Structural elucidation of Leuprolide and its analogues in solution: insight into their bioactive conformation.
Posted By Amino Acids on March 30, 2010
In this report, the conformational behaviour of Leuprolide and its linear synthetic analogues, namely [Tyr(5)(OMe), D: Leu(6), Aze(9), NHEt(10)]GnRH (1) and [Tyr(5)(OMe), D: Leu(6), NHEt(10)]GnRH (2) have been studied in DMSO and H(2)O solutions by means of 2D nuclear magnetic resonance (NMR) experiments and detailed molecular dynamics (MD) simulations. The aim was to identify the conformational requirements of GnRH analogues for agonistic activity. This approach is of value as no crystallographic data are available for the GnRH receptor (G protein-coupled receptor, GPCR). The NOE data indicate the existence of a beta-turn type I in the 2-5 segments of Leuprolide and its linear analogues in the case of using DMSO-d(6) as solvent, whereas a beta-turn type II in the 3-6 segments is indicated…
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