Understanding the drying kinetics of phenolic compounds in strawberries: An experimental and density functional theory study

The deterioration of food quality during food processing has been the subject of intense research. Changes in the secondary metabolites present in foodstuff have been identified during drying (phenolic and anthocyanin compounds). To explain the effect of temperature on the phenolic and anthocyanin content in strawberries during drying, a molecular dynamics simulation study at the Density Functional Theory (DFT) level was performed and validated with experimental data. Solar drying and tray drying at different temperatures were investigated. The total phenolic compounds (TPC), anthocyanins, and antioxidant activity were measured. Aromaticity indexes were obtained to rank the stability during the simulated drying process. The changes observed in the aromatic behavior were related to destabilization of the compounds, which leads to the degradation process observed experimentally. These results are of utility in the selection of the operating conditions to prevent TPC deterioration and to understand the role played by the electronic structure properties of anthocyanin molecules on their degradation. •DFT calculations gave insights into the understanding of anthocyanin degradation.•AIMD simulations explored possible routes of anthocyanin evolution during drying.•A combined method may aid into the design of food processing subjected to drying.•Total phenolic compounds and anthocyanins were influenced by the drying temperature.•Exposure time are related to changes in phenolic compounds formation.