Three Co(II), Ni(II) and Cu(II) Schiff base complexes incorporating 2-[(4-{[(4-methylphenyl)sulfonothioyl]oxy}phenyl)methylene] amino}benzoic acid: Synthesis, structural, dft, biological and molecular docking investigation

• Published in: Bulletin of the Chemical Society of Ethiopia 2024-01, Vol.38 (2), p.325-346
• Main Authors: Derafa, Wassila, A.A. Elkanzi, Nadia, M. Ali, Ali, Abdou, Aly
• Format: Article
• Language: English
• ISSN: 1011-3924; 1726-801X
• DOI: 10.4314/bcse.v38i2.5

New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized and characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, electronic absorption spectroscopy, and density functional theory calculations were used to determine the coordination mode, and geometry of the synthesized compounds. The Schiff-base ligand was shown to be mono-negatively charged and coordinate to metal ions in a bi-dentate mode through azomethine nitrogen (-CH=N-) and carboxylic Oxygen (-COOH). Density functional theory (DFT) calculations were performed in addition to the experimental data to assess the most probable structures of the complexes. In addition, the biological activities of these compounds were evaluated by in vitro antibacterial and antifungal assays. These novel Co(II), Ni(II), and Cu(II) compounds were shown to be active against a wide variety of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Following that, molecular docking was used to analyze the complexes' interactions with bacterial proteins, validating the therapeutic potential of the metal-containing compounds. KEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 325-346.                                                                DOI: https://dx.doi.org/10.4314/bcse.v38i2.5