Structure-activity relationship of the ring portion in backbone-cyclic C-terminal hexapeptide analogs of substance P NMR and molecular dynamics

Stefan Behrens*, Barbara Mathä, Gal Bitan, Chaim Gilon, Horst Kessler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The conformations of two backbone-cyclized substance P analogs were derived from homo- and heteronuclear NMR measurements and molecular dynamics simulations carried out in DMSO. The analogs contain subtle variations in the ring chemistry and are compared with biologically active analogs previously examined. The correlation between conformation and activity is used to gain insight into the conformational requirements from the pharmacophore.

Original languageEnglish
Pages (from-to)569-578
Number of pages10
JournalInternational Journal of Peptide and Protein Research
Volume48
Issue number6
DOIs
StatePublished - 1996
Externally publishedYes

Keywords

  • Backbone cyclization
  • Conformational analysis
  • Molecular dynamics
  • Nmr spectroscopy
  • Substance p

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