Dataset Information

Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation.

ABSTRACT: An integrative strategy of UHPLC/IM-QTOF-MS analysis, MS/MS molecular networking (MN), in-house library search, and a collision cross-section (CCS) simulation and comparison was developed for the rapid characterization of the chemical constituents in Chebulae Fructus (CF). A total of 122 Constituents were identified, and most were phenolcarboxylic and tannic compounds. Subsequently, 1,3,6-tri-O-galloyl-β-d-glucose, terflavin A, 1,2,6-tri-O-galloyl-β-d-glucose, punicalagin B, chebulinic acid, chebulagic acid, 1,2,3,4,6-penta-O-galloyl-β-d-glucose, and chebulic acid, among the 23 common constituents of CF, were screened out by UPLC-PDA fingerprinting and multivariate statistical analyses (HCA, PCA, and OPLS-DA). Then, Pearson's correlation analysis and a grey relational analysis were performed for the spectrum-effect correlation between the UPLC fingerprints and the antioxidant capacity of CF, which was finally validated by an UPLC-DPPH^• analysis for the main antioxidant constituents. Our study provides a global identification of CF constituents and contributes to the quality control and development of functional foods and preparations dedicated to CF.

SUBMITTER: Wang X

PROVIDER: S-EPMC10741031 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature

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Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation.

Wang Xiangdong X Xu Jian J Zhang Li-Hua LH Yang Wenzhi W Yu Huijuan H Zhang Min M Wang Yuefei Y Wu Hong-Hua HH

Antioxidants (Basel, Switzerland) 20231208 12

An integrative strategy of UHPLC/IM-QTOF-MS analysis, MS/MS molecular networking (MN), in-house library search, and a collision cross-section (CCS) simulation and comparison was developed for the rapid characterization of the chemical constituents in Chebulae Fructus (CF). A total of 122 Constituents were identified, and most were phenolcarboxylic and tannic compounds. Subsequently, 1,3,6-tri-O-galloyl-β-d-glucose, terflavin A, 1,2,6-tri-O-galloyl-β-d-glucose, punical ...[more]

PMID: 38136213

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Project description:BackgroundShuang Huang Lian (SHL) is a traditional Chinese medicine (TCM) formula made from Lonicerae Japonicae Flos, Forsythiae Fructus, and Scutellariae Radix. Despite the widespread use of SHL in clinical practice for treating upper respiratory tract infections (URTIs), the complete component fingerprint and the pharmacologically active components in the SHL formula remain unclear. The objective of this study was to develop an untargeted metabolomics method for component identification, quantitation, pattern recognition, and cross-comparison of various SHL preparation forms (i.e., granule, oral liquid, and tablet).MethodsUltra-high-performance liquid chromatography and quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS) together with bioinformatics were used for chemical profiling, identification, and quantitation of SHL. Multivariate data analyses such as principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) were performed to assess the correlations among the three SHL preparation forms and the reproducibility of the technical and biological replicates.ResultsA UHPLC-QTOF-MS/MS-based untargeted metabolomics method was developed and applied to analyze three SHL preparation forms, consisting of 178 to 216 molecular features. Among the 95 common molecular features from the three SHL preparation forms, quantitative analysis was performed using a single exogenous reference internal standard. Forty-seven of the 95 common molecular features have been identified using various databases. Among the 47 common components, there were 17 flavonoids, 7 oligopeptides, 5 terpenoids, 2 glycosides, 2 cyclohexanecarboxylic acids, 2 spiro compounds, 2 lipids, 2 glycosylglycerol derivatives, and 8 various compounds such as alkyl caffeate ester, aromatic ketone, benzaldehyde, benzodioxole, benzofuran, chalcone, hydroxycoumarin, and purine nucleoside. Five of the 47 common components were designated by the Chinese Pharmacopoeia as the quality markers of medicinal plants of SHL, and 15 were previously reported to have pharmacological activities. Distinct patterns of the three SHL preparation forms were observed in the PCA and PLS-DA plots.ConclusionsThe developed method is reliable and reproducible, which is useful for the profiling, component identification, quantitation, quality assessment of various SHL preparation forms and may apply to the analysis of other TCM formulas.

Project description:Due to the emergence of drug-resistant microorganisms, the search for broad-spectrum antimicrobial compounds has become extremely crucial. Natural sources like plants and soils have been explored for diverse metabolites with antimicrobial properties. This study aimed to identify microorganisms from agricultural soils exhibiting antimicrobial effects against known human pathogens, and to highlight the chemical space of the responsible compounds through the computational metabolomics-based bioprospecting approach. Herein, bacteria were extracted from soil samples and their antimicrobial potential was measured via the agar well diffusion method. Methanolic extracts from the active bacteria were analyzed using the liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) technique, and the subsequent data was further analyzed through molecular networking approach which aided in identification of potential anti-microbial compounds. Furthermore, 16S rRNA gene sequencing enabled identification of the active bacterial isolates, where isolate 1 and 2 were identified as strains of Bacillus pumilus, whilst isolate 3 was found to be Bacillus subtilis. Interestingly, isolate 3 (Bacillus subtilis) displayed wide-ranging antimicrobial activity against the tested human pathogens. Molecular networking revealed the presence of Diketopiperazine compounds such as cyclo (D-Pro-D-Leu), cyclo (L-Tyr-L-Pro), cyclo (L-Pro-D-Phe), and cyclo (L-Pro-L-Val), alongside Surfactin C, Surfactin B, Pumilacidin E, and Isarrin D in the Bacillus strains as the main anti-microbial compounds. The application of the molecular networking approach represents an innovation in the field of bio-guided bioprospection of microorganisms and has proved to be an effective and feasible towards unearthing potent antimicrobial compounds. Additionally, the (computational metabolomics-based) approach accelerates the discovery of bioactive compounds and isolation of strains which offer a promising avenue for discovering new clinical antimicrobials. Finally, soil microbial flora could serve an alternative source of anti-microbial compounds which can assist in the fight against emergence of multi-drug resistance bacterial pathogens.

Dataset Information

Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation.

Publications

Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation.

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