Stability and Antimicrobial Activity of Transition Metal (II) Complexes with SNO and ONO Functionalized Ligand: A Computational Study

Abstract

In this work, the structural, surface potential, and antimicrobial aspects of a set of recently synthesized and published complexes of five transition metals (II) are investigated using the semiempirical PM6 and B3LYP/6-31G* methods. The complexes ML2 [M= Ni, Cu, and Zn] are mainly composed of 2-thiophenecarbaldehyde isonicotinoyl hydrazone containing a trifunctional SNO-donor system. Experimentally, the complexes were synthesized and characterized using their conductivity, IR, and partially using 1H NMR, and MS spectra, where they show similar properties to those in their analogous NNO functionalized ligand and ONO donor ligand. The attained wavefunction for each of the complexes was subsequently used to compute six molecular descriptors which were then investigated in light of their reported antimicrobial activities against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa …