Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on its anti-viral property, we have designed and synthesized three novel pyrazoline derivatives (
A1–A3
) through one-pot three components and characterized them using different spectroscopic techniques (FT-IR,
1
H NMR,
13
C NMR, and UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The docking results displayed good inhibitory activity of the synthesized compounds. Among them, compound
A2
was the most active against targeted protein. The drug-likeness and ADMET properties were predicted to have varied profiles but could still be developed, especially
A2
. DFT/TD-DFT calculations through B3LYP/6-311G++ level of theory were applied to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO → LUMO.
Supplementary Information
The online version contains supplementary material available at 10.1007/s11164-022-04831-5.
Some new azo-imine dyes have been synthesized via the diazotization of sulphanilic acid and its coupling reaction with salicylaldehyde giving a starting material 4-((3-formyl-4-hydroxyphenyl)diazenyl)benzenesulfonic acid. The later reacted with different substituted anilines to give the target azo-imine dyes [4-((3-((4-substitutedphenylimino)methyl)-4-hydroxyphenyl)diazenyl)benzenesulfonic acid] which were confirmed by using FT-IR, 1H-NMR and 13C-NMR spectra. The synthesized dyes are used for dyeing performance on acetate, cotton, nylon, wool, acrylic and polyester fibers, along with the effect of mordant on dyeing process. All the synthesized dyes gave moderate to excellent fastness properties on each fiber. The effect of cationic and anionic surfactants on the wash fastness has been studied.
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