Gas-phase binding energies for non-covalent Aβ-40 peptide/small molecule complexes from CID mass spectrometry and RRKM theory

Phys Chem Chem Phys. 2011 Mar 21;13(11):5178-86. doi: 10.1039/c0cp02149k. Epub 2011 Feb 7.

Abstract

The gas-phase binding of small molecules to the Amyloid β-40 peptide generated by electrospray ionization has been explored with collision-induced dissociation mass spectrometry and kinetic rate theory. This study discusses a simple procedure used to theoretically model the experimental breakdown diagrams for the Aβ-40 peptide complexed with a series of aminosulfonate small molecules, namely homotaurine, 3-cyclohexylamino-2-hydroxy-1-propanesulfonic acid (CAPSO), 3-(1,3,4,9-tetrahydro-2H-β-carbolin-2-yl)propane-1-sulfonic acid, 3-(1,3,4,9-tetrahydro-2H-β-carbolin-2-yl)butane-1-sulfonic acid, and 3-(cyclohexylamino)propane-1-sulfonic acid. An alternative procedure employing an extrapolation procedure for k(E) is also discussed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alkanesulfonic Acids / chemistry
  • Amyloid beta-Peptides / chemistry*
  • Cyclohexylamines / chemistry
  • Gases / chemistry*
  • Kinetics
  • Mass Spectrometry*
  • Models, Chemical*
  • Models, Molecular
  • Molecular Conformation
  • Peptide Fragments / chemistry*
  • Protein Binding
  • Sulfonic Acids / chemistry
  • Taurine / analogs & derivatives
  • Taurine / chemistry
  • Thermodynamics

Substances

  • 3-cyclohexylamine-1-propane sulfonic acid
  • Alkanesulfonic Acids
  • Amyloid beta-Peptides
  • Cyclohexylamines
  • Gases
  • Peptide Fragments
  • Sulfonic Acids
  • amyloid beta-protein (1-40)
  • Taurine
  • tramiprosate
  • 3-(cyclohexylamino)-2-hydroxy-1-propanesulfonic acid