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Caffeine and sugars interact in aqueous solutions: a simulation and NMR study.

Letizia Tavagnacco1, Olof Engström, Udo Schnupf

  • 1Department of Life Sciences, University of Trieste, Trieste, Italy.

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Area of Science:

  • Computational Chemistry
  • Biophysical Chemistry
  • Molecular Interactions

Background:

  • Caffeine is a widely consumed stimulant with various interactions in biological systems.
  • Understanding caffeine's interactions with other molecules is crucial for pharmacology and food science.
  • Simple sugars like glucose and sucrose are common dietary components that may interact with caffeine.

Purpose of the Study:

  • To investigate the molecular interactions between caffeine and simple sugars (α-D-glucopyranose, β-D-glucopyranose, and sucrose).
  • To elucidate the binding mechanism and affinity of these sugar molecules to caffeine.
  • To compare simulation results with experimental data.

Main Methods:

  • Molecular dynamics (MD) simulations of caffeine in sugar solutions.
  • Nuclear magnetic resonance (NMR) titration experiments.
  • Thermodynamic analysis of binding interactions.

Main Results:

  • Both MD simulations and NMR experiments confirmed that sugars have an affinity for caffeine.
  • The primary binding mechanism involves face-to-face stacking between the pyranose rings of sugars and the caffeine molecule.
  • Hydrophobic hydration drives the association, rather than hydrogen bonding.
  • Sucrose showed binding primarily through its glucose ring, with weaker interaction from the fructose moiety.

Conclusions:

  • Caffeine-sugar binding is predominantly governed by hydrophobic effects and pi-stacking interactions.
  • The observed binding mode is consistent across different sugars and with previous studies on similar planar molecules.
  • These findings provide insights into the molecular basis of caffeine-sugar complex formation.