Rapid discovery and global characterization of chemical constituents and rats metabolites of Phellodendri amurensis cortex by ultra-performance liquid chromatography-electrospray ionization/quadrupole-time-of-flight mass spectrometry coupled with pattern recognition approach

Abstract

To discover and screen the constituents or metabolites absorbed into blood after oral administration of herbal medicines tends to be more and more difficult. In this work, an integrative pattern recognition approach of principal component analysis (PCA) and orthogonal partial least squared discriminant analysis (OPLS-DA) was successfully applied for rapid discovery of natural compounds from herbal medicines. A rapid, sensitive, and reliable ultra performance liquid chromatography coupled with electrospray ionization/quadrupole-time-of-flight mass spectrometry (UPLC-ESI-Q-TOF-MS) method with Masslynx™ software was established to characterize the chemical constituents and rats metabolites of Phellodendri amurensis cortex (Guan Huangbai, GHB). The analysis was performed on a Waters UPLC HSS T3 column (2.1 × 100 mm, 1.8 μm) using gradient elution system. A hyphenated electrospray ionization and quadrupole-time-of-flight analyzer was used for the determination of accurate mass of the protonated or deprotonated molecule and fragment ion in both negative and positive modes. A total of 46 peaks were obtained, 41 of which were tentatively characterized from GHB. In the S-plot of OPLS-DA, 24 interested ions (17 ions in positive mode and 6 ions in negative mode) were extracted, among them, 12 absorbed prototype components of GHB and 12 metabolites were identified in vivo. Major metabolic reactions of GHB were demethylation, methylation and glucuronidation. This is the first report on systematic analysis of chemical constituents and in vivo metabolites of GHB. It is concluded that UPLC-MS coupled with pattern recognition approach for the identification of herbal constituents in biological samples has been successfully developed. The method can also be applied to rapid discovery and global characterization of the constituents in rat serum after oral administration of other herbal medicines.

UPLC-Q-TOF-MS/MS fingerprinting for rapid identification of the chemical constituents of Ermiao Wan

“…Developing a rapid and reliable analytical method with high sensitivity for their iden-tication is crucial to enhancing quality control. [5][6][7] Liquid chromatography-mass spectrometry (LC-MS) has become a major tool that provides a signicant source of global constituent data. 4 Therefore, a robust and new method that is simple, efficient, sensitive, selective and costeffective must be developed to facilitate the identication of the constituents.…”

Screening the active compounds of Phellodendri Amurensis cortex for treating prostate cancer by high-throughput chinmedomics

“…It was widely applied in clinics for cancer, pneumonia, tuberculosis hepatocirrhosis, gout, dysentery, eczema, conjunctivitis, osteoarthritic cartilage, and so on1516. The main chemical components of PAC are: alkaloids, limonin, flavones, terpenes, sterols, phenolic acid, and others, such as berberine, tetrahydroberberine, phellodendrine, magnoflorine, jatrorrhizine, palmatine, obacunone, limonin, obacunonic, hyperin, phellozid, β-sitosterol, and dictamnoilde17181920. Recent research shows that, PAC has a therapeutic effect in prostate cancer, but the previous research focused on the chemical composition analysis and pharmacodynamicals, this work addresses the active components and action mechanism of PAC against prostate cancer212223242526.…”

An untargeted metabolomics-driven approach based on LC–TOF/MS and LC–MS/MS for the screening of xenobiotics and metabolites of Zhi-Zi-Da-Huang decoction in rat plasma

“…The conventional method of searching manually and intuitionally the differences between the control and treated group chromatograms may lose artificially some components, especially some metabolites in vivo [9]. Therefore, an unbiased and robust discrimination method should be developed to enhance the efficiency of analytical processes in xenobiotic metabolism research.…”