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Metabolites
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Progress in Metabolomic Analysis in Medicinal Plants
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Progress in Metabolomic Analysis in Medicinal Plants

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Plant Metabolism".

Deadline for manuscript submissions: closed (16 February 2024) | Viewed by 6887

Special Issue Editors

Prof. Dr. Mona Mohamed Marzouk

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Guest Editor
Department of Phytochemistry and Plant Systematics, National Research Centre, Dokki, Giza, Egypt
Interests: medicinal plants; metabolomics; phenolics; chemosystematics
Dr. Nesrine Mahmoud Hegazi

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Guest Editor
Department of Phytochemistry and Plant Systematics, National Research Centre, Dokki, Giza, Egypt
Interests: phytochemistry; molecular networking
Dr. Mai Mohamed Farid Kotob

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Guest Editor
Department of Phytochemistry and Plant Systematics, National Research Centre, Dokki, Giza, Egypt
Interests: phytochemistry; metabolomics; tissue cultures

Special Issue Information

Dear Colleagues,

Medicinal plants have been discovered and used in traditional medical procedures. Plants produce hundreds of phytochemicals, plant-derived natural products, for use in various environmental and biological purposes. They also comprise more than a third of the approved drugs in the market. Eventually, the origination of drugs from phytochemicals declined to owe the redundancy of the identified compounds, together with the high cost of isolation, purification, and structure elucidation. To overcome these limitations, metabolomics was introduced as a modern technique for the holistic analysis of these phytochemicals.

Progress in mass-spectrometry-based platforms such as GC-MS and HRLC-MS helped in the rapid separation and identification of several major and minor metabolites. Such analysis can be a valuable tool for recognizing prospective bioactive molecules from medicinal plants and the speedy determination of their abundance in different plant parts.

Since many wild medicinal plants face a high risk of extinction due to climate change, more efforts are required to investigate metabolites of other related species that are available from the same genus or family to search for alternative sources of the same active compounds found in these rare and endangered medicinal species.

Molecular networking, also known as spectral similarity networks, is a computational tool for the organization of tandem mass spectrometry data that unveil the hidden connections of the chemical space within. Recently, it has benefited chemists in many research disciplines, especially natural product drug discoveries and metabolomics studies.

In the current Special Issue, entitled “Progress in Metabolomic Analysis in Medicinal Plants”, we welcome authors to submit original manuscripts that use metabolomics approaches, either alone or in conjunction with other bioinformatic strategies, to answer one or more of the following study objectives, related to the metabolomics of medicinal plants:

  • Dereplication of metabolites via GC-MS and LC-MS analysis
  • Metabolic investigation of available botanical taxa related to the known medicinal species that could be contained within the same bioactive constituents
  • Metabolomic comparison of different plant organs and/or the whole plant from different locali-ties
  • Molecular network-guided cataloging of the plant metabolome
  • Metabolites’ computational in silico studies

Prof. Dr. Mona Mohamed Marzouk
Dr. Nesrine Mahmoud Hegazi
Dr. Mai Mohamed Farid Kotob
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metabolites is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • natural products
  • secondary metabolites
  • metabolomic pathway
  • GC/MS, LC-MS/MS
  • drug discovery
  • molecular networking
  • forthcoming medicinal plant

Published Papers (5 papers)

