SYNTHESIS, CHARACTERIZATION, ANTIBACTERIAL EVALUATION, AND MOLECULAR DOCKING STUDY OF NOVEL AZO LIGAND DERIVED FROM SULFADIAZINE – ADENINE AND ITS COPPER (II)COMPLEX
DOI:
https://doi.org/10.64354/16v04j46Keywords:
SYNTHESIS, CHARACTERIZATION, ANTIBACTERIAL, EVALUATION, AND MOLECULAR DOCKING STUDY OF NOVEL AZO LIGAND DERIVED FROM SULFADIAZINE – ADENINE AND ITS COPPER (II)COMPLEXAbstract
A novel azo ligand derived from Sulfadiazine and Adenine (SAA) and its copper(II) complex were synthesized via a classical diazotization-coupling reaction, followed by the coordination at a 1:2 metal to ligand molar ratio. After purification, both compounds were characterized using FT- IR, UV-Vis, mass spectrometry, CHN, molar conductivity, and magnetic susceptibility. The results revealed that the ligand acts as a bidentate (N, N) donor, coordinating to the copper center alongside two chloride ions to form a neutral octahedral geometry. The antibacterial activities of the free ligand and its copper (II) complex were evaluated against four pathogenic bacterial strains (Escherichia coli, Pseudomonas aeruginosa, Enterococcus faecalis, and Pantoea agglomerans) using the agar well diffusion method. The copper(II) complex outperformed the free ligand against P. aeruginosa and E. faecalis, whereas the free ligand showed higher potency against E. coli and P. agglomerans. Additionally, molecular docking simulations explored the binding modes, affinities, and specific intermolecular interactions within the active pockets of key bacterial targets, namely E. faecalis catalase (PDB ID: 1SI8) and the DsbA protein (PDB ID: 1DSB). The computational insight supported that the experimental finding, both the copper(II) complex and the SAA ligand possess a remarkably high docking score to all targeted proteins.
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