W. Derafa, Nadia A.A. Elkanzi, Ali M. Ali, A. Abdou
{"title":"含有 2-[(4-{[(4-甲基苯基)磺噻酰]氧基}亚苯基)亚甲基]氨基}苯甲酸的三种 Co(II)、Ni(II) 和 Cu(II) 席夫碱配合物:合成、结构、DFT、生物学和分子对接研究","authors":"W. Derafa, Nadia A.A. Elkanzi, Ali M. Ali, A. Abdou","doi":"10.4314/bcse.v38i2.5","DOIUrl":null,"url":null,"abstract":"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. \nKEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking \nBull. Chem. Soc. Ethiop. 2024, 38(2), 325-346. \nDOI: https://dx.doi.org/10.4314/bcse.v38i2.5","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"W. Derafa, Nadia A.A. Elkanzi, Ali M. Ali, A. Abdou\",\"doi\":\"10.4314/bcse.v38i2.5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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. \\nKEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking \\nBull. Chem. Soc. 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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
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
期刊介绍:
The Bulletin of the Chemical Society of Ethiopia (BCSE) is a triannual publication of the Chemical Society of Ethiopia. The BCSE is an open access and peer reviewed journal. The BCSE invites contributions in any field of basic and applied chemistry.