Journal
PLOS ONE
Volume 8, Issue 11, Pages -Publisher
PUBLIC LIBRARY SCIENCE
DOI: 10.1371/journal.pone.0079151
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Funding
- Narodowe Centrum Nauki in Poland [2011/01/B/NZ1/01622]
- Department of Science and Technology at Ho Chi Minh city, Vietnam
- National Science Council in Taiwan [NSC-100-2923-M-001-003-MY3]
- National Center for Theoretical Sciences in Taiwan
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By the virtual screening method we have screened out Dihydrochalcone as a top-lead for the Alzheimer's disease using the database of about 32364 natural compounds. The binding affinity of this ligand to amyloid beta (A beta) fibril has been thoroughly studied by computer simulation and experiment. Using the Thioflavin T (ThT) assay we have obtained the inhibition constant IC50 approximate to 2: 46 mu M. This result is in good agreement with the estimation of the binding free energy obtained by the molecular mechanic-Poisson Boltzmann surface area method and all-atom simulation with the force field CHARMM 27 and water model TIP3P. Cell viability assays indicated that Dihydrochalcone could effectively reduce the cytotoxicity induced by A beta. Thus, both in silico and in vitro studies show that Dihydrochalcone is a potential drug for the Alzheimers disease.
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