Journal
MOLECULAR SIMULATION
Volume 39, Issue 4, Pages 279-291Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2012.718769
Keywords
Alzheimer; herbs; drug design; docking; MM-PBSA
Funding
- Narodowe Centrum Nauki in Poland [2011/01/B/NZ1/01622]
- Department of Science and Technology at Ho Chi Minh City, Vietnam
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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-PoissonBoltzmann 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 bloodbrain barrier as well as be well absorbed by human body.
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