Computational design and exploitation of bulk and surface molecularly imprinted polymers for removal of simmondsin from Simmondsia chinensis residual seeds.

Herein, we report for the first time the application of molecularly imprinted polymer (MIP) for the extraction of simmondsin (SIMM) from Simmondsia chinensis residual seeds (jojoba meal). A computational study was conducted to determine the optimal template-to-functional monomer molar ratio for MIP preparation. Based on this, MIPs were synthesized via a non-covalent approach employing itaconic acid (ITC) as a functional monomer, in bulk and surface imprinting techniques. Batch rebinding experiments revealed that surface-imprinted polymer at a 1 : 4 : 40 molar ratio, with higher binding efficiency compared to the bulk-synthesized MIPS. This MIP exhibited selective binding ability towards simmondsin in the presence of structural analogues, achieving a simmondsin removal rate of 92.46% ± 0.02 from jojoba meal extract and keeping the protein content at a higher value of 25.88% ± 0.72% which is comparable to the estimated range of 26-33% before extraction, thus, preserving its nutritional value for potential use as animal feed.