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We synthesized some novel isoxazole azo derivatives using conventional methods and studied their linear, non‐linear optical properties and antioxidant activity. UV‐Vis spectroscopy revealed absorption bands ranging from 310–470 nm for the obtained compounds. Compounds 3 c and 3 b, for example, showed a large redshift and solvatochromic behavior. NLO analysis results show that compounds exhibit a greater NLO response than the magnitude of urea done by the DFT method. The electrochemical properties of compounds are studied using cyclic voltammetry and results are used for calculation of HOMO and LUMO experimentally. The antioxidant activity of the synthesized azo dyes displayed that 3 c has excellent antioxidant activity with the highest percentage (71.54605 %) of radical inhibition as compared to reference standard Vit‐C. Molecular docking analysis shows that compounds have a strong binding affinity in the range of −7.0 to −4.6 kcal/mol compared to Vit‐C, which has a binding affinity of −3.6 kcal/mol. The sun protection factor performance was determined by UV‐Vis spectroscopy, and results show that compounds are most effective, exhibit a remarkable SPF value, and offer superior sun protection by absorbing UV rays. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of Schiff base ligand and its Cu(II), Co(II), and Ni(II) complexes. • Complexes used as the photocatalyst for the degradation of malachite green Dye. • Optoelectronic studies of the compounds were analyzed by Cyclic voltammetry and Photoluminescence. • DNA Binding and Cleavage Studies were conducted for synthesized metal complexes. An innovative, active Cu(II), Co(II), and Ni(II) complexes of Azomethine ligand [ 5-(diethylamino)-2-hydroxyphenyl]methylidene}benzo hydrazide ] were synthesized. The afresh made ligand and its metal complexes were premeditated by elemental analysis, FT-IR, UV–Visible, 1H &13C NMR, LC-MS spectroscopy, and X-ray powder diffraction. The Optimized structure of the compounds was done by Density Functional Theory (DFT) in Gaussian09 program at the basis set RB3LYP at 6-311G (++, g, d, p). The PL emission of the metal complexes was tuned in the Ultraviolet region, which concluded that it is shown that the metal layer leads to an enhanced photoluminescence efficiency of metal complexes. The redox behavior of the metal complexes was investigated by the cyclic voltammetry technique. Photocatalytic results related degradation of Malachite green indicated that the metal complexes dramatically enhance the catalytic activity. This means that metal complexes showed virtuous photocatalytic activity under UV light irradiation. Further, the metal complexes have also shown significant DNA binding with CT-DNA and pUC-19 DNA cleavage activities. [ABSTRACT FROM AUTHOR]

Cobalt(II) and copper(II) complexes of the (3-methyl-1-phenyl-4-[E-(1iazinyl-2-yl)1iazinyl]-1 H -pyrazole-5-ol) ligand were obtained by the diazotization reaction of 5-methyl-2-phenyl-2,4-dihydro-3 H -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 ( K b ) was found to be 1.17 × 10 6 M -1 , and 0.98 × 10 6 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 .