Rapid identification of chemical composition and metabolites of Pingxiao Capsule<i>in vivo</i>using molecular networking and untargeted data‐dependent tandem mass spectrometry

Dong, Wang; Fu, Zhifei; Xing, Yanchao; Tan, Yongjun; Han, Lifeng; Yu, Haiyang; Wang, Tao

doi:10.1002/bmc.4882

Cited by 11 publications

(7 citation statements)

References 37 publications

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“…The combination of these annotation tools accelerates the process of identification of the phytochemicals. This approach has been shown to succeed in the identification of phytochemicals in a number of studies including fully clarifying the chemical constituents of a herbal medicine in China, the Pingxiao capsule (PXC) [ 21 ]. The processes for annotation and identification of the phytochemicals in E. indica methanolic extract through the mentioned platforms are discussed in detail below.…”

Section: Resultsmentioning

confidence: 99%

“…All the detected phyt chemicals were screened against the prepared library using MZmine 2.53, Compound D coverer 3.0, GNPS, and SIRIUS platforms; this enabled comparison of the mass erro (ppm) and isotopic patterns of the phytochemicals in the library with the observed ma spectra and ranking of the probable identity of the phytochemicals based on match sco The combination of these annotation tools accelerates the process of identification of t phytochemicals. This approach has been shown to succeed in the identification of phyt chemicals in a number of studies including fully clarifying the chemical constituents o herbal medicine in China, the Pingxiao capsule (PXC) [21]. The processes for annotati and identification of the phytochemicals in E. indica methanolic extract through the me tioned platforms are discussed in detail below.…”

Section: Tandem Lcms Analysis For Phytochemicals Annotation and Ident...mentioning

confidence: 99%

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Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach

et al. 2023

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Eleusine indica (L.) Gaertn is a perennial herb belonging to the Poaceae family. As the only species of Eleusine found abundantly in Malaysia, it is locally known as “rumput sambau” and has been traditionally used to treat various ailments including pain relief from vaginal bleeding, hastening the placenta delivery after childbirth, asthma, hemorrhoids, urinary infection, fever, and as a tonic for flu-related symptoms. A diverse array of biological activities have been reported for the plant, such as antimicrobial, cytotoxic, anticonvulsant, anti-inflammatory, analgesic, antipyretic, and hepatoprotective action. Despite many reports on its traditional uses and biological activities, limited chemical databases are available for the plant. Thus, the aims of this study were to annotate and identify the phytochemical constituents in the methanolic extract of E. indica through tandem LCMS-based analysis techniques using MZmine, GNPS, Compound Discoverer, and SIRIUS platforms. This technique managed to identify a total of 65 phytochemicals in the extract, comprising primary and secondary metabolites, and was verified by the isolation of one of the identified phytochemicals. The structural elucidation mainly using 1D and 2D NMR as well as comparison with values in the literature confirms the isolated phytochemical to be a 3-OH anomer of loliolide, a benzofuran-type of compound, which consequently increases the level of confidence in the applied technique. The research describes a useful method for the fast and simultaneous identification of phytochemicals in E. indica, contributing to the study of the chemical properties of the genus and family.

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Section: Resultsmentioning

confidence: 99%

Section: Tandem Lcms Analysis For Phytochemicals Annotation and Ident...mentioning

confidence: 99%

Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach

et al. 2023

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“…First, the discovery and identification of steroidal alkaloids in fruits mainly used Xcalibur 2.2 software (Thermo Fisher) and molecular network methods. The molecular network file was generated using the Global Natural Products Social Molecular Networking (http://gnps.ucsd.edu) platform [24] on the basis of an mzXML file that was converted from ProteoWizard software (Los Angeles, CA, USA). The precursor ion mass tolerance was set to 2.0 Da and an MS/MS fragment ion tolerance of 0.5 Da.…”

Section: Data Processing and Statistical Analysismentioning

confidence: 99%

Analysis of steroidal glycoalkaloids and their metabolites in Solanum nigrum fruits based on liquid chromatography‐tandem mass spectrometry and molecular networking

