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Discovery of dihydrochalcone as potential lead for Alzheimer's disease: in silico and in vitro study.

ABSTRACT: 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?) fibril has been thoroughly studied by computer simulation and experiment. Using the Thioflavin T (ThT) assay we have obtained the inhibition constant IC50 ?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?. Thus, both in silico and in vitro studies show that Dihydrochalcone is a potential drug for the Alzheimers disease.

SUBMITTER: Viet MH

PROVIDER: S-EPMC3832475 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Discovery of dihydrochalcone as potential lead for Alzheimer's disease: in silico and in vitro study.

Viet Man Hoang MH Chen Chun-Yu CY Hu Chin-Kun CK Chen Yun-Ru YR Li Mai Suan MS

PloS one 20131118 11

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 (Aβ) fibril has been thoroughly studied by computer simulation and experiment. Using the Thioflavin T (ThT) assay we have obtained the inhibition constant IC50 μM. This result is in good agreement with the estimation of the binding free energy obtained by the molecular mechanic-Poiss ...[more]

PMID: 24260164

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