01692nas a2200289   4500008004100000022001500041245009900056210006900155260000800224300001600232490000700248520073200255100003200987700002101019700002301040700002201063700002001085700001601105700002601121700002201147700002301169700002501192700002201217700001901239700002301258856012101281       2018                        eng d  a 1433-785100aFrom a helix to a small cycle: metadynamics-inspired alpha v beta 6 integrin selective ligands0 aFrom a helix to a small cycle metadynamicsinspired alpha v beta   cOCT  a14645-146490 v573 aThe 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.1 aDi Leva, Francesco, Saverio1 aTomassi, Stefano1 aDi Maro, Salvatore1 aReichart, Florian1 aNotni, Johannes1 aDangi, Abha1 aMarelli, Udaya, Kiran1 aBrancaccio, Diego1 aMerlino, Francesco1 aWester, Hans-Juergen1 aNovellino, Ettore1 aKessler, Horst1 aMarinelli, Luciana  uhttps://library.ncl.res.in/content/helix-small-cycle-metadynamics-inspired-alpha-v-beta-6-integrin-selective-ligands