Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach

Abstract Optimal nutrition is crucial for overall health and disease prevention. Fluoroquinolones (FQs), which are synthetic antibacterial agents, are commonly used both in food preservation and in the treatment of infectious diseases. However, their overuse can lead to significant health risks, including water contamination, antibiotic-resistant pathogens, kidney disease, reproductive disorders, cancers, and severe allergic reactions. Among the frequently used fluoroquinolones are enrofloxacin and flumequine, both of which are essential in various therapeutic applications. The presence of antibiotic residues in food is a growing concern, highlighting the need for highly sensitive and accurate analytical techniques capable of detecting these residues at low concentrations. The complex matrix of food samples complicates the precise quantification of trace-level analytes. In this context, the development of contaminant detection and removal techniques based on covalent organic frameworks (COFs) has garnered considerable attention. This study aims to design a COF-coated probe for the detection and removal of enrofloxacin and flumequine antibiotic in food samples. The interaction between the antibiotics and COFs occurs primarily through van der Waals (VdW) forces and electrostatic interactions. Our simulations reveal that the flumequine/COF-316 (FLU/COF-316) complex exhibits the lowest average interaction energy at approximately −478 kJ/mol, while the enrofloxacin/COF-316-COOH (ENR/COF-316-COOH) complex has a higher interaction energy, approximately −220 kJ/mol. The main contributor to these interactions is the Lennard–Jones potential, which arises from strong π-π interactions between the fluoroquinolone molecules and the COF surface. Overall, our findings suggest that the COF-316 nanostructure is more effective than COF-316-COOH in adsorbing enrofloxacin and flumequine antibiotics. This study emphasizes the potential of using both COFs for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs, presenting a promising strategy for identifying antibiotic residues in complex food matrices.