Thermodynamic and Molecular Modeling Study of the Veratric Aldehyde/β-Cyclodextrin Inclusion Complex and Its...

Area of Science:

• Supramolecular Chemistry
• Food Science
• Computational Chemistry

Background:

• Veratric aldehyde (VER) is a compound with potential applications.
• Enzymatic browning in foods is a significant issue.
• Cyclodextrins, like beta-cyclodextrin (β-CD), are known for forming inclusion complexes.

Purpose of the Study:

• To investigate the formation of the veratric aldehyde/β-cyclodextrin inclusion complex.
• To characterize the thermodynamic and structural properties of the complex.
• To evaluate the complex's efficacy in preventing enzymatic browning.

Main Methods:

• Molecular Dynamics (MD) simulations with Umbrella Sampling.
• Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) and Density Functional Theory (DFT).
• Experimental techniques including solubility studies, FTIR, and X-ray diffractometry.

Main Results:

• The VER/β-CD complex formation is an enthalpy-driven process.
• Complexation significantly improves the aqueous solubility of veratric aldehyde.
• The inclusion complex demonstrated enhanced inhibition of sweet potato polyphenol oxidase (PPO).

Conclusions:

• The VER/β-CD inclusion complex is thermodynamically favorable and structurally characterized.
• This complex enhances the functional properties of veratric aldehyde.
• The VER/β-CD complex shows promise as a food additive to control enzymatic browning.