Molecular dynamics simulation revealing the interactions between toxic aldehydes and starch: A case study of malondialdehyde, 4-hydroxy-2-hexenal, and 4-hydroxy-2-nonenal in starch-based food during frying

Toxic compounds in fried food products attract increasing attention, but studies regarding the levels of common toxins, such as malondialdehyde (MDA), 4-hydroxy-2-hexenal (4-HHE), and 4-hydroxy-2-nonenal (4-HNE), in fried starch-based food (FSBF) are scarce. Herein, we investigated the formation and distributions of these aldehydes in FSBF, and the frying oil and FSBF retained higher levels of low-molecular-weight aldehydes. The highest aldehyde concentrations were observed in French fries. Simulated frying experiments revealed that the distributions of the toxic aldehydes in FSBF were mainly determined by the amylose content. Molecular dynamics simulations indicated that amylose interacted strongly with 4-HNE, but its interactions with MDA and 4-HHE were weaker. The migration of MDA, 4-HHE, and 4-HNE into FSBFs was primarily attributed to the interactions between the toxic aldehydes and amylose. This study should provide a novel basis for the control and elimination of toxic aldehydes in fried food.