Study of the interaction of Huperzia saururus Lycopodium alkaloids with the acetylcholinesterase enzyme

- The binding mode of Lycopodium alkaloids with AChE was investigated.
- Refinement and rescoring of the docking poses improve the results.
- MM-GBSA analyses from MD simulations predicted the binding energies.
- Active compounds had a preference for binding at the active site.
- Sauroine (inactive) presented similar ΔGbinding for the active and peripheral sites.