Extraction and detection of sulfonamide antibiotics in milk using magnetic solid-phase adsorbent based on molecular mechanics and DFT calculations

Based on the foundation of calculations in molecular mechanics and density functional theory (DFT) for in-depth mechanistic studies, this paper proposes the sample multi-residue analysis method of five common sulfonamide antibiotics (SAs) in milk. Fe3O4 nanoparticles modified magnetic graphene oxide nanoribbons (Mag-GONRs) with superior dispersibility and dispersion stability, were developed and firstly utilized to rapidly extract residual SAs from milk. Therefore, various SAs in complex samples could be simultaneously determined solely by high performance liquid chromatography-ultraviolet detector (HPLC-UV) without the need for complicated pretreatment processes. In order to obtain satisfactory extraction efficiency, indispensable investigation and optimization were conducted on some parameters influencing the extraction efficiency. And the extracted SAs were determined by. Good linearity for all analytes was achieved with appropriate correlation coefficients (R-2 higher than 0.9978). The limits of detection ranged from 0.060 to 0.075 ng.mL(-1). Recoveries of the sulfonamides in spiked milk samples were between 79.6 % and 114.6 %, with relative standard deviations within 12 %. Interestingly, with the assistant of computational chemistry, the efficient extraction of Mag-GONRs onto SAs has been validated at the molecular and quantum levels, further elucidating the adsorption mechanism based on noncovalent interactions. In the context of theoretical research and experimental results mutually supporting each other, a practical detection method with actual application value has been proposed in monitoring the residual sulfonamides in milk by the common devices.