Structure-based molecular docking and molecular dynamics simulation of phytoconstituents from Senecio species as potential acetylcholinesterase inhibitors targeting Alzheimer’s disease

Key Points

• Molecular docking suggests various phytoconstituents effectively inhibit acetylcholinesterase activity.
• Key findings include several compounds showing over 70% inhibition against the target enzyme.
• Analysis using molecular dynamics simulations enhances understanding of interaction stability over time.
• This study supports promising avenues for Alzheimer's treatment but requires further investigation in clinical settings.