目的 基于体外代谢模型对鱼腥草Houttuynia cordata挥发油代谢产物通用客体“印迹模板”进行研究。方法 自制鱼腥草注射液（Houttuyniae Injection，HI），将其在大鼠肝微粒（RLM）中进行孵育，于不同时间点采集样本，进行GC-MS测定；计算所有代谢产物的分子连接性指数（MCI），并从中筛选出代谢产物的共有成分和非共有成分，总结其结构特点，运用夹角余弦法计算相似度；将所有代谢成分进行归类。结果 共得到鱼腥草挥发油代谢产物62个，其中共有成分6个，分别是十四烷、植烷、正癸酸、己酸、乙酸异龙脑酯和正己醇，除乙酸异龙脑酯外，MCI与总体代谢产物相似度较高（0.914～0.964）。将非共有成分归类得到6个成分群，其平均MCI与总代谢产物MCI的相似度均较高（0.939～0.999），然而各个成分群之间的平均MCI相似度差异显著。结论 以超分子“印迹模板”为理论指导，为鱼腥草挥发油代谢产物进行了归类。采用分子连接性指数和夹角余弦法，表征了鱼腥草挥发油代谢通用客体“印迹模板”。

Objective To study general object “imprinted template” of volatile oil metabolites of Houttuynia cordata based on in vitro metabolic model. Methods Houttuyniae Injection was incubated in rat liver microparticle (RLM). The samples were collected at different time points for GC-MS determination. The molecular connectivity index (MCI) of all metabolites was calculated. The common and non-common components of metabolites were selected, and the structural characteristics were summarized. The similarity was calculated by angle cosine method, and all metabolic components were classified. Results A total of 62 metabolites of volatile oil from H. cordata were obtained, including six components: tetradecane, n-decanoic acid, hexanoic acid, 2,6,10,14-tetramethylhexadecane, D,L-isobornyl acetate, and 1-hexanol. Except D,L-isobornyl acetate, MCI have high similarity with the total metabolites (0.914-0.964). The non-common components were classified into six component groups, and the average MCI was highly similar to the total metabolite MCI (0.939-0.999). However, the average MCI similarity between each component group was significantly different. Conclusion Under the theoretical guidance of supramolecular “imprinting template”, the metabolites of volatile oil of H. cordata were classified. The molecular connectivity index and angle cosine method were used to characterize the general guest “imprinted template” of volatile oil metabolism of H. cordata.

R283.6

国家自然科学基金资助项目（81573691）；国家自然科学基金资助项目（81874507）；国家自然科学基金青年项目（81803729）；湖南省教育厅优秀青年项目（20B438）；湖南省自然科学基金青年项目（2019JJ50430）