Exploring the Differences of Chemical Components of Citri Reticulatae Pericarpium Powder Decoction and Pieces Decoction Based on UHPLC-Q-Exactive Orbitrap MS/MS and Network Pharmacology

Taking Citri Reticulatae Pericarpium (CRP) as an example, it is proved that there are differences between the powder decoction and pieces decoction of traditional Chinese medicine (TCM). In this study, an ultra-high performance liquid chromatography quadrupole exactive orbitrap MS/MS (UHPLC-Q-Exactive Orbitrap MS/MS) method was established to characterize 80 chemical components of CRP. The content of components was compared based on extraction rate, alcohol solubility rate, and mass spectrum peak area. The result showed that the content in CRP powder decoction was generally higher than that in CRP pieces decoction. The principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) were used to distinguish between the two decoctions. In addition, cardiovascular diseases (CVDs) were used as a model to investigate whether the increased content of components has practical significance. Network pharmacology screened five core targets of CRP in CVDs. The results of molecular docking indicated that the binding energies were all ≤ −5.0 kcal/mol between effective compounds (M34, M57, M80, etc.) and key targets (Akt1, SRC, ESR1, EGFR, and PTGS2) with good affinity. These results provide an important reference for further development and use of CRP powder decoction.