Untargeted metabolite profiling: A comprehensive study using data analysis workflow in Salvia L. species (Lamiaceae)

Kharazian, Navaz; Dehkordi, Farzaneh Jafari; Lorigooini, Zahra

doi:10.1016/j.sajb.2023.12.019

Cited by 4 publications

(3 citation statements)

References 132 publications

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“…They were tentatively identified as eriodictyol 7-O-glucoside (21, m/z 449.10893) and naringenin 7-O-glucoside (27, m/z 433.11402), confirmed by product ions m/z 287 and m/z 271, respectively, after the loss of the glucoside moiety. These structures were reported before from other Salvia species [26] and several mint taxa. [29,36]…”

Section: Flavonoidssupporting

confidence: 84%

“…Other hydroxycinnamic acid derivatives were observed in cluster A or as self-looping nodes and represented as caffeic acid (8, m/z 179.03498) and its byproducts caffeoyl tartaric acid (caftaric acid) (6, m/z 311.04163) and caffeoyl malic acid (14, m/ z 295.04611), together with coumaroyl malic acid (16, m/z 279.05148), which were distributed in both populations (Table 3, Figure 2). It is worth noting that ferulic, caffeic, and coumaric acids, along with their glycosidic and malate derivatives, have been reported previously in some Salvia species, [25,26] but the detected malate substitutions are reported for the first time in S. lanigera now.…”

Section: Phenolic Acids and Derivativesmentioning

confidence: 67%

“…In several studies, phenolic acids were detected in various Salvia species based on different chromatographic analysis. [25][26][27] The negative MN manages to gather the related phenolic acids and their derivatives together as certain nodes of clusters A, B, and C, as well as one self-looping node encompassing 18 tentatively identified compounds (Table 3, Figure 2). Three hydroxybenzoic acids were scattered in cluster A and distributed in both violet-and white-flowered populations.…”

Section: Phenolic Acids and Derivativesmentioning

confidence: 99%

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Metabolomic Profiling and DNA‐Fingerprinting of Newly Recorded White‐Flowered Populations of Salvia lanigera Poir. in Egypt

Farid,

Marzouk,

Ivanova

et al. 2024

Chemistry & Biodiversity

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Salvia lanigera Poir. is a small herbaceous perennial species with violet flowers that grows in low‐altitude deserts, and sandy loam. During the collection of S. lanigera, unusual populations with white flowers were found. Therefore, the two populations (violet‐ and white‐flowered) were subjected to comparative investigations, including DNA fingerprinting, chemical composition, and biological evaluation. The two populations showed DNA variations, with 6.66% polymorphism in ISSR and 25% in SCoT markers. GC/MS and UHPLC/HRMS of aqueous methanol extracts, led to the tentative identification of 43 and 50 compounds in both populations. In addition, the structures of nine compounds, including four first‐reported compounds in the species, were confirmed by NMR. Furthermore, the total extracts exhibited weak radical scavenging activity against DPPH and a lower inhibitory effect towards acetylcholinesterase. In conclusion, the obtained data suggested that the white‐colored flower could be an additional important character record for the Egyptian S. lanigera.

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Section: Flavonoidssupporting

confidence: 84%

Section: Phenolic Acids and Derivativesmentioning

confidence: 67%

Section: Phenolic Acids and Derivativesmentioning

confidence: 99%

See 1 more Smart Citation

Metabolomic Profiling and DNA‐Fingerprinting of Newly Recorded White‐Flowered Populations of Salvia lanigera Poir. in Egypt

Farid,

Marzouk,

Ivanova

et al. 2024

Chemistry & Biodiversity

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Comparative Metabolite Profiling of Three Savannic Species of Banisteriopsis (Malpighiaceae) via UPLC‐MS/MS and Chemometric Tools

da Silva,

de Almeida,

Zeraik

2024

Chemistry & Biodiversity

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Banisteriopsis (Malpighiaceae) is an important genus of neotropical savannas with related biological and medicinal activities but under‐explored metabolomic profiles. We present a chemometric analysis for discriminating secondary metabolites of three species of Banisteriopsis (B. laevifolia, B. malifolia, and B. stellaris) leaves. Initially, each species was separately extracted with ethanol:water (4:1, v/v) and analysed by Ultra Performance Liquid Chromatography coupled with Mass Spectrometry (UPLC‐MS/MS). The chromatographic profiles were subjected to Global Natural Product Social (GNPS) and Partial Least Squares Discriminant Analysis (PLS‐DA). Eighty‐nine compounds (cosine ≥ 0.90) were annotated, including flavonoids, phenolics, and acids. The chemometric analysis (VIP Score) showed each species' relative concentration of the more relevant compounds. In addition, four compounds that discriminate the metabolomic profiles of B. laevifolia, B. malifolia, and B. stellaris were identified by PLS‐DA.

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Metabolomics‐based profiling of five Salvia L. (Lamiaceae) species using untargeted data analysis workflow

Kharazian,

Dehkordi,

Xiang

2024

Phytochemical Analysis

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IntroductionThe genus Salvia L., a member of the family Lamiaceae, is a keystone genus with a wide range of medicinal properties. It possesses a rich metabolite source that has long been used to treat different disorders.ObjectivesDue to a deficiency of untargeted metabolomic profiling in the genus Salvia, this work attempts to investigate a comprehensive mass spectral library matching, computational data annotations, exclusive biomarkers, specific chemotypes, intraspecific metabolite profile variation, and metabolite enrichment by a case study of five medicinal species of Salvia.Material and methodsAerial parts of each species were subjected to QTRAP liquid chromatography–tandem mass spectrometry (LC–MS/MS) analysis workflow based on untargeted metabolites. A comprehensive and multivariate analysis was acquired on the metabolite dataset utilizing MetaboAnalyst 6.0 and the Global Natural Products Social Molecular Networking (GNPS) Web Platform.ResultsThe untargeted approach empowered the identification of 117 metabolites by library matching and 92 nodes annotated by automated matching. A machine learning algorithm as substructural topic modeling, MS2LDA, was further implemented to explore the metabolite substructures, resulting in four Mass2Motifs. The automated library newly discovered a total of 23 metabolites. In addition, 87 verified biomarkers of library matching, 58 biomarkers of GNPS annotations, and 11 specific chemotypes were screened.ConclusionIntegrative spectral library matching and automated annotation by the GNPS platform provide comprehensive metabolite profiling through a workflow. In addition, QTRAP LC–MS/MS with multivariate analysis unveiled reliable information about inter and intraspecific levels of differentiation. The rigorous investigation of metabolite profiling presents a large‐scale overview and new insights for chemotaxonomy and pharmaceutical studies.

show abstract

Untargeted metabolite profiling: A comprehensive study using data analysis workflow in Salvia L. species (Lamiaceae)

Cited by 4 publications

References 132 publications

Metabolomic Profiling and DNA‐Fingerprinting of Newly Recorded White‐Flowered Populations of Salvia lanigera Poir. in Egypt

Metabolomic Profiling and DNA‐Fingerprinting of Newly Recorded White‐Flowered Populations of Salvia lanigera Poir. in Egypt

Comparative Metabolite Profiling of Three Savannic Species of Banisteriopsis (Malpighiaceae) via UPLC‐MS/MS and Chemometric Tools

Metabolomics‐based profiling of five Salvia L. (Lamiaceae) species using untargeted data analysis workflow

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