Synthesis, structural elucidation, and density functional theory investigation of new mononuclear Fe(III), Ni(II), and Cu(II) mixed‐ligand complexes: Biological and catalase mimicking activity exploration

Abstract

The present paper deals with synthesis new mononuclear 1:1:1 metal:ligand:co‐ligand complexes, FeLG, NiLG, and CuLG, where L = 1‐{(E)‐[(4‐methylphenyl)imino]methyl}‐2‐naphthol and G = Glycine. The synthesized complexes were characterized based on elemental analysis, Fourier transform infrared spectroscopy (FT‐IR), ultraviolet–visible (UV–vis), mass spectra, molar conductance, magnetic susceptibility, and thermal analysis (TGA) in addition to stoichiometry determination via molar ratio method. The isolated metal complexes showed interesting geometry variation as tetrahedral for CuLG and octahedral for both FeLG and NiLG. The molecular structures of the titled compounds were optimized theoretically using density functional theory (DFT) approach, and the quantum chemical descriptors were calculated. The disk diffusion method was used to investigate the growth inhibition of the titled compounds aganist selected pathogenic bacterial and fungal strains. The metal complexes exhibited higher enhancement as antimicrobial candidates with lower minimum inhibitory concentration (MIC) than the free ligands, and in some cases, the complexes were closed to the standard species. Molecular docking investigation was carried out to ascertain the inhibitory action of the studied compounds against 1HNJ protein, the target enzyme for the antimicrobial agents. The results indicated that the FeLG has the highest binding affinity in comparison with other compounds. Thus, these molecules could be promising antimicrobial candidates. Furthermore, catalase mimicking activity of the complexes has been investigated. The data revealed that CuLG complex catalyzes the decomposition of hydrogen peroxide most effectively. Finally, the quantum chemical parameters of the titled complexes and other different compounds were correlated with their practical biological activity data in a trial to build a SAR model.

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

“…It was shown that the activity of the complexes increased with the strength of the bond between the metal and ligand, the size of the cation, the number of receptor sites, the rate of diffusion, and the combined action of the metal and ligand to inactivate the biomolecules [ 35 ]. In addition, the IZ values for the specified compounds were compared to those of the antibiotic Chloramphenicol, which indicates a high activity index (%), Table 4 .…”

New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

“…The MOE program was used to undertake a molecular docking investigation of the subject chemicals analogues against the cyclooxygenase (COX) enzyme. 47…”

“…Electrophilic and nucleophilic reactivity are represented by the blue and red MEP areas, respectively. 47 The optimized geometry's MEP diagram is mapped up at the same level of theory as the examined compounds, as shown in Figure 3. Because of their electronrich environment, the red patches around hetero atoms (O, N, Cl, and S) in the subject substrates are ideal targets for electrophilic assault.…”

Synthesis, antimicrobial activity, and molecular docking studies of new fused pyrimidinethiones

“…Molecular docking investigation was performed in order to identify the binding interactions of titled molecules and their orientations within the active site of the target protein. In this study, molecular docking was performed on E. coli FabH-CoA complex (PDB ID: 1HNJ) using MOE [26][27][28]. FabH is involved in the biosynthesis of fatty acids and considered the targeted receptor for knowing the molecules' potential as antimicrobial candidates [29,30].…”