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Silver(I) complexes with phenolic Schiff bases: Synthesis, antibacterial evaluation and interaction with biomolecules.

ABSTRACT: Novel Ag(I) complexes (2a-2c) with phenolic Schiff bases were synthesized using 4,6-di-tert-butyl-3-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)benzene-1,2-diol (1a), 4,6-di-tert-butyl-3-(((4-mercaptophenyl)imino)methyl)benzene-1,2-diol (1b), and 4,6-di-tert-butyl-3-(((3-mercaptophenyl)imino)methyl)benzene-1,2-diol (1c). They were examined by elemental analysis, FT-IR, UV-Vis, ¹H-NMR spectroscopy, XRD, cyclic voltammetry, conductivity measurements, and biological methods. The complexes are characterized by distorted geometry of the coordination cores AgN₂S₂ (2c), AgNS (2b) and AgS₂ (2a). These stable complexes were not typified by the intramolecular redox reaction in organic solvents resulting in the formation of silver nanoparticles (AgNPs). Antibacterial activity of 1a-1c and 2a-2c was evaluated in comparison with AgNPs and commonly used antibiotics. All the complexes were more active than the ligands against the bacteria tested (14), but they were less active than AgNPs and commonly used antibiotics. Both 1a-1c and their complexes 2a-2c exhibited the capability for the bovine heart Fe(III)-Cyt c reduction. The ligands 1b and 1c were characterized by the highest reduction rate among the compounds under study, and they showed a higher reducing ability (determined by cyclic voltammetry) as compared with that of their Ag(I) complexes 2b and 2c.

SUBMITTER: Loginova N

PROVIDER: S-EPMC9484703 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Silver(I) complexes with phenolic Schiff bases: Synthesis, antibacterial evaluation and interaction with biomolecules.

Loginova Natalia N Gvozdev Maxim M Osipovich Nikolai N Khodosovskaya Alina A Koval'chuk-Rabchinskaya Tatiana T Ksendzova Galina G Kotsikau Dzmitry D Evtushenkov Anatoly A

ADMET & DMPK 20220913 3

Novel Ag(I) complexes (2a-2c) with phenolic Schiff bases were synthesized using 4,6-di-tert-butyl-3-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)benzene-1,2-diol (1a), 4,6-di-tert-butyl-3-(((4-mercaptophenyl)imino)methyl)benzene-1,2-diol (1b), and 4,6-di-tert-butyl-3-(((3-mercaptophenyl)imino)methyl)benzene-1,2-diol (1c). They were examined by elemental analysis, FT-IR, UV-Vis, 1H-NMR spectroscopy, XRD, cyclic voltammetry, conductivity measuremen ...[more]

PMID: 36131890

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Project description:The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet-visible (UV-Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature. The XRD patterns reveal the size of particles to be 47.53 nm and 26.28 nm for the two complexes in the monoclinic crystal system. The molecular structures, geometrical parameters, chemical reactivity, stability, and frontier molecular orbital pictures were determined by density functional theory (DFT) calculations. The theoretical vibrational frequencies and EPR g-factors (1.98) were found to correlate well with the experimental values. A distorted square pyramidal geometry with C2 symmetry of the complexes has been proposed from experimental and theoretical results in a synergistic manner. The antimicrobial sensitivity of the ligands and their metal complexes assayed in vitro against four bacterial pathogens viz. Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella Typhi showed that the oxovanadium(IV) complexes are slightly stronger antibacterial agents than their corresponding Schiff base precursors. The binding affinities obtained from the molecular docking calculations with the receptor proteins of bacterial strains (2EUG, 3UWZ, 4GVF, and 4JVD) showed that the Schiff bases and their oxovanadium(IV) complexes have considerable capacity inferring activeness for effective inhibition. The molecular dynamics simulation of a protein-ligand (4JVD-HL2) complex with the best binding affinity of -12.8 kcal/mol for 100 ns showed acceptable stability of the docked pose and binding free energy of -15.17 ± 2.29 kcal/mol from molecular mechanics-generalized Born surface area (MM-GBSA) calculations indicated spontaneity of the reaction. The outcome of the research shows the complementary role of computational methods in material characterization and provides an interesting avenue to pursue for exploring new triazole based Schiff's bases and its vanadium compounds for better properties.

Dataset Information

Silver(I) complexes with phenolic Schiff bases: Synthesis, antibacterial evaluation and interaction with biomolecules.

Publications

Silver(I) complexes with phenolic Schiff bases: Synthesis, antibacterial evaluation and interaction with biomolecules.

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