Theoretical simulation-guided design and fabrication of molecularly imprinted hydrogels for selective osteopontin...

Osteopontin (OPN), a multifunctional milk protein essential for bioactive functions, remains challenging to isolate efficiently due to the limited specificity of conventional methods. We developed hydrogel-based molecularly imprinted membranes (MIMs) for selective OPN recognition. Dimethylaminopropyl methacrylamide (DMAPMA) and N-isopropylacrylamide (NIPAM) were selected as functional monomers based on molecular docking and molecular dynamics (MD) simulations, ensuring optimized binding interactions. Scanning electron microscopy (SEM) revealed a uniform porous architecture within the hydrogel matrix, facilitating highly specific OPN adsorption, with a maximum capacity of 374.1 ± 5.3 mg/g and an imprinting factor of 2.3. The adsorption behavior was well characterized using kinetic and isotherm models, demonstrating strong agreement with experimental data. Furthermore, the MIM exhibited remarkable selectivity and durability, maintaining 85 % of its adsorption efficiency after five regeneration cycles. These findings provide a promising strategy for the selective recognition and separation of OPN.