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Molecules
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NMR-Based Metabolomics of Food and Natural Products
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NMR-Based Metabolomics of Food and Natural Products

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (23 August 2021) | Viewed by 9222

Special Issue Editors

Dr. Jari Sinkkonen

E-Mail
Guest Editor
Innovation Center for biomaterials, Stora Enso AB, Fannys Väg 1, SE-131 04 Nacka, Sweden
Interests: NMR spectroscopy; natural product chemistry; metabolomics; structure elucidation; stereochemistry; phenolic compounds
Dr. Maaria Kortesniemi

E-Mail Website
Guest Editor
Food Chemistry and Food Development, Department of Biochemistry, University of Turku, FI-20014 Turun yliopisto, Finland
Interests: food metabolomics; food quality and safety; nutrition; phytochemicals

Special Issue Information

Dear Colleagues,

In this Special Issue of NMR-based (nuclear magnetic resonance) metabolomics, we are looking for original research papers in the field of natural products and food chemistry. A great deal of NMR metabolomic research is focused on medical and pharmaceutical studies using animal or human samples aimed at the recognition or even prediction of a variety of diseases. Despite this important approach, in this Special Issue, we want to concentrate more on biological and nutritional rather than medical aspects. Accordingly, we welcome NMR metabolomics studies of plants, including algae and fungi, and their bioactivities, ecological aspects, and nutritional values. We especially welcome studies of materials that have not been extensively characterized by NMR metabolomics. We find these sample materials very challenging, since there are no well-established protocols that can always be utilized, and the identification of molecules can be tricky without powerful databases. Often, in metabolomics studies, other analytical techniques are used, mainly different combinations of chromatographic techniques together with mass spectrometric detection. Papers combining NMR with other analytical methods are welcome, considering that NMR plays an essential role in the research. In addition, we cordially welcome papers where NMR has been utilized in a unique or an innovative way, for example, by measuring other nuclei than protons, using multidimensional techniques, or conducting experiments in solid (CP-MAS) or semisolid (HR-MAS) samples. Additionally, technical papers describing new pre- and post-processing tools will be considered.

Dr. Jari Sinkkonen
Dr. Maaria Kortesniemi
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. Molecules is an international peer-reviewed open access semimonthly 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

  • NMR spectroscopy
  • Metabolomics
  • Natural products
  • Food chemistry
  • Phytochemical profiling
  • Postprandial biomarkers
  • Bioactivity
  • Quality control
  • Multivariate methods

Published Papers (3 papers)

