Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents.

ABSTRACT: In this study, two pyrazole-based hydrazone derivatives, 5-methyl-1-phenyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (PMPH) and 1-(4-fluorophenyl)-5-methyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (4F-PMPH), were synthesized and the structures of the compounds were elucidated through FT-IR, ¹H and ¹³C NMR, and mass spectral methods. The anti-inflammatory potential was evaluated using the bovine serum albumin denaturation assay, with PMPH and 4F-PMPH showing maximum inhibition at 0.5 mg/mL, respectively, suggesting that fluorine substitution enhances bioactivity. Molecular docking studies against COX-II (PDB: 3LN1) revealed favorable binding energies of - 7.21 kcal/mol (PMPH) and - 8.03 kcal/mol (4F-PMPH). Molecular dynamics simulation of the best dock

SUBMITTER: Deshmukh HS 

PROVIDER: S-EPMC12657918 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature