Development of non-peptide ligands of growth factor receptor-bound protein 2-src homology 2 domain using molecular modeling and NMR spectroscopy

Ángel L. Orcajo-Rincón, Silvia Ortega-Gutiérrez, Pedro Serrano, Ivan R. Torrecillas, Kurt Wüthrich, Mercedes Campillo, Leonardo Pardo, Alma Viso, Bellinda Benhamú, María L. López-Rodríguez

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Resum

We report a novel series of non-peptide ligands that inhibit the growth factor receptor-bound protein 2 (Grb2)-Src homology 2 (SH2) domain binding, designed using a combined computational and NMR-driven approach. We have identified a new lead compound, 1n (IC50 = 56 μM), which is cytotoxic in HER2-positive breast cancer cells and disrupts the interaction between HER2 and Grb2. Thus, 1n can be used as a scaffold for the development of efficient Grb2-SH2 domain binding inhibitors. © 2011 American Chemical Society.
Idioma originalAnglès
Pàgines (de-a)1096-1100
RevistaJournal of Medicinal Chemistry
Volum54
DOIs
Estat de la publicacióPublicada - 24 de febr. 2011

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