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Research

17 pages, 4429 KiB  
Article
Metabolomic Profiling of Antioxidant Compounds in Five Vachellia Species
by Garland Kgosi More, Stephen Meddows-Taylor and Gerhard Prinsloo
Molecules 2021, 26(20), 6214; https://doi.org/10.3390/molecules26206214 - 14 Oct 2021
Cited by 6 | Viewed by 2411
Abstract
The genus Vachellia, previously known as Acacia, belongs to the family Fabaceae, subfamily Leguminosae, which are flowering plants, commonly known as thorn trees. They are traditionally used medicinally in various countries including South Africa for the treatment of ailments such as fever, [...] Read more.
The genus Vachellia, previously known as Acacia, belongs to the family Fabaceae, subfamily Leguminosae, which are flowering plants, commonly known as thorn trees. They are traditionally used medicinally in various countries including South Africa for the treatment of ailments such as fever, sore throat, Tuberculosis, convulsions and as sedatives. The aim of this study was to determine biochemical variations in five Vachellia species and correlate their metabolite profiles to antioxidant activity using a chemometric approach. The antioxidant activity of five Vachellia aqueous-methanolic extracts were analyzed using three methods: 2,2-di-phenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS+) analysis and the ferric reducing antioxidant power (FRAP) assay by means of serial dilution and bioautography with the thin-layer chromatography (TLC) method. Amongst the Vachellia extracts tested, V. karroo, V. kosiensis and V. xanthophloea demonstrated the highest DPPH, ABTS+ and FRAP inhibitory activity. The antioxidant activities of DPPH were higher than those obtained by ABTS+, although these values varied among the Vachellia species. Proton nuclear magnetic resonance (1H NMR), coupled with multivariate statistical modeling tools such as principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA), were performed to profile metabolites responsible for the observed activity. The OPLS-DA categorized the five Vachellia species, separating them into two groups, with V. karroo, V. kosiensis and V. xanthophloea demonstrating significantly higher radical scavenging activity than V. tortilis and V. sieberiana, which clustered together to form another group with lower radical scavenging activity. Annotation of metabolites was carried out using the ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UHPLC-qTOF-MS), and it tentatively identified 23 metabolites of significance, including epigallocatechin (m/z = 305.0659), methyl gallate (m/z = 183.0294) and quercetin (m/z = 301.0358), amongst others. These results elucidated the metabolites that separated the Vachellia species from each other and demonstrated their possible free radical scavenging activities. Full article
(This article belongs to the Special Issue NMR-Based Metabolomics of Food and Natural Products)
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16 pages, 4608 KiB  
Article
NMR-Based Metabolomic Analyses to Identify the Effect of Harvesting Frequencies on the Leaf Metabolite Profile of a Moringa oleifera Cultivar Grown in an Open Hydroponic System
by Lavhelesani R. Managa, Elsa S. du Toit and Gerhard Prinsloo
Molecules 2021, 26(8), 2298; https://doi.org/10.3390/molecules26082298 - 15 Apr 2021
Cited by 5 | Viewed by 2514
Abstract
Moringa oleifera Lam. is one of the world’s most useful medicinal plants. Different parts of the M. oleifera tree contain a rich profile of important minerals, proteins, vitamins, and various important bioactive compounds. However, there are differences in the phytochemical composition of the [...] Read more.
Moringa oleifera Lam. is one of the world’s most useful medicinal plants. Different parts of the M. oleifera tree contain a rich profile of important minerals, proteins, vitamins, and various important bioactive compounds. However, there are differences in the phytochemical composition of the medicinal plant’s raw materials due to seasonal variation, cultivation practices, and post-harvest processing. The main objective of this study was therefore to determine the effect of harvesting frequencies on selected bioactive compounds of a M. oleifera cultivar (PKM1) grown in a hydroponic system under a shade net structure. Three harvesting frequency treatments were applied in the study, with the plants harvested at every 30 days (high frequency), 60 days (intermediate frequency), and 90 days (low frequency) respectively. 1H-NMR was used for data acquisition, and multivariate data analysis by means of principal component analysis (PCA), partial least square discriminatory analysis (PLS-DA), and orthogonal partial least square discriminatory analysis (OPLS-DA) were applied to determine the changes in the leaf metabolite profile, and also to identify the spectral features contributing to the separation of samples. Targeted metabolite analysis was used to match the NMR peaks of the compounds with the NMR chemical shifts of the contribution plot. The contribution plot showed that the increase in concentration of some compounds in aliphatic, sugar and aromatic regions contributed to the separation of the samples. The results revealed that intermediate and low harvesting frequencies resulted in a change in the leaf metabolite profile. Compounds such as chlorogenic acid, ferulic acid, vanillic acid, wogonin, esculetin, niazirin, and gamma-aminobutyric acid (GABA) showed an increase under intermediate and low harvesting frequencies. These results provide insight into the effect of harvesting frequencies on the metabolite profile and associated medicinal activity of M. oleifera. Full article
(This article belongs to the Special Issue NMR-Based Metabolomics of Food and Natural Products)
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15 pages, 2966 KiB  
Article
1H-NMR and LC-MS Based Metabolomics Analysis of Wild and Cultivated Amaranthus spp.
by Nolitha Nkobole and Gerhard Prinsloo
Molecules 2021, 26(4), 795; https://doi.org/10.3390/molecules26040795 - 4 Feb 2021
Cited by 5 | Viewed by 3388
Abstract
Amaranthus crops are important for their use as food and nutritional sources, as well as for their medicinal properties. They are mostly harvested from the wild, and cultivation of Amaranthus species is still rare, and therefore, attempts are being made to commercialize and [...] Read more.
Amaranthus crops are important for their use as food and nutritional sources, as well as for their medicinal properties. They are mostly harvested from the wild, and cultivation of Amaranthus species is still rare, and therefore, attempts are being made to commercialize and market this important crop. This research investigated the effect of cultivation and environment on the chemical profile of both cultivated and wild A. cruentus and A. hybridus by multivariate statistical analysis of spectral data deduced by Nuclear Magnetic Resonance (NMR). Furthermore, wild samples of A. cruentus and A. hybridus were subjected to Liquid Chromatography-Mass Spectrometry (LC-MS) for further analysis. Through NMR analysis, it was found that maltose and sucrose increased in both cultivated A. cruentus and A. hybridus. Moreover, the amino acid, proline was present in cultivated A. cruentus in high quantity whereas, proline and leucine were prominent in A. hybridus. Other compounds that were found in both wild and cultivated A. cruentus and A. hybridus are trehalose, trigonelline, lactulose, betaine, valine, alanine, fumarate, formate and kynurenine. LC-MS analysis revealed the presence of rutin, 2-phenylethenamine and amaranthussaponin I in both wild A. cruentus and A. hybridus, while chlorogenic acid was identified only in cultivated A. hybridus. On the contrary, L-tryptophan, kaempferol, phenylalanine and quercetin were detected only in wild A. cruentus. Amaranth is not only rich in macro and micronutrients, but the leaves also contain phytochemicals that vary between species and cultivated plants, and might, therefore, affect the medicinal properties of the material. Full article
(This article belongs to the Special Issue NMR-Based Metabolomics of Food and Natural Products)
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