Structure-activity relationships in carbohydrates revealed by their hydration

Area of Science:

• Carbohydrate Chemistry
• Supramolecular Chemistry
• Biophysics

Background:

• Sugars with similar structures exhibit diverse properties, impacting their biological roles.
• The differential binding of carbohydrates to receptors, like sweet receptors, suggests distinct molecular interactions.
• Understanding carbohydrate-specific interactions is crucial for various applications, from food science to biomaterials.

Purpose of the Study:

• To investigate the hydration patterns and three-dimensional water configurations around glucose, cellobiose, and trehalose.
• To correlate specific hydration differences with the distinct functional properties of these carbohydrates.
• To elucidate the molecular basis for varied activities of carbohydrates in biological systems.

Main Methods:

• Neutron diffraction data collection to analyze atomic-level structures.
• Computational modeling to simulate and visualize water molecule arrangements around carbohydrates.
• Comparative analysis of hydration sites across glucose, cellobiose, and trehalose.

Main Results:

• Identical chemical groups exhibit significantly different hydration patterns based on their molecular location.
• Specific hydration differences were observed for glucose, cellobiose, and trehalose.
• These hydration variations correlate with their known functions: sweetness (glucose), cellulose structure (cellobiose), and bioprotection (trehalose).

Conclusions:

• Molecular structure and hydration patterns are key determinants of carbohydrate properties and functions.
• Site-specific hydration influences how carbohydrates interact with biological targets.
• This study provides molecular insights into the diverse roles of carbohydrates, relevant to bionanomaterials and beyond.