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Systematically Characterizing Chemical Profile and Potential Mechanisms of Qingre Lidan Decoction Acting on Cholelithiasis by Integrating UHPLC-QTOF-MS and Network Target Analysis - PubMed

  • ️Tue Jan 01 2019

Systematically Characterizing Chemical Profile and Potential Mechanisms of Qingre Lidan Decoction Acting on Cholelithiasis by Integrating UHPLC-QTOF-MS and Network Target Analysis

Peng Huang et al. Evid Based Complement Alternat Med. 2019.

Abstract

Qingre Lidan Decoction (QRLDD), a classic precompounded prescription, is widely used as an effective treatment for cholelithiasis clinically. However, its chemical profile and mechanism have not been characterized and elucidated. In the present study, a rapid, sensitive, and reliable ultraperformance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry method was established for comprehensively identifying the major constituents in QRLDD. Furthermore, a network pharmacology strategy based on the chemical profile was applied to clarify the synergetic mechanism. A total of 72 compounds containing flavonoids, terpenes, phenolic acid, anthraquinones, phenethylalchohol glycosides, and other miscellaneous compounds were identified, respectively. 410 disease genes, 432 compound targets, and 71 related pathways based on cholelithiasis-related and compound-related targets databases as well as related pathways predicted by the Kyoto Encyclopedia of Genes and Genomes database were achieved. Among these pathways and genes, pathway in cancer and MAPK signaling pathway may play an important role in the development of cholelithiasis. EGFR may be a crucial target in the conversion of gallstones to gallbladder carcinoma. Regulation of PRKCB/RAF1/MAP2K1/MAPK1 is associated with cell proliferation and differentiation. Thus, the fingerprint coupled with network pharmacology analysis could contribute to simplifying the complex system and providing directions for further research of QRLDD.

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Figures

Figure 1
Figure 1

Schematic diagram of present study.

Figure 2
Figure 2

Representative base peak chromatogram (BPC) of QRLDD in the positive and negative ions mode, respectively. See Table 1 for the peak numbers, and see Section 2.3 Chromatography and MS conditions for UHPLC-QTOF-MS conditions.

Figure 3
Figure 3

QTOF-ESI-MS/MS spectra and proposed fragmentation pathways of neohesperidin (a), baicalein (b), rutin (c), geniposide (d), jasminoside B (f), chlorogenic acid (g), emodin (h), and acteoside (i) in negative ion mode and dehydrocostuslactone (e) in positive ion mode.

Figure 4
Figure 4

Cholelithiasis-related targets PPI network (confidence score >0.95).

Figure 5
Figure 5

Herb-compound-compound target network of QRLDD (blue circle represents compound targets, cyan diamond represents for compound, and green hexagon represents herb; node size represents the degree).

Figure 6
Figure 6

Degree of top 20 compound targets.

Figure 7
Figure 7

Illustration of relations among chemical constituent targets and involved pathways of QRLDD (green circle represents compound target, blue triangle represents pathway, green hexagon represents herb, and purple hexagon represents pathway. Node size represents the degree).

Figure 8
Figure 8

Mechanism of key targets screened by network in the formation of cholelithiasis.

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