This article reports the synthesis, characterization, and biological evaluation of new 2-[(4-[(4-methylphenyl)sulfonothioyl]methylene)aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes. The ligand was characterized using various techniques, including elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, and electronic absorption spectroscopy. Density functional theory (DFT) calculations were performed to determine the most probable structures of the complexes. The biological activities of these compounds were evaluated through in vitro antibacterial and antifungal assays, showing significant activity against a wide range of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Molecular docking studies were conducted to analyze the interactions of the complexes with bacterial proteins, validating their therapeutic potential. The results highlight the structural and electronic properties of the ligands and complexes, and their potential applications in drug design and development.This article reports the synthesis, characterization, and biological evaluation of new 2-[(4-[(4-methylphenyl)sulfonothioyl]methylene)aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes. The ligand was characterized using various techniques, including elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, and electronic absorption spectroscopy. Density functional theory (DFT) calculations were performed to determine the most probable structures of the complexes. The biological activities of these compounds were evaluated through in vitro antibacterial and antifungal assays, showing significant activity against a wide range of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Molecular docking studies were conducted to analyze the interactions of the complexes with bacterial proteins, validating their therapeutic potential. The results highlight the structural and electronic properties of the ligands and complexes, and their potential applications in drug design and development.