New Mimetic Peptides Inhibitors of Aβ-aggregation. Molecular Gui dance for Rational Drug Design

EXEQUIEL BARRERA GUISASOLA; SEBASTIAN ANDUJAR; ANA RODRÍGUEZ; ENRIZ, RICARDO

Congreso; 10 th Congress of the World Association of The oretical and Computational Chemists; 2014

Aggregation of the Aβ ( amyloid β-protein) is one key f eature in AD (Alzheimer?sdisease). A new series of mimetic peptides possessing a significant Aβ antiaggreganteffect was reported here. These compounds were obtained based on a molecularmodeling study which allowed us to perform a structural-based virtual screening. T hepotential binding sites in an Aβ pentameric model were identified using a blinddocking technique. To analyze the dynamic behavior of the complexes, extensive MD(Molecular Dynamics) simulations were carried out in explicit water.