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用于选择性分离骨桥蛋白的分子印迹水凝胶的理论模拟引导设计与制备

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

作者信息

Xuan Shichao, Ding Wenhao, Qiao Fengzhi, Li Yanbin, Wang Shaolei, Zhang Zhe, Ma Changhong, Yi Huaxi, De Souza Cristabelle, Zhang Lanwei, Lin Kai

机构信息

State Key Laboratory of Marine Food Processing & Safety Control, College of Food Science and Engineering, Ocean University of China, Qingdao, 266003, China.

ATK Biotech., Ltd., Chuzhou, 239500, China.

出版信息

Food Res Int. 2025 Nov;219:117054. doi: 10.1016/j.foodres.2025.117054. Epub 2025 Jul 26.

DOI:10.1016/j.foodres.2025.117054
PMID:40922172
Abstract

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.

摘要

骨桥蛋白(OPN)是一种对生物活性功能至关重要的多功能乳蛋白,由于传统方法的特异性有限,高效分离它仍然具有挑战性。我们开发了基于水凝胶的分子印迹膜(MIMs)用于选择性识别OPN。基于分子对接和分子动力学(MD)模拟,选择二甲基氨基丙基甲基丙烯酰胺(DMAPMA)和N-异丙基丙烯酰胺(NIPAM)作为功能单体,确保优化的结合相互作用。扫描电子显微镜(SEM)显示水凝胶基质内具有均匀的多孔结构,有利于高度特异性的OPN吸附,最大吸附容量为374.1±5.3 mg/g,印迹因子为2.3。使用动力学和等温线模型对吸附行为进行了很好的表征,结果表明与实验数据高度吻合。此外,MIM表现出显著的选择性和耐久性,在五个再生循环后仍保持其吸附效率的85%。这些发现为OPN的选择性识别和分离提供了一种有前景的策略。

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