The theory of "medicine and food with the same origin" means to use medicine nourishment and food tonic to achieve the purpose of health care. Traditional Chinese medicine “honeysuckle” with a long history has been widely recognized [1,2]. As people increasingly appreciate the pharmacological effects of honeysuckle, the proportion of raw materials and related honeysuckle products in the import and export trade has been increasing. Chlorogenic acid (CGA), which has broad-spectrum antibacterial, tumor growth inhibiting and other pharmacological effects, serves as the quality evaluation standard for honeysuckle [3,4]. Due to the presence of unsaturated double bonds, phenolic hydroxyl groups, and other active functional groups, CGA is easily susceptible to degradation in traditional extraction and separation processes [5,6]. Although the traditional physical extraction method is simple to operate, it takes a long time and has low efficiency. This is not only unfavorable for large-scale production, but also has high requirements on the stability of target substances and the quantity of raw materials [7,8]. Bio-enzymatic extraction is costly and requires strict control for extraction conditions [9,10]. Column chromatography and microporous adsorption resin separation methods, despite yielding higher extraction rates, are usually limited by the target concentration and the sample uploading rate and are susceptible to the influence of the raw material matrices, ultimately impacting the separation efficiency [11], [12], [13]. Therefore, it is crucial to develop extraction materials that offer both high selectivity and efficiency for the effective component CGA in honeysuckle.

Molecularly imprinted polymers (MIPs) are synthetic polymers that utilize molecular recognition characteristics to specifically recognize and selectively adsorb the targets (template molecule) and their structural analogs [14,15]. Compared with immunoassays based on antigen-antibody specific recognition, the MIPs have the advantages of low preparation cost, simple synthesis, reproducibility, and strong mechanical stability [16,17]. These features have promoted the broad application of MIPs in the fields of extraction, sensing, and medical diagnosis [18], [19], [20], [21]. Among the various strategies for preparing MIPs, free radical initiated polymerization is the most commonly used technology, which is divided into bulk polymerization, suspension polymerization, precipitation polymerization, and emulsion polymerization [22], [23], [24], [25]. Precipitation polymerization, in particular, can achieve uniform and spherical polymer particles by capturing newly formed oligomers and functional monomers during the reaction process [26]. This preparation process is simple and controllable, and can synthesize nanoscale MIP microspheres, making it one of the preferred methods for fabricating uniform-sized extraction and separation materials [27].

With the rapid development of quantum chemistry and computer science, computational simulations of chemical processes have to a certain extent replaced some applications that require specific experimental steps, and also provide a very important means for the target preparation and performance research of specific MIPs [28,29]. This computational-simulated molecular imprinting process not only fills the gap in research on the mechanism of molecular imprinting technology, but also improves the pertinence of the synthesis process, simplifies experimental steps, and effectively reduces labor and cost investment [30]. In current MIPs preparation research, computational simulation and molecular docking technology are mainly used to assist in the screening of specific functional monomers. It is highly recognized because the results from computational simulation results highly consistent with the results obtained during the actual experimental process [31].

This study utilized computational simulation and molecular docking techniques to assist in the preparation of MIPs having the ability to specifically recognize and separate CGA. By simulating and analyzing the molecular structures of template molecules and various functional monomers, as well as the complexes they form at different ratios, the optimal raw material ratio for preparing MIPs materials that specifically recognize CGA was determined. Subsequently, MIPs were prepared using a precipitation polymerization strategy, and further investigated their properties such as adsorption capacity, adsorption rate, and selectivity, further verifying the feasibility and accuracy of the computational molecular simulations. This study not only yielded MIP materials with the ability to specifically recognize and separate CGA but also provided valuable insights for the synthesis of molecularly imprinted materials through the application of computational simulation and molecular docking techniques.