Synergistic Multimodal Interactions in Surface-Imprinted Polymeric Nanofibrous Aerogels for Lysozyme Specific Recognition and Capture

An effective method to produce adsorbent materials capable of capturing specific proteins from complex biological matrices with very high selectivity remains a major challenge. In this work, we report the fabrication of molecularly imprinted polymers featuring a hierarchical three-dimensional polymeric nanofibrous aerogel scaffold, engineered for high-capacity and ultraselective lysozyme capture. 3-Aminophenylboronic acid (APBA) served as the functional monomer, forming the multimodal interaction sites of lysozyme recognition. Experimental adsorption kinetics and isotherm data along with molecular simulation methods were used to study the adsorption mechanism at the molecular level. Specifically, an independent gradient model based on Hirshfeld (IGMH) analysis is employed to investigate how amino acid interactions occur at the interface of the imprinted polymers and lysozymes. Enhanced by multimodal synergies, including electrostatic interactions, π–π stacking interactions, and hydrophobic forces, the imprinted polymers achieved a superior performance relative to current state-of-the-art adsorbents, with an adsorption capacity of 736.90 mg/g and a selectivity coefficient (α) of 4.17. The practical utility was validated through the high-purity extraction of lysozymes from raw egg white. More importantly, the native conformational integrity and antibacterial potency of the extracted lysozymes were preserved such that it exhibited potent antibacterial activity against Staphylococcus aureus ( S. aureus ). Overall, the results presented in this paper represent an important advancement and provide a feasible idea for the rational design of highly selective and high-capacity adsorbents in lysozyme separation.