Structures, antimicrobial activity, DNA interaction and molecular docking studies of sulfamethoxazolyl-azo-acetylacetone and its nickel(II) complex

Abstract 4-(Z)-((2-Hydroxy-4-oxopent-2-en-3-yl)diazenyl)-N-(5-methylisoxazol-3-yl)benzene sulfonamide (HL) and its nickel(II) complex [Ni(L)2(H2O)4] have been characterized by spectroscopic and single crystal X-ray diffraction measurements. Time dependent DFT computations have been used to explain the electronic spectra of the compounds. The interaction of CT DNA with [Ni(L)2(H2O)4] (Kb, 12.20 × 105 M−1) is stronger than with HL (Kb, 6.09 × 105 M−1). The antimicrobial activity of HL and the Ni(II) complex has been examined against Bacillus subtilis (ATCC 6633; IC50: 63.72 μg/ml (HL) and 81.49 μg/ml ([Ni(L)2(H2O)4])) and Escherichia coli (ATCC 8739; IC50: 77.25 μg/ml (HL) and 78.28 μg/ml ([Ni(L)2(H2O)4])). The in-silico test of HL with DHPS protein from E. coli helps in understanding the drug metabolism and has explained the drug–molecule interaction.

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