A computer-assisted design of Poly(deep eutectic solvent)@MIL-101-NH(Cr) imprinting strategy: Selective removal of zearalenone from coix seeds.

Zearalenone (ZEN), a common mycotoxin, is prevalent in food and agricultural by-products, presenting considerable health risks. A novel strategy was established in this research based on the computer-aided design synthesis of Poly(DES)@MIL-101-NH(Cr) for effective removal of ZEN. Initially, the optimal ratio of template molecules to deep eutectic solvents (DES) was predicted using density functional theory (DFT), and Poly(DES)@MIL-101-NH(Cr) was synthesized through surface imprinting technology. The adsorption mechanism for ZEN was elucidated using electrostatic potential (ESP) distribution and the independent gradient model (IGMH). Adsorption experiments demonstrated that incorporating DES significantly enhanced the material's adsorption performance. Ultimately, the specific removal and detection of ZEN in coix seeds were achieved by combining solid-phase extraction (SPE) with high-performance liquid chromatography (HPLC), yielding a recovery rate of 93.99 %, a detection limit of 0.0146 mg/L, and a quantification limit of 0.0485 mg/L. The computer-aided design method for polymers provides a new reference for the effective removal of other trace contaminants in food.