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Synthesis; spectral, computational studies; and antimicrobial evaluations of Fe(II) and Zn(II) chelates containing R’C-NR’’ and N2 O2 moieties


Journal of Analytical & Pharmaceutical Research
Festus Chioma,1 Ima Bright Nwoke and,1 Osi Valentine1,2

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Abstract

Mixed M2+ chelates; [M(L)(B)(X)] (M=Fe plus Zn; L=Schiff base chelator; B=2’-bipyridine; and X=SO4 /OAc) were synthesized through reflux processes from naphthoquinone chelator, 2-(4,6-dimethylpyrimidin-2-ylamino)naphthalene-1,4-dione, 2,2’-bipyridine plus divalent Fe-sulphate and Zn-acetate salts. The chelator with its chelates were characterized using micro (C,H,N,S) analysis, melting point, magnetic susceptibility plus conductivity assessments; vibrational (FT-IR), electronic (UV-vis), nuclear magnetic resonance (1 H and 13C-NMR) and mass (ESI-MS) spectral measurements. The spectral evaluations gave credence to the structural assemblage of the chelator, as well as validates its bi-dentate chelation to the metallic ions through keto-imine (secondary amine) nitrogen and the aromatic ketonic oxygen atoms. Acquired C,H,N,S, Uv-vis, FT-IR and magnetic moment data gave proof of octahedral geometry for the metal chelates, while their neutrality was confirmed by the very low molar conductance values (9.38-12.0 Ω−1mol−1 cm2 ) obtained. The stereochemistry of the chelates was further examined through DFT calculations as well as their thermodynamic plus electronic parameters. Acquired antimicrobial values for the synthesized compounds against P. aeruginosa, S. aureus, B. cereus, E. coli, K. oxytoca, P. mirabisis, A. flevus, A. niger plus R, Stolonifer microbes presented convincing evidences to the fact that the chelates remained better anti-bacterial/anti-fungal agents than their chelator. Similarly, the capability of the chelator got enhanced noticeably after chelation with the metallic species, proving the chelates as efficient 1-diphenyl-2-picrylhydrazyl (DPPH) radical scavengers. The molecular docking evaluation verified the compounds as inhibitors of the adopted protein drug targets.

Keywords

chelation, naphthoquinone, 2,2’-bipyridine, antimicrobial, DFT and molecular docking

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