Synthesis and Conformational Analysis of Hydantoin-Based Universal Peptidomimetics

J Org Chem. 2023 Aug 4;88(15):10381-10402. doi: 10.1021/acs.joc.2c01903. Epub 2022 Oct 13.

Abstract

The synthesis of a collection of enantiomerically pure, systematically substituted hydantoins as structural privileged universal mimetic scaffolds is presented. It relies on a chemoselective condensation/cyclization domino process between isocyanates of quaternary or unsubstituted α-amino esters and N-alkyl aspartic acid diesters followed by standard hydrolysis/coupling reactions with amines, using liquid-liquid acid/base extraction protocols for the purification of the intermediates. Besides the nature of the α carbon on the isocyanate moiety, either a quaternary carbon or a more flexible methylene group, conformational studies in silico (molecular modeling), in solution (NMR, circular dichroism (CD), Fourier transform infrared (FTIR)), and in solid state (X-ray) showed that the presented hydantoin-based peptidomimetics are able to project their substituents in positions superimposable to the side chains of common protein secondary structures such as α-helix and β-turn, being the open α-helix conformation slightly favorable according to molecular modeling, while the closed β-turn conformation preferred in solution and in solid state.

MeSH terms

  • Circular Dichroism
  • Cyclization
  • Hydantoins* / chemistry
  • Models, Molecular
  • Molecular Conformation
  • Peptidomimetics*
  • Spectroscopy, Fourier Transform Infrared

Substances

  • Hydantoins
  • Peptidomimetics