目的 探究中药水提液中小分子药效物质膜滤过程的变化。方法 采用膜滤实验与分子动力学模拟相结合的研究方法，分析、预测小分子药效物质与中药水提液普遍存在的高分子物质之间的相互作用。首先配制小檗碱＋高分子混合模拟溶液，进行膜分离实验，以小檗碱透过率、高分子截留率以及两者的吸附率为指标，分析高分子物质的存在对小檗碱透过率的影响；再利用分子动力学模拟软件建立模拟体系，计算小檗碱与高分子物质之间的相互作用，以分析高分子物质对小檗碱传质过程的影响。结果 高分子物质与小檗碱混合后，小檗碱透过率显著降低；高分子物质蛋白质、淀粉、果胶与小檗碱之间的总相互作用能分别为-122.723 3、-83.613 0、-125.815 9 kJ/mol，其中，淀粉与小檗碱的相互作用能最小，蛋白质、果胶与小檗碱的相互作用能相差不大。结论 在膜分离过程中，高分子成分与小檗碱之间的相互作用是影响小檗碱传质过程的主要因素，相互作用的强弱导致小檗碱透过率大小的不同。

Objective To explore the effect of macromolecule on the mass transfer process of berberine during membrane separation. Methods The membrane filtration experiment combined with molecular dynamics simulation were used to analyse and predict the interaction between micromolecule effective substance and the macromolecule commonly existed in the water extract of Chinese material medica. Firstly, the mixed simulation solution of berberine and macromolecule was prepared to carry out the membrane separation experiment. The transmittance and adsorption rate of berberine, the rejection and adsorption rate of macromolecule was determined to analyse the effect of macromolecule on the transmittance of berberine in the membrane filtration process. Then, the molecular dynamics simulation software was used to establish simulation system to calculate the interaction between berberine and macromolecule, so as to analyse the effect of macromolecule on the mass transfer process of berberine. Results The permeability of berberine was significantly reduced after being mixed with the macromolecule. The total interaction energy between protein, starch, pectin and berberine was calculated as -122.723 3, -83.613 0, and -125.815 9 kJ/mol, respectively. The interaction energy between starch and berberine was minimum, and the interaction energy between protein and berberine was similar as that between pectin and berberine. Conclusion In membrane separation process, the interaction between the macromolecule and berberine is the main factor affecting the mass transfer process of berberine, and the strength of the interaction results in the difference in the permeability of berberine.

国家自然科学基金面上项目（81673610，81773919）；中国科学院咨询研究项目（2017-XZ-08）；江苏省科技厅重点研发计划——社会发展面上项目（BE2016754）；江苏省优势学科资助