Molecular dynamics reveal that isoDGR-containing cyclopeptides are true αvβ3 antagonists unable to promote integrin allostery and activation

Michela Ghitti, Andrea Spitaleri, Barbara Valentinis, Silvia Mari, Claudia Asperti, Catia Traversari, Gian Paolo Rizzardi, Giovanna Musco

Research output: Contribution to journalArticlepeer-review

Abstract

Ain't got that swing(-out): The cyclopeptide isoDGR is emerging as a new αvβ3 integrin binding motif. Agreement between the results of computational and biochemical studies reveals that isoDGR-containing cyclopeptides are true αvβ3 integrin antagonists that block αvβ3 in its inactive conformation (see scheme). isoDGR-based ligands may give αvβ3 antagonists without paradoxical effects.

Original languageEnglish
Pages (from-to)7702-7705
Number of pages4
JournalAngewandte Chemie - International Edition
Volume51
Issue number31
DOIs
Publication statusPublished - Jul 27 2012

Keywords

  • αvβ3 integrin
  • drug design
  • essential dynamics
  • molecular dynamics
  • receptor-ligand interactions

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis

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