title: 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 (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-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 Aβ. Thus, both in silico and in vitro studies show that Dihydrochalcone is a potential drug for the Alzheimers disease.
authors.affiliation: Institute of Physics, Polish Academy of Sciences, Warsaw, Poland.
authors.forename: Man Hoang
authors.initials: MH
authors.lastname: Viet
authors.forename: Chun-Yu
authors.initials: CY
authors.lastname: Chen
authors.forename: Chin-Kun
authors.initials: CK
authors.lastname: Hu
authors.forename: Yun-Ru
authors.initials: YR
authors.lastname: Chen
authors.forename: Mai Suan
authors.initials: MS
authors.lastname: Li
mesh_terms: D000544:Alzheimer Disease / Q000188:drug therapy*; D016229:Amyloid beta-Peptides / Q000037:antagonists & inhibitors / Q000378:metabolism; D047188:Chalcones / Q000737:chemistry / Q000494:pharmacology; D057809:HEK293 Cells; D006801:Humans; D062105:Molecular Docking Simulation; D011485:Protein Binding
chemical_list: D016229:Amyloid beta-Peptides; D047188:Chalcones; C015812:dihydrochalcone