Natural deep eutectic solvent-based simultaneous extraction of aflatoxins and their precursors from edible lotus seeds

The early detection of aflatoxins (AFs) and their biosynthetic precursors is vital for preventing mycotoxin contamination, yet conventional extraction methods generate substantial ecological burdens due to excessive organic solvent consumption. Herein, a tailored menthol-propionic acid Natural Deep Eutectic Solvent (NADES) was developed for the simultaneous extraction of 11 AFs and their precursors from lotus seeds. This refined solvent system demonstrated satisfactory extraction efficiency when coupled with UPLC-MS/MS, and a 50% contamination incidence was observed in real samples. Notably, the NADES-based protocol showed practical advantages under the compared conditions, including over 90% organic solvent reduction and 10~20 times faster extraction than conventional methods. The extraction mechanism was further elucidated at the molecular level through integrated density functional theory (DFT) calculations and molecular dynamics simulations (MDs). Quantum chemical analysis revealed energetically favorable hydrogen bonding and hydrophobic interaction between the NADES system and aromatic rings of AFB 1 , while MDs further demonstrated the formation of persistent hydrogen-bond networks. This work provides a viable, eco-friendly strategy for extracting aflatoxins and their precursors, demonstrating a high potential for applications in the extraction of mycotoxins from food, feed, and herbal products.