Fabrication, depiction, DNA interaction, anti-bacterial, DFT and molecular docking studies of Co(II) and Cu(II) complexes of 3-methyl-1-phenyl-4-[(E)-(pyridin-2-yl)diazenyl]-1H-pyrazol-5-ol ligand

Abstract

Cobalt(II) and copper(II) complexes of the (3-methyl-1-phenyl-4-[E-(1iazinyl-2-yl)1iazinyl]-1H-pyrazole-5-ol) ligand were obtained by the diazotization reaction of 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one with 2-amino pyridine. The synthesized compounds were confirmed by analytical, and spectroscopic analyses (like, UV-Visible, FT-IR, NMR, and mass spectroscopy). Calf thymus DNA interaction with metal complexes is inspected by UV-Visible spectra, viscosity measurements, and thermal denaturation techniques. The intrinsic binding constant (Kb ) was found to be 1.17 × 106 M−1, and 0.98 × 106 M−1 for Co(II) and Cu(II) complexes respectively. The Cleavage of pUC-19 DNA was monitored by gel electrophoresis. The computerized in silico molecular dockage studies of the composites with the target receptor Glu-6p and results showed that the compounds are potent drugs for the target enzyme. Further, the optimized structure of the azo dye ligand was obtained by the density functional theory (DFT) by Gaussian09 program by the RB3LYP at 6–311 G (++, g, d, p) basis set. Furthermore, screened for the bacterial action in contradiction of pathogenic organism’s gram-negative Klebsiella pneumonia, gram-positive Bacillus subtills by a diffusion method. Supplemental data for this article is available online at https://doi.org/10.1080/15257770.2021.1991373 .