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Special Issue "NMR Spectroscopy as a Structural and Analytical Probe of Natural Products: Emerging Advancements and Future Insights"

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

Deadline for manuscript submissions: 31 May 2019

Special Issue Editor

Guest Editor
Prof. Dr. Ioannis P. Gerothanassis

Section of Organic Chemistry & Biochemistry, Department of Chemistry, University of Ioannina, Ioannina, GR-45110, Greece
Website | E-Mail
Phone: +302651008389
Interests: bioorganic chemistry; NMR spectroscopy; food chemistry; natural products

Special Issue Information

Dear Colleague,

Natural products (NPs) are chemical compounds that originate from nature and possess a predominant position among prevailing chemical entities. They are characterized by an unmet structural diversity and they cover an extended chemical space compared to other chemical species. Natural products may have therapeutic benefits for several diseases, yielding active lead compounds for drug discovery.

In the last few years, natural products chemistry has experiencing a breakthrough. The entire process is gradually becoming technology-driven. New techniques and approaches have been introduced and incorporated, especially in the areas of natural product isolation, structural characterization and analytical applications of complex mixtures, altering traditional concepts and perceptions. NMR spectroscopy has played a central role in the development of the field of natural products by providing an extraordinary diverse range of applications.

This Special Issue will provide a platform for publishing original research papers, short communications or reviews in the following contemporary applications of NMR:

  • Advanced NMR techniques in solution
  • Hyperpolarized NMR techniques
  • Solid state NMR techniques
  • New tools for processing complex NMR data
  • NMR techniques and current trends in the analysis of complex mixtures of natural products
  • NMR hyphenated techniques
  • NMR high throughput screening applications
  • Applications of residual dipolar couplings to structural determination
  • Computational NMR methods for structure determination
  • Quantum chemical calculations of NMR parameters for structure determination
  • NMR metabolomics
  • NMR repositories for natural structure elucidation
  • Data mining and computer-assisted structural elucidation
  • NMR studies of natural product–biomolecular interactions
  • In-cell NMR of natural products

Scientists are cordially invited to contribute original research papers or reviews on all aspects of natural product sciences to this Special Issue of Molecules.

Prof. Dr. Ioannis P. Gerothanass
Guest Editor

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 papers will be 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 1800 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
  • NMR spectroscopy
  • NMR pulse sequences
  • hyperpolarized NMR
  • metabolomics
  • high-throughput methods
  • hyphenated techniques
  • computational methods
  • in-cell NMR

Published Papers (3 papers)

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Research

Open AccessFeature PaperArticle
Use of 13C-qNMR Spectroscopy for the Analysis of Non-Psychoactive Cannabinoids in Fibre-Type Cannabis sativa L. (Hemp)
Molecules 2019, 24(6), 1138; https://doi.org/10.3390/molecules24061138
Received: 26 February 2019 / Revised: 18 March 2019 / Accepted: 20 March 2019 / Published: 22 March 2019
PDF Full-text (1225 KB) | HTML Full-text | XML Full-text
Abstract
Cannabis sativa L. is a dioecious plant belonging to the Cannabaceae family. The discovery of the presence of many biologically-active metabolites (cannabinoids) in fibre-type Cannabis (hemp) has recently given rise to the valorisation of this variety. In this context, the present study was [...] Read more.
Cannabis sativa L. is a dioecious plant belonging to the Cannabaceae family. The discovery of the presence of many biologically-active metabolites (cannabinoids) in fibre-type Cannabis (hemp) has recently given rise to the valorisation of this variety. In this context, the present study was aimed at the multi-component analysis and determination of the main non-psychoactive cannabinoids (cannabidiol, cannabidiolic acid, cannabigerol and cannabigerolic acid) in female inflorescences of different hemp varieties by means of 13C quantitative nuclear magnetic resonance spectroscopy (qNMR). The method proposed here for the first time for the determination of cannabinoids provided reliable results in a competitive time with respect to the more consolidated HPLC technique. In fact, it gave sufficiently precise and sensitive results, with LOQ values lower than 750 μg/mL, which is easily achievable with concentrated extracts, without affecting the quality of 13C-qNMR spectra. In conclusion, this method can be considered as a promising and appropriate tool for the comprehensive chemical analysis of bioactive cannabinoids in hemp and other derived products in order to ensure their quality, efficacy and safety. Full article
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Graphical abstract

Open AccessFeature PaperArticle
NMR-Based Μetabolomics of the Lipid Fraction of Organic and Conventional Bovine Milk
Molecules 2019, 24(6), 1067; https://doi.org/10.3390/molecules24061067
Received: 13 February 2019 / Revised: 9 March 2019 / Accepted: 14 March 2019 / Published: 18