes in a 1:1:1 molar (L1:M:L2) ratio. The ligands bound to the metal ions in a bidentate manner as shown by the IR spectral data. The complexes exhibited an octahedral geometry. DFT (Density functional theory) calculations at B3LYP/6-311++G(d,p) level supported the experimental findings. Molecular docking studies were performed with four antimicrobial protein targets mainly enoyl-acyl carrier protein reductases (PDB ID:1D70, 2WYW, 1P9G and 4XRE) to comprehend their binding with the chosen targets. Both the ligands were shown to be non-toxic as depicted by the cytotoxicity test performed using MTT assay. Antimicrobial activity evaluation revealed that the metal complexes exhibited enhanced activity as compared to the free ligands, with the Co(II) complex showing the highest inhibition zones. These findings suggest that the mixed ligand-metal complexes could also be explored for diverse applications.