Molecular docking of biologically active vanadium(III) hydroxamates: Synthesis, structural aspects, electrochemical and thermal behavior

Abstract

Microbial resistance is a growing threat to all of us worldwide. The need for rapid pharmaceutical solutions is a challenge for chemists. Computer-aided tools and molecular docking provide a speedy root for designing and investigating new metal-based drugs. Given this, the tris(hydroxamato)vanadium(III) complexes of composition [V(HL^1–2)₃] (I, II) (HL¹ \(=\) 4-NO₂C₆H₄CONHO⁻; HL² \(=\) 2-Cl-4-NO₂C₆H₃-CONHO⁻) have been synthesized by the reactions of VCl₃ with three equivalents of different potassium hydroxamate ligands in dry methanol. Elemental analyses, molar conductivity, molecular weight determination, magnetic moment measurements and IR, UV-Vis spectral studies, and mass spectrometry have characterized complexes. The magnetic moment and electronic spectra are consistent with the +3 oxidation state of vanadium. Based on physicochemical and spectral techniques, a distorted octahedral geometry around vanadium has been proposed for complexes. The electrochemical behavior of complexes studied by cyclic voltammetry has displayed a quasi-reversible V^IV/V^III redox couple. Molecular docking studies were conducted against the Klebsiella pneumoniae modA protein; complexes showed higher binding free energies than free ligands, displaying efficient binding at the protein groove. Therefore, the MIC method has evaluated free ligands and complexes for in vitro antimicrobial activity against bacteria and fungi.

Graphical Abstract