As a typical bioflavonoid, diosmetin is desirable in the field of natural medicine, healthy food, and cosmetics by anti-cancer, antibacterial, antioxidant, estrogen-like and anti-inflammatory activities, and it comes from a wide range of sources in traditional Chinese medicine like spider fragrance, spearmint and chrysanthemum, as well as in Citrus fruit. However, traditional analytical methods such as silica gel column chromatography face multiple challenges in the selective extraction of diosmetin from biological materials and traditional Chinese medicinal materials. Therefore, it is urgent to develop a new type of absorbent with high efficiency, recyclability and good specificity to diosmetin. In this investigation, a magnetic surface molecularly imprinted polymer (labeled as Diosmetin/SMIPs) was synthesized employing magnetic nanoparticles as the carrier and 4-vinylpyridinyl (4-VP) as the functional monomer by surface imprinting technology. The functional monomer was screened by the binding energy (ΔE) between functional monomers and template molecules via computational simulation. The Diosmetin/SMIPs had a high level of specific recognition and adsorption capability towards diosmetin with a 20.25 mg g^-1 adsorption capacity and an imprinting factor (IF) of 2.28. Additionally, it demonstrated excellent regeneration performance with 8 adsorption/desorption cycles. In addition, 91.20 %–94.16 % of spiked diosmetin was recovered from the lemon peel samples. The strategy of constructing Diosmetin/SMIPs based on computational simulation can effectively enhance the specific adsorption performance of diosmetin. Meanwhile, Diosmetin/SMIPs synthesized by imprinting polymerization showed excellent anti-interference and reusability, and realized efficient targeted extraction of diosmetin from lemon peel samples. The results of this investigation provide a promising adsorbent for selective enrichment of diosmetin from Citrus fruit and complicated materials.

香叶木素作为一种典型的生物类黄酮，具有抗癌、抗菌、抗氧化、类雌激素和抗炎等活性，在天然药物、健康食品和化妆品领域具有广阔的应用前景，在中药中来源广泛。药用价值如蜘蛛香、留兰香、菊花以及柑橘类水果。然而，硅胶柱色谱等传统分析方法在生物材料和中药材中选择性提取香叶木素面临多重挑战。因此，迫切需要开发一种高效、可回收、对香叶素特异性好的新型吸收剂。本研究以磁性纳米粒子为载体，4-乙烯基吡啶基（4-VP）为功能单体，通过表面印迹技术合成了磁性表面分子印迹聚合物（标记为地奥司丁/SMIPs）。通过计算模拟，通过功能单体与模板分子之间的结合能（ΔE）筛选功能单体。香叶素/SMIPs对香叶素具有高水平的特异性识别和吸附能力，吸附容量为20.25 mg g ^-1 ，印迹因子（IF）为2.28。此外，它在 8 次吸附/解吸循环中表现出优异的再生性能。此外，从柠檬皮样品中回收了 91.20%–94.16% 的加标香叶木素。基于计算模拟构建香叶素/SMIPs的策略可以有效增强香叶素的比吸附性能。 同时，通过印迹聚合合成的香叶素/SMIPs表现出优异的抗干扰性和重复使用性，实现了柠檬皮样品中香叶素的高效靶向提取。这项研究的结果为选择性富集柑橘类水果和复杂材料中的香叶素提供了一种有前途的吸附剂。