Synthesis, DFT, Molecular docking Analysis and Antibacterial, Antioxidant Activities of tri-substituted pyrazoles

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.