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24 pages, 1958 KiB  
Article
Comparative Metabolomics of Ligulate and Tubular Flowers of Two Cultivars of Calendula officinalis L.
by Vladimir Ossipov, Firdaus Khazieva, Dmitry Baleev, Juha-Pekka Salminen and Nikolay Sidelnikov
Metabolites 2024, 14(3), 140; https://doi.org/10.3390/metabo14030140 - 26 Feb 2024
Viewed by 974
Abstract
Calendula officinalis L. is a well-known plant widely used in traditional medicine due to the presence of various biologically active compounds. The main raw material for the production of medicinal preparations is the inflorescence, which consists of ligulate and tubular flowers. However, the [...] Read more.
Calendula officinalis L. is a well-known plant widely used in traditional medicine due to the presence of various biologically active compounds. The main raw material for the production of medicinal preparations is the inflorescence, which consists of ligulate and tubular flowers. However, the characteristics of the metabolome of these flowers are not fully understood. This study identified and compared the levels of major metabolites in the ligulate and tubular flowers of two C. officinalis cultivars, ‘Golden Sea’ (GS) and ‘Paradise Garden’ (PG). The metabolome was analysed using ultra-performance liquid chromatography with photodiode array detection and a Q Exactive Orbitrap high-resolution mass spectrometer. It was found that the tubular flowers of both PG and GS cultivars had higher levels of lipids, phenolamides and caffeoylquinic acids and lower levels of triterpenoid glycosides than the ligulate flowers. It was also shown that the inflorescences of the GS, which had a 35% higher proportion of tubular flowers, contained 30% more phenolic compounds and 50% more lipids than the PG. Thus, the results obtained extend our understanding of the features in the metabolomes of ligulate and tubular flowers and suggest that the quality of inflorescences of C. officinalis cultivars, as a source of medicinal preparations, is strongly influenced by the proportion of ligulate and tubular flowers. Full article
(This article belongs to the Special Issue Progress in Metabolomic Analysis in Medicinal Plants)
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27 pages, 7124 KiB  
Article
Longitudinal Distribution Map of the Active Components and Endophytic Fungi in Angelica sinensis (Oliv.) Diels Root and Their Potential Correlations
by Ying Sun, Rong Guo, Yuting Geng, Hushan Shang, Xiaopeng Guo, Yue Wu, Yonggang Wang, Li Li, Xuee Li, Shengli Zhang, Ning Xu and Xueyan Li
Metabolites 2024, 14(1), 48; https://doi.org/10.3390/metabo14010048 - 12 Jan 2024
Viewed by 946
Abstract
The three distinct medicinal parts of Angelica sinensis (Oliv.) Diels (Ang) roots are the head, body, and tail (ARH, ARB, and ART, respectively). How endophytic fungi shape the differences in metabolic components among these parts remains unclear. We quantified the distribution of active [...] Read more.
The three distinct medicinal parts of Angelica sinensis (Oliv.) Diels (Ang) roots are the head, body, and tail (ARH, ARB, and ART, respectively). How endophytic fungi shape the differences in metabolic components among these parts remains unclear. We quantified the distribution of active components and endophytic fungi along the ARH, ARB, and ART and their relationships. Based on the metabolic components and their abundances detected via non-target metabolism, the different medicinal parts were distinguishable. The largest number of dominant metabolic components was present in ART. The difference between ART and ARH was the greatest, and ARB was in a transitional state. The dominant active molecules in ART highlight their effects in haemodynamics improvement, antibacterial, anti-inflammatory, and hormone regulation, while ARH and ARB indicated more haemostasis, blood enrichment, neuromodulation, neuroprotection and tranquilisation, hepatoprotection, and antitumour activities than that of ART. The ARHs, ARBs, and ARTs can also be distinguished from each other based on the endophytic fungi at the microbiome level. The most dominant endophytic fungi were distributed in ART; the differences between ART and ARH were the largest, and ARB was in a transition state, which is consistent with the metabolite distributions. Structural equation modelling showed that the endophytic fungi were highly indicative of the metabolic components. Correlation analysis further identified the endophytic fungi significantly positively correlated with important active components, including Condenascus tortuosus, Sodiomyces alcalophilus, and Pleotrichocladium opacum. The bidirectional multivariate interactions between endophytic fungi and the metabolic components shape their spatial variations along the longitudinal direction in the Ang root. Full article
(This article belongs to the Special Issue Progress in Metabolomic Analysis in Medicinal Plants)
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14 pages, 1001 KiB  
Article
LC-MS and NMR Based Plant Metabolomics: A Comprehensive Phytochemical Investigation of Symphytum anatolicum
by Hilal Kılınc, Gilda D’Urso, Annunziata Paolillo, Ozgen Alankus, Sonia Piacente and Milena Masullo
Metabolites 2023, 13(10), 1051; https://doi.org/10.3390/metabo13101051 - 04 Oct 2023
Cited by 1 | Viewed by 1358
Abstract
The application of metabolomics to the study of plants is growing because of the current development of analytical techniques. The most commonly used analytical technology driving plant metabolomics studies is Mass Spectrometry (MS) coupled to liquid chromatography (LC). In recent years, Nuclear Magnetic [...] Read more.
