Synthesis of water-compatible noncovalent imprinted microspheres for acidic or basic biomolecules designed based on molecular dynamics

Molecularly imprinted polymers (MIPs), as selective adsorbents, have shown great potential in the selective separation and enrichment of trace targets from complex components. However, the preparation of MIPs with specific recognition in aqueous solution is facing great challenges, thus largely limiting their application scope in selective separation and analysis of water samples. Aiming at the challenges and problems in the above-mentioned molecularly imprinting technology, a new rational method of water-compatible noncovalent imprinted microspheres was proposed. In the method, functional monomers were screened based on molecular dynamics (MD) and then water-compatible spherical MIPs were prepared with a modified suspension polymerization method. To verify this method, a basic molecule (spiramycin) and an acidic molecule (chenodeoxycholic acid) were selected as templates. After the characterization of the synthesized polymers, the adsorption capacities of SPM-MIP and CDCA-MIP were tested in an aqueous environment. In adsorption experiments, CDCA-MIP and SPM-MIP showed higher adsorption capacities and the imprinting factors of CDCA-MIP and SPM-MIP reached 3.96 and 2.51, respectively. Due to the imprinting effect, the prepared SPM-MIP and CDCA-MIP had selectivity. Moreover, SPM-MIP and CDCA-MIP showed the strong protein adsorption resistance in an aqueous medium. These results confirmed that the reasonable design was feasible and significant in designing water-compatible non-covalent imprinted polymers. In addition, the screening strategy of imprinting systems proposed in this study has certain universality and can be widely used to screen various imprinting systems. • 1、Theoretical investigation on the noncovalent MIPs used in aqueous environment. • 2、A modified suspension polymerization was proposed to synthesize CDCA-MIP and. • SPM-MIP. • 3、CDCA-MIP and SPM-MIP had high adsorption capacity, selectivity and reusability. • 4、CDCA-MIP and SPM-MIP showed strong anti-protein adsorption in aqueous environment. .