Molecular Recognition in Imprinted Polymers for Selective Ibuprofen Adsorption: Influence of Monomer Selection and Monomer to Crosslinker Ratios

A computational study was conducted to simulate the pre-polymerization process of molecularly imprinted polymer (MIP) targeting ibuprofen (IBP), an extensively used non-steroidal anti-inflammatory drug. The study aimed to identify the most suitable functional monomer for IBP imprinting, evaluating the interactions of 2-vinyl pyridine (2VP), and methacrylic acid (MAA) with the IBP template molecule. Computational results indicated that MAA showed stronger hydrogen bonding and more favorable interactions with IBP compared to 2VP, making it a superior polymer for imprinting. Non-covalent imprinting was used to synthesize MIPs via the precipitation polymerization method. The synthesis was conducted by varying the key parameters, including the functional monomer types (2VP and MAA) and the molar ratio of template to functional monomers to crosslinker (1:4:20, 1:4:30 and 1:4:40). The resulting polymers, MIP-MAA and MIP-2VP, were characterized using fourier infra-red spectroscopy (FTIR) and field emission electron microscopy (FESEM). Binding efficiency was evaluated through batch rebinding assays. The results revealed that MIP-MAA exhibited significantly higher binding capacities and imprinting factors compared to MIP-2VP. Among the compositions tested, the MIP-MAA prepared with a 1:4:30 (MIP-MAA C30) demonstrated the best adsorption performance and the highest affinity toward IBP. This study emphasizes the potential of MIP-MAA as an efficient adsorbent for the selective extraction of IBP from environmental matrices, offering a promising solution for mitigating pharmaceutical pollution.