“…In the FT-IR spectrum, complex 3 displayed a strong band at 1384 cm –1 , which is assignable to the NO 3 – stretching frequency . Note that the complex 3 with NO 3 – as counteranion was reported earlier by Sun and co-workers …”
A Co(II) complex, [Co(L)]Cl, 1 of the ligand L (L = bis(2-ethyl-4-methylimidazol-5-yl)methane) upon reaction with HO in methanol solution at -40 °C resulted in the formation of the corresponding Co(III)-peroxo complex [Co(L)(O)] (2). The addition of NO gas to the freshly generated solution of the complex 2 led to the formation of the Co(II)-nitrato complex 3 through the putative formation of a Co(II)-peroxynitrite intermediate, 2a. The intermediate 2a was found to mediate the nitration of the externally added phenol resembling the nitration of tyrosine in biological systems.
“…In the FT-IR spectrum, complex 3 displayed a strong band at 1384 cm –1 , which is assignable to the NO 3 – stretching frequency . Note that the complex 3 with NO 3 – as counteranion was reported earlier by Sun and co-workers …”
A Co(II) complex, [Co(L)]Cl, 1 of the ligand L (L = bis(2-ethyl-4-methylimidazol-5-yl)methane) upon reaction with HO in methanol solution at -40 °C resulted in the formation of the corresponding Co(III)-peroxo complex [Co(L)(O)] (2). The addition of NO gas to the freshly generated solution of the complex 2 led to the formation of the Co(II)-nitrato complex 3 through the putative formation of a Co(II)-peroxynitrite intermediate, 2a. The intermediate 2a was found to mediate the nitration of the externally added phenol resembling the nitration of tyrosine in biological systems.
“…The contribution of H⋯H contacts will be of 30.3% to the total Hirshfeld surface. The shape index, curvedness of HS were generated ( Figure 8 b and c) to analyze the π-stacking interactions [ 41 , 42 , 43 ]. Figure 8 (a) d norm ; (b) shape index and (c) curvedness mapped on Hirshfeld surface of the molecule 5d .…”
In a sustained search for novel and effective antioxidants, a potential therapeutic leads against renal, and neurological disorders. Amongst the heterocycles, pyrazole and their derivatives have been extensively studied for their biological potencies, particularly to a larger extent for their antioxidant properties. Although many of pyrazole derivatives displayed antioxidant activities, still there is a need of developing efficient protocol for their synthesis, involving ecofriendly conditions, molecules of greater antioxidant efficacy and lesser toxicity, etc. In this context, the current study presents an amberlyst-15 catalysed efficient synthesis of 2-pyrazoline derivatives,
5
(
a
-
g
) via (3 + 2) annulation of chalcones with phenylhydrazines. Structure proofs of new pyrazoles offered by spectral studies, and the molecular structure of compound
5d
of the series by crystallographic studies, which revealed an intra molecular hydrogen bond interactions (C–H⋯N type), and stabilization by C–H...π and π---π molecular interactions. Of the series, compounds
5g
and
5h
show excellent DPPH (IC
50
= 0.245 ± 0.01, and 0.284 ± 0.02 μM); and hydroxyl (IC
50
= 0.905 ± 0.01, and 0.892 ± 0.01μM) radical scavenging activities comparable with respective controls, ascorbic acid (IC
50
= 0.483 ± 0.01μM) and BHA (IC
50
= 1.739 ± 0.01μM). The molecular docking and ADME/Tox studies indicate that, these compounds have good antioxidant activity through π-π stacking with Catalase
via
Try337 and Phe140, and therefore, might be lead antioxidants for further study.
“…HSA also revealed the role of C–H...π and π...π interactions in stability of the crystal structure. The shape index, and curvedness generated in the range of -1.0 au to 1.0 au ( Figure 4 b), and -4.0 au to 0.4 au ( Figure 4 c), respectively to analyze the π-stacking interactions [ 53 , 58 , 59 ]. Figure 4 (a) d norm ; (b) shape index; and (c) curvedness mapped with Hirshfeld surface.…”
The current study demonstrates the synthesis of coumarin-triazole hybrids 8 (a-e) in four steps starting from substituted salicylaldehyde 1 (a-e), and diethyl malonate 2. The spectroscopic studies provide the structure proofs of the new compounds, and the molecular structure of an intermediate 3a by crystallographic studies. The crystal structure analysis revealed the C-H...O, C-H... π, CO ...π and π...π molecular interactions. Further, the intermolecular interactions were quantified using Hirshfeld surface analysis and the DFT method B3LYP functional with 6-311þþ G (d,p) basis set was employed to optimize the molecular geometry. The synthesized new coumarintriazole hybrids, 8 (a-e) were screened for their α-amylase inhibitory potentials, and the results suggest that amongst the series, compounds 8c, and 8e show the promising inhibition of the enzyme, and might act as lead molecules for anti-diabetic activities. To understand the mode of action in silico molecular docking and ADME screening were performed.
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