Abstract
AbstractThe cyclic octapeptide cyclo(‐Pro‐Pro‐Tyr‐Val‐ProLeu‐Ile‐Ile‐) (1), isolated from the Hymeniacidon sponge, was synthesized and examined conformationally using NMR and molecular‐dynamics simulations. Most structural parameters of synthetic 1 are in accord with those reported for the isolated material. Our study indicates some small but significant differences in the assignment of the 1H‐ and 13C‐NMR resonances from those of the natural material. The Conformation was determind in both CHCl3 and DMSO using 1H‐NMR and molecular‐dynamics simulations. Both NOE's and coupling constants were used as experimental restraints during the simulations which utilized explicitly the same solvent as in the NMR study. The differences in the interaction of the solvent with 1 were examined, providing insight into the observed differenced in conformation. The dominant conformation contains a ßVIa turn about Ile8‐Tyr3 including a Pro1‐Pro2 cis‐peptide bond and a ßI or ßII turn about Val4‐Ile7 in CHCl3 and DMSO, respectively.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
