Preparation and formation mechanism of heterocyclic aroma compounds/Zein microcapsules based on molecular dynamics

The unique aroma characteristics of heterocyclic aroma compounds endow them with broad application prospects. However, their inherent volatility and instability significantly constrain their practical applications in fields such as tobacco, food, and pharmaceuticals. This study utilized Zein as the wall material to encapsulate heterocyclic aroma compounds. The microencapsulation process was optimized using ultrasound-assisted antisolvent method, and the optimal preparation process was determined through response surface methodology (RSM). The successful preparation of five types of microcapsules was confirmed using scanning electron microscopy (SEM), particle size analysis, and Fourier transform infrared spectroscopy (FTIR). The excellent thermal responsiveness and stability of the microcapsules were demonstrated through thermogravimetric (TG) and storage stability analyses. Molecular dynamics (MD) revealed that the primary interaction between the host and guest in the microcapsules is van der Waals forces, with a small amount of hydrogen bonding interactions, which was also confirmed by quantum chemical calculations. This study provides a theoretical basis for the design of sustained-release systems of heterocyclic aroma compounds using microencapsulation technology.