The application of metabolomics to the study of plants is growing because of the current development of analytical techniques. The most commonly used analytical technology driving plant metabolomics studies is Mass Spectrometry (MS) coupled to liquid chromatography (LC). In recent years, Nuclear Magnetic Resonance (NMR) spectroscopy, not requiring a previous chromatographic separation, has been receiving growing attention for metabolite fingerprinting of natural extracts. Herein, an integrated LC-MS and 1H NMR metabolomic approach provided a comprehensive phytochemical characterization of Symphytum anatolicum whole plant, taking into account both primary and specialized metabolites. Moreover, the NMR analyses provided direct quantitative information. Species belonging to the Symphytum genus, known as comfrey, have shown several biological activities including anti-inflammatory, analgesic, hepatoprotective, antifungal, and antibacterial. The LC-MS profile showed the presence of 21 main specialized metabolites, belonging to the classes of flavonoids, phenylpropanoids, salvianols, and oxylipins. The 1H NMR spectrum revealed the occurrence of metabolites including organic acids, phenolics, flavonoids, sugars, and amino acids. A quantitative analysis of these metabolites was performed and their concentration was obtained with respect to the known concentration of TSP, by means of the software package Chenomx which allows quantification of individual components in the NMR spectra. Furthermore, the phenolic content, antioxidant activity, glucosidase, and tyrosinase inhibitory activity of S. anatolicum extract were evaluated. The resulting bioactivity profile suggests how S. anatolicum represents a source of metabolites with health-promoting activity. Full article
(This article belongs to the Special Issue Progress in Metabolomic Analysis in Medicinal Plants)
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42 pages, 2030 KiB  
Article
Discriminative Metabolomics Analysis and Cytotoxic Evaluation of Flowers, Leaves, and Roots Extracts of Matthiola longipetala subsp. livida
by Mona M. Marzouk, Nesrine M. Hegazi, Mona O. A. El Shabrawy, Mai M. Farid, Salwa A. Kawashty, Sameh R. Hussein and Nabiel A. M. Saleh
Metabolites 2023, 13(8), 909; https://doi.org/10.3390/metabo13080909 - 03 Aug 2023
Viewed by 1191
Abstract
Matthiola longipetala subsp. livida is an annual herb in Brassicaceae that has received little attention despite the family’s high reputation for health benefits, particularly cancer prevention. In this study, UPLC-HRMS-MS analysis was used for mapping the chemical constituents of different plant parts (i.e., [...] Read more.
Matthiola longipetala subsp. livida is an annual herb in Brassicaceae that has received little attention despite the family’s high reputation for health benefits, particularly cancer prevention. In this study, UPLC-HRMS-MS analysis was used for mapping the chemical constituents of different plant parts (i.e., flowers, leaves, and roots). Also, spectral similarity networks via the Global Natural Products Social Molecular Networking (GNPS) were employed to visualize their chemical differences and similarities. Additionally, the cytotoxic activity on HCT-116, HeLa, and HepG2 cell lines was evaluated. Throughout the current analysis, 154 compounds were annotated, with the prevalence of phenolic acids, glucosinolates, flavonol glucosides, lipids, peptides, and others. Predictably, secondary metabolites (phenolic acids, flavonoids, and glucosinolates) were predominant in flowers and leaves, while the roots were characterized by primary metabolites (peptides and fatty acids). Four diacetyl derivatives tentatively assigned as O-acetyl O-malonyl glucoside of quercetin (103), kaempferol (108 and 112), and isorhamnetin (114) were detected for the first time in nature. The flowers and leaves extracts showed significant inhibition of HeLa cell line propagation with LC50 values of 18.1 ± 0.42 and 29.6 ± 0.35 µg/mL, respectively, whereas the flowers extract inhibited HCT-116 with LC50 24.8 ± 0.45 µg/mL, compared to those of Doxorubicin (26.1 ± 0.27 and 37.6 ± 0.21 µg/mL), respectively. In conclusion, the flowers of M. longipetala are responsible for the abundance of bioactive compounds with cytotoxic properties. Full article
(This article belongs to the Special Issue Progress in Metabolomic Analysis in Medicinal Plants)
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14 pages, 1666 KiB  
Article
Hecogenin a Plant Derived Small Molecule as an Antagonist to BACE-1: A Potential Target for Neurodegenerative Disorders
by Deepthi Padmanabhan, Manzer H. Siddiqui, Purushothaman Natarajan and Senthilkumar Palanisamy
Metabolites 2023, 13(6), 758; https://doi.org/10.3390/metabo13060758 - 16 Jun 2023
Cited by 1 | Viewed by 1666
Abstract
The field of drug discovery has recognized the significance of computer-aided drug design. Recent advancements in structure identification and characterization, bio-computational science and molecular biology have significantly contributed to the development of novel treatments for various diseases. Alzheimer’s disease is prevalent in over [...] Read more.
The field of drug discovery has recognized the significance of computer-aided drug design. Recent advancements in structure identification and characterization, bio-computational science and molecular biology have significantly contributed to the development of novel treatments for various diseases. Alzheimer’s disease is prevalent in over 50 million affected people, with the pathological condition of amyloidal plaque formation by the beta-amyloidal peptide that results in lesions of the patient’s brain, thus making the target prediction and treatment a hurdle. In this study, we evaluated the potential of 54 bioactive compounds from Justicia adhatoda L. and Sida cordifolia L. identified through LC-MS/MS against the β-site amyloid precursor cleaving enzyme (beta-secretase) that results in the formation of amyloidal plaques. To study the drug-likeness of the phytocompounds, Lipinski’s rule of five for ADME profiling and toxicity prediction was performed. Molecular docking was performed using auto-dock tool of PyRx software; molecular dynamic simulations were performed using the Schrodinger suite. Molecular docking against BACE-1 protein revealed that hecogenin, identified from S. cordifolia has a broad spectrum of pharmacological applications and a binding affinity score of −11.3 kcal/Mol. The Hecogenin–BACE-1 protein complex was found to be stable after 30 ns of MD simulation, resulting in its substantial stability. Further studies focusing on the in vivo neuroprotective activity of hecogenin against the disease will pave the way for efficient drug discovery from natural sources in a precise manner. Full article
(This article belongs to the Special Issue Progress in Metabolomic Analysis in Medicinal Plants)
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