Li Shizhe, Liu Shu, Liu Zhiqiang, Pi Zifeng, Song Fenrui, Jin Yongri
College of Chemistry, Jilin University, Changchun 130012, China.
National Center of Mass Spectrometry in Changchun & Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry & Chemical Biology Laboratory, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
J Chromatogr B Analyt Technol Biomed Life Sci. 2018 May 15;1085:42-53. doi: 10.1016/j.jchromb.2018.03.046. Epub 2018 Apr 3.
Fufang-Xialian-Capsule (FXL) is a traditional Chinese medicine (TCM) formula which was utilized to treat chronic atrophic gastritis. Despite the chemical constituents have been clarifying by our previous studies, but the metabolism of FXL after oral was still unclear. In order to clarify the mechanism of these absorbed components, a target-group-change (TGC) strategy was utilized to analysis the collected data. This strategy include five steps: (1) acquired the mass spectra data and tandem mass spectra data simultaneously; (2) confirmed the prototype absorbed into blood and the tandem mass behavior of prototype; (3) clarified the potential group change of prototypes after metabolism by Metabolynx XS software; (4) confirmed the target group change acquired by compare the tandem mass behavior of metabolites with their prototypes; (5) inferred the position of group change occurred and metabolic pathways of each prototypes. Based on the TGC strategy, the structure of metabolites and the metabolic pathways of FXL were confirmed. The main group change behaviors on the prototypes after metabolism include demethylation, methylation, hydroxylation and glucuronide conjugation. As the results, there were 33 metabolites transformed from 11 prototypes confirmed, these 11 prototypes include 4 flavones, 5 alkaloids and 2 ginsenosides. All the metabolites could be identified or tentatively characterized according to the structure of metabolites and previous reports.
复方夏连胶囊（FXL）是一种用于治疗慢性萎缩性胃炎的中药配方。尽管我们之前的研究已经明确了其化学成分，但FXL口服后的代谢情况仍不清楚。为了阐明这些吸收成分的作用机制，采用了目标基团变化（TGC）策略来分析所收集的数据。该策略包括五个步骤：（1）同时获取质谱数据和串联质谱数据；（2）确认原型成分吸收入血情况及其串联质谱行为；（3）通过Metabolynx XS软件阐明原型成分代谢后的潜在基团变化；（4）通过比较代谢产物与其原型的串联质谱行为来确认获得的目标基团变化；（5）推断基团变化发生的位置以及各原型成分的代谢途径。基于TGC策略，确定了FXL的代谢产物结构和代谢途径。代谢后原型成分的主要基团变化行为包括去甲基化、甲基化、羟基化和葡萄糖醛酸结合。结果表明，从11种原型成分中确认了33种代谢产物，这11种原型成分包括4种黄酮类、5种生物碱类和2种人参皂苷类。根据代谢产物的结构和先前的报道，所有代谢产物均可被鉴定或初步表征。
