Synthesis, antimicrobial, antitumor activity, docking simulation, theoretical studies, and electrochemical analysis of novel Cd(II), Co(II), Cu(II), and Fe(III) complexes containing barbituric moiety

Abstract

The combining of two ligands, barbituric acid (HL1) and thiobarbituric acid (HL2), to produce novel metal complexes with different metal chlorides (Cd (II), Co(II), Cu(II), and Fe(III) chlorides) in a ratio of 1:1:1 was studied. Furthermore, the obtained mixed complexes were confirmed through different analyses, such as elemental analysis and spectral analysis investigations. Moreover, TGA analysis was utilized to study the thermal stability, whereas all kinetic parameters were derived using the Coats–Redfern approach. Additionally, the crystallinity of these metals was analyzed through an XRD pattern with different potentials. The investigated complexes demonstrated excellent antimicrobial and antitumor activity against the A549 and Caco2 cell lines, with Co(II) and Cu(II) complexes demonstrating superior activity over other complexes, as confirmed by docking analysis with various proteins such as PDBID:3t88, PDBID:2wje, PDBID:4ynt, PDBID:1tgh, PDBID:2ito, and PDBID:1nun. In addition, the optimization of ligands and complexes on a DFT/B3LYP/LANL2DZ basis is used to assess their stability and determine physical descriptors, frontier molecular orbitals (FMOs), electrostatic potentials (ESPs), and molecular electostatic potentials (MEPs). Furthermore, the electrochemical characterization and electrocatalytic properties of metal complexes have been evaluated by using cyclic voltammetry and electrochemical impedance spectroscopy electrochemical analyses.