Molecular Dynamics Reveal that isoDGR‐Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation

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.