Synthesis, characterization and molecular docking studies of Co(II) metal complex of sulfathiazole

Abstract

Sulfathiazole (SFTZ) is a sulfonamide used for the treatment of bacterial infection. The cobalt complex of sulfathiazole was synthesized by reaction of sulfathiazole with CoCl2.6H2O. The metal complex was characterized based on AAS, UV, IR, 1H NMR spectroscopy and X-ray powder diffraction. The electronic spectrum of the ligand showed intra ligand charge transfer (ILCT) which were assigned to the chromophores present in the ligand, while that of the complex suggested intra ligand charge transfer (ILCT) and ligand to metal charge transfer (LMCT). The IR spectra of the complexes showed the involvement of amine, sulfonyl and cyano group in coordination to the metal ion. This showed that sulfathiazole acted as a tridentate ligand. 1H NMR spectrum of [Co(SFTZ)] complex further showed the involvement of the amine and sulfonyl group in coordination to the metal ions. The structure of [Co(SFTZ)] complex was assigned as trigonal. The crystal structure of [Co(SFTZ)] complex belongs to cubic system, space group P1, with cell parameters of a = 4.007 Å, b = 5.0078 Å, c = 5.9844 Å, 𝑉 = 30.61 Å3, α = 90o, β  90o, γ = 90o. Molecular docking suggested that the ligand/complex binded effectively with the E. Coli and S. aureus because their global binding energies were negative. The binding interactions of ligand/complex with E. Coli and S. Aureus were predicted. Molecular docking predicted the feasibility of the biochemical reactions before experimental investigation.   Bull. Chem. Soc. Ethiop. 2020, 34(1), 83-92. DOI: https://dx.doi.org/10.4314/bcse.v34i1.8