Tridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies

A novel Schiff base was synthesized by the condensation of imidazole-2-carboxaldehyde with l-histidine in an equimolar ratio. The prepared Schiff base was characterized by elemental analysis and spectral characterization techniques. It was then complexed with a series of 3-d metal(II) ions like manganese, iron, cobalt, nickel, copper and zinc. The coordination properties, nature of bonding and stability of the complexes were deduced from elemental analysis, IR, UV-vis, H-1 NMR, mass, electronic spectra, magnetic, conductivity and thermogravimetric analysis. IR studies support the tridentate behaviour of Schiff base as well as its coordination to the central metal ion through an azomethine nitrogen, deprotonated carboxylic oxygen and imidazole ring nitrogen atoms of histidine. The electronic spectra and magnetic moment data demonstrate that the complexes have an octahedral geometry, except zinc complex, which has a tetrahedral geometry. In vitro antimicrobial activity of the synthesized compounds has been shown to exhibit excellent antibacterial and antifungal activities. The antibacterial property of the prepared Schiff base was further confirmed by conducting a docking study of target proteins involved in the antibacterial mechanism. Communicated by Ramaswamy H. Sarma

Automated summary

A novel Schiff base was synthesized by condensation of imidazole-2-carboxaldehyde with l-histidine, which was then complexed with a series of 3-d metal(II) ions. The complexes exhibited excellent antibacterial and antifungal activities in vitro, with electronic spectra and magnetic moment data indicating an octahedral geometry for most complexes.