We thank Telethon for financial support (TCP99035), Deisa Extreme Computing Initiative (DECI) for supercomputer access at Edinburgh Parallel Computing Centre (EPCC) and at CSC IT Center for Science, Prof. P. J. Newman (Blood Research Institute of Wisconsin) for antibody AP5, and Dr. C. Bovolenta and Dr. A. Stornaioulo for the design of the ttαvβ3 construct.
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Communication
Molecular Dynamics Reveal that isoDGR-Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation†
Article first published online: 20 JUN 2012
DOI: 10.1002/anie.201202032
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Ghitti, M., Spitaleri, A., Valentinis, B., Mari, S., Asperti, C., Traversari, C., Rizzardi, G. P. and Musco, G. (2012), Molecular Dynamics Reveal that isoDGR-Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation . Angew. Chem. Int. Ed., 51: 7702–7705. doi: 10.1002/anie.201202032
- †
Publication History
- Issue published online: 25 JUL 2012
- Article first published online: 20 JUN 2012
- Manuscript Revised: 3 MAY 2012
- Manuscript Received: 14 MAR 2012
Funded by
- Telethon. Grant Number: TCP99035
Keywords:
- αvβ3 integrin;
- drug design;
- essential dynamics;
- molecular dynamics;
- receptor–ligand interactions
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.