Top-leads from natural products for treatment of Alzheimer's disease: docking and molecular dynamics study

Since available drugs are not efficient to treat Alzheimer's disease (AD), the search for new leads is of great interest. One of possible ways is to use the Eastern medicine. Because the aggregation of amyloid peptides A and A may be responsible for AD, we have collected 342 compounds derived from Vietnamese plants and studied their binding affinity to these peptides and their mature fibrils using the docking technique combined with the molecular mechanic-Poisson–Boltzmann surface area method. We predict that five ligands Dracorubin, Taraxerol, Taraxasterol, Hinokiflavone and Diosgenin, showing high-binding affinity to monomers and mature fibrils of amyloid peptides, may be good candidates to cope with AD. Dracorubin and Taraxerol are eventually more promising than Curcumin (diferulom-rthane) which is under clinical trial. Five top-leads can cross the blood–brain barrier as well as be well absorbed by human body.