RationalPogejiuxin decoction (PGJXD) is one of the most important formulas for the treatment of heart failure. However, there is a great lack of research on the material basis of this formula, especially research on its compatibility laws, which restricts its clinical use. Studying the complete ingredients and compatibility rules of PGJXD has great significance for guiding clinical medication.MethodsThe entire formula, the major single herbs, the drug pairs and the disassembled formula were analyzed by ultrahigh‐performance liquid chromatography with quadrupole time‐of‐flight mass spectrometry (UHPLC/QTOFMS/MS), matching the chemical composition database and global natural product social molecular networking to explain the chemical composition as well as the combination pattern of PGJXD.ResultsA total of 1048 chemical constituents were fully analyzed from the major single herbs, the drug pairs and the disassembled formula and 188 chemical constituents, including 13 potential novel compounds, were firstly identified from the whole formula. We found that the chemical compositions were reduced after the single herbs were matched to the other herbs, especially the significant reduction of highly toxic diester alkaloids after compatibility, indicating that the medicines of PGJXD were interdependent and controlled by each other.ConclusionThis study innovatively researches and compares the compositional differences between the entire formula of PGJXD, the single, paired and separated formulas, greatly extending our understanding of the chemical substance basis of these compounds, and preliminarily explores the compatibility laws of PGJXD, providing some theoretical guidance for clinical medication.

中文翻译：

---

基于超高效液相色谱-四极杆飞行时间质谱分析破格救心汤全成分及处方模式的初步研究

破格救心汤（PGJXD）是治疗心力衰竭的重要方剂之一。但对该方的物质基础的研究十分缺乏，尤其是其配伍规律的研究，限制了其临床使用。研究PGJXD的完整成分及配伍规律对于指导临床用药具有重要意义。方法采用超高效液相色谱-四极杆飞行时间质谱技术对全方、主要单味药、药对及拆方进行分析。 （UHPLC/QTOFMS/MS），匹配化学成分数据库和全球天然产物社交分子网络，解释PGJXD的化学成分以及组合模式。结果对主要单味药材中的1048种化学成分进行了全面分析。首次从整个配方中鉴定出药物对和拆解式，并首次鉴定出188种化学成分，其中包括13种潜在的新化合物。我们发现单味药与其他药配伍后化学成分有所减少，特别是配伍后剧毒二酯类生物碱显着减少，说明PGJXD药物之间是相互依存、相互制约的。比较了PGJXD全方、单方、配对、分离方的组成差异，极大地拓展了我们对这些化合物的化学物质基础的认识，初步探讨了PGJXD的配伍规律，为临床用药提供一定的理论指导。