Synthesis, DFT, Molecular docking Analysis and Antibacterial, Antioxidant Activities of trisubstituted pyrazoles
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Date
2021
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Abstract
Pyrazole and its derivatives are contemplated crucial compounds in heterocyclic chemistry which
are also used extensively in organic synthesis. These cycles are known for their biological and
pharmacological activities. The present investigation is in the interest of some synthesized
derivatives containing the pyrazole moieties. (5-Hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-
pyridin-4-yl-methanone (1) and Furan-2-yl-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-
methanone (2) were synthesized by cyclocondensation of the 1,3-dicarbonyl with the
hydrazine derivative with a simple and rapid approach to obtain substituted pyrazole. All structures
of these compounds were elucidated by spectral (1H NMR and 13C NMR) analysis. The antibacterial
activity of the synthesized compounds was screened against two Gram-positive and Gram-negative
bacteria, and all of them displayed moderate activity. The radical scavenging activity of these
compounds were evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH), the synthetic compounds
showed moderate antioxidant activities. In addition, the results obtained from antibacterial activity
were further explained with the help of DFT and molecular orbital calculations with a basis set 6-
311+G (d, p). The synthesized compounds were docked with 6RKV enzymes with the use molecular
docking tools and the docking results are explained all interactions amino acid residue of enzyme
and compounds.