Synthesis and Biological Assessment of Novel Pyridine-Pyrazole Hybrids: Molecular Docking and Antioxidant Studies

In this study, pyridine-appended pyrazole derivatives were synthesized through chalcone formation using 3-acetylpyridine and 3-pyridine-carboxaldehyde, followed by reaction with substituted phenyl hydrazines under mild conditions. The methodology offered good yields and easy purification via column chromatography. The structural characterization was performed using 1H NMR, 13C NMR and mass spectrometry. Density functional theory (DFT) studies at the B3LYP/6-31G level provided insights into electronic properties, including HOMO-LUMO energy gaps and molecular electrostatic potential (MEP), predicting the biological interactions. Biological evaluation using the DPPH radical scavenging assay confirmed significant antioxidant activity, highlighting the potential of these compounds in the medicinal chemistry.