Isovanillin-derived bis-hydrazones as dual cholinesterase and carbonic anhydrase inhibitors: synthesis, enzymatic profiling, and computational insights from molecular docking and dynamics.

Key Points

• The aim is to assess the potential of isovanillin-derived bis-hydrazones as inhibitors for cholinesterase and carbonic anhydrase.
• Synthesis of isovanillin-derived bis-hydrazones
• Enzymatic profiling to evaluate inhibitory effects
• Molecular docking to assess binding interactions
• Molecular dynamics simulations to study stability
• Compounds 4d, 4a, and 4j demonstrated significant inhibitory activity.
• The binding interactions showed strong affinity for both cholinesterase and carbonic anhydrase.
• Molecular dynamics indicated stability of the compound-enzyme complexes.