Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors

Biosens Bioelectron. 2004 Dec 15;20(6):1242-9. doi: 10.1016/j.bios.2004.05.019.

Abstract

Molecular mechanics calculations (Macromodel v.5.0 and v.8.1) have been used in order to correlate the minimized energies of the complexes with the binding constant Kb values measured on two hosts and five urea derivatives including methyl biotin. Kb values obtained by means of NMR titrations, in the right concentration range between 20 and 80% of saturation, correlate well with the energies provided by the molecular modeling study of the complexes.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Biomimetics / methods*
  • Biotin / analogs & derivatives*
  • Biotin / analysis
  • Computer Simulation
  • Drug Design
  • Models, Chemical*
  • Models, Molecular*
  • Protein Binding
  • Receptors, Cell Surface / chemistry*
  • Urea / analogs & derivatives*
  • Urea / analysis

Substances

  • Receptors, Cell Surface
  • Biotin
  • Urea