Zhao

Yan

Huang

et al. 2023

J of Separation Science

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Solanum nigrum fruit is like a treasure house for anticancer drugs because of its steroidal alkaloids. However, the clinical treatment of cancer mainly uses immature fruits, which can cause a toxic reaction if eaten directly, while mature fruits are eaten as fruit. In order to clarify the reasons for the differences in pharmacodynamics and toxicity between them, we studied the composition and metabolism of steroidal alkaloids in fruits of different maturities based on liquid chromatography‐tandem mass spectrometry and molecular networking. As a result, 114 steroidal glycoalkaloids were identified. During fruit ripening, the aglycones of steroidal alkaloids mainly undergo hydroxylation and carboxylation, and the sugar side chains mainly undergo acylation and glycosylation reactions. Furthermore, 219 steroidal alkaloids were identified in a metabolism experiment in rats. Metabolic processes include deglycosylation, redox, sulfuric acid binding, acetyl binding, and glucuronic acid‐binding. Steroidal alkaloids in mature fruits have high molecular weight and polarity, which are difficult to absorb, and most of them are excreted through feces and urine, which may be the reason for their poor efficacy. This study lays a foundation for research on the biosynthesis of steroidal alkaloids and provides potential candidates for the discovery of new steroidal alkaloid anticancer drugs.

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“…The PX formula is an improved formula to protect against blood stasis, tubercles, and tumors by a Chinese physician, Jia Kun on the basis of “Xiaoshi-Fanshi-San” in Jin Gui Yao Lue (written by Zhang Zhong Jing, a Chinese pharmacologist of the Eastern Han dynasty) composed of alunite and nitre to treat liver and gall disorders. Its chemical compositions and metabolites in rats have been identified by untargeted data-dependent tandem mass spectrometry [ 7 ], and its efficacy against liver cancer and CRC has been investigated in the clinic [ 8 , 9 ]. However, these studies are limited in subjects and unknown pharmacological mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Pharmacological Mechanism of Pingxiao Formula against Colorectal Cancer

Wang

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Colorectal cancer (CRC) is the most common cancer worldwide and develops due to a broad range of causative factors. Pingxiao (PX) formula and Xihuang (XH) formula are two commonly used drugs to treat CRC, especially as an alternative therapy for those patients who could not suffer surgery, chemotherapy, or immunotherapy, namely, elder or advanced CRC patients. However, the pertinent pharmacological mechanisms are still elusive. The investigation was designed to explain the pharmacological mechanisms of the PX formula. A murine model of CRC was established by injecting CT26.WT cells into the caecum of 4-week-old male Balb/c mice, following PX or XH treatment for 30 days. Network pharmacology analysis combined with weighted gene coexpression network analysis (WGCNA) predicted the pharmacological mechanisms and therapeutic value. High-throughput 16S rRNA sequencing determined the alterations in the gut microbiota communities. Western blotting, immunofluorescence, and flow cytometry examined the influence of PX on the tumor microenvironment (TME). Injection of CT26.WT-induced CRC in Balb/c mice was markedly attenuated by PX treatment. Compared with XH administration, PX exhibited a stronger antitumor effect, such as smaller tumor volume, lower interleukin 17 (IL-17), IL-6 and tumor necrosis factor-alpha (TNFα) serum levels, and higher interferon-gamma (IFN-γ) concentration. Network pharmacology analysis demonstrated that both PX and XH targets were enriched in cancers and inflammatory responses. RNA sequencing confirmed that PX treatment induced cancer cell apoptosis and inhibited inflammatory reactions within the tumor. Moreover, the PX formula considerably restored homeostasis of the gut microbiota, which was not observed in the XH group. PX targets, those associated with the survival probability of CRC patients, correlated with macrophage (Mφ) infiltration, which presented an independent risk factor for the CRC outcome. PX treatment promoted the transition of alternatively activated Mφs (M2 Mφs) to classically activated Mφs (M1 Mφs). Moreover, the peritoneal Mφs from the PX group inhibited the migration of CW26.WT cells, as evidenced by the wound healing experiment and transwell assay, which was consistent with the decreased expression of the vascular endothelial growth factor (VEGF). Furthermore, the coculturing system confirmed that PX-treated Mφs suppressed colorectal tumor-derived organoid proliferation. PX formula exhibits a potential antitumor effect against CRC by suppressing the colonization of pathological microorganisms, reshaping Mφ effector functions and hence inhibiting cancer cell proliferation.

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Rapid identification of chemical composition and metabolites of Pingxiao Capsulein vivousing molecular networking and untargeted data‐dependent tandem mass spectrometry

Cited by 11 publications

References 37 publications

Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach

Annotation and Identification of Phytochemicals from Eleusine indica Using High-Performance Liquid Chromatography Tandem Mass Spectrometry: Databases-Driven Approach

Analysis of steroidal glycoalkaloids and their metabolites in Solanum nigrum fruits based on liquid chromatography‐tandem mass spectrometry and molecular networking

Pharmacological Mechanism of Pingxiao Formula against Colorectal Cancer

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