基于多种组效模型组合的黄芪组效关系研究

Study on the Composition-activity Relationship of Astragali Radix Based on the Combination of Multiple Composition-activity Models

目的 基于多种组效模型组合的组效关系,辨识黄芪药材中潜在的活性成分群。方法 以甘肃黄芪与山西黄芪中可辨识的代谢物作为黄芪药材的化学成分组,以小鼠给予黄芪干预后血清中可被鉴定的内源性代谢物,经系统聚类后作为药效指标;对多种组效模型进行组合分析,并基于非参数回归方法来确定组效模型筛选的化学组分个数。结果 组合方法相比传统单一组效模型在均方根误差和分类准确率两种评价指标上表现较好;基于组效关系得出黄芪黄酮包括芒柄花素和毛蕊异黄酮葡萄糖苷以及黄芪皂苷Ⅱ能够保护细胞膜,促进能量代谢,这也恰好是黄芪实现“补气”功效的重要机制。如黄芪针对“肾病综合征”“、疲劳”“、慢性萎缩性胃炎”“、心力衰竭”等发挥“益气”作用均与调控能量代谢有关,且皂苷和黄酮类成分发挥重要作用。结论 本研究采用组合方法对黄芪的化学成分与药效的相关性进行分析,准确辨识了黄芪药材中潜在的活性成分群,为黄芪质量评价提供一定的选择依据,也为其他中药的药效成分的辨识提供方法参考。

Objective The potential active component groups in Astragali Radix were identified based on the combination of multiple composition-activity models. Methods The identifiable metabolites of Astragali Radix in Gansu and Shanxi were used as the chemical composition of Astragali Radix, the endogenous metabolites identified in the serum of mice after Astragali Radix intervention were used as pharmacodynamic indexes after systematic clustering;A combination method of multiple composition-activity models was carried out, and the nonparametric regression method was used to determine the number of screened chemical components in composition-activity model. Results Compared with the traditional single composition-activity model, the combination method has better performance in two evaluation indexes of root mean squared error and classification accuracy. Based on the composition-activity relationship, it is concluded that Astragali Radix flavonoids including formononetin, calycosin-7-glucoside and Astragaloside Ⅱ can protect cell membrane and promote energy metabolism, this is also an important mechanism for Astragali Radix to achieve the effect of "Tonifying Qi". For example, Astragali Radix plays the role of "Tonifying Qi" in "nephrotic syndrome", "fatigue", "chronic atrophic gastritis" and "heart failure", which are related to the regulation of energy metabolism, and Astragaloside and flavonoids play an important role. Conclusion In this study, the correlation between the chemical composition of Astragali Radix and its efficacy was analyzed by combination method, which accurately identifies the potential active components in Astragali Radix. It provides a certain selection basis for the quality evaluation of Astragali Radix, and also provides a method reference for the identification of pharmacodynamic components of other traditional Chinese medicine.