@article {45401,
	title = {From a helix to a small cycle: metadynamics-inspired alpha v beta 6 integrin selective ligands},
	journal = {Angewandte Chemie-International Edition},
	volume = {57},
	year = {2018},
	month = {OCT},
	pages = {14645-14649},
	type = {Article},
	abstract = {The RGD-recognizing alpha v beta 6 integrin has only recently emerged as a major target for cancer diagnosis and therapy. Thus, the development of selective, low-molecular-weight ligands of this receptor is still in great demand. Here, a metadynamics-driven design strategy allowed us to successfully convert a helical nonapeptide into a cyclic pentapeptide (6) showing remarkable potency and alpha v beta 6 specificity. NMR and docking studies elucidated the reasons for the high affinity and selectivity of this compound, setting the ground for the rational design of new alpha v beta 6-specific small peptides or even peptidomimetics. In vivo PET imaging studies demonstrated the potential use of 6 for medical applications.},
	issn = { 1433-7851},
	doi = {10.1002/anie.201803250},
	author = {Di Leva, Francesco Saverio and Tomassi, Stefano and Di Maro, Salvatore and Reichart, Florian and Notni, Johannes and Dangi, Abha and Marelli, Udaya Kiran and Brancaccio, Diego and Merlino, Francesco and Wester, Hans-Juergen and Novellino, Ettore and Kessler, Horst and Marinelli, Luciana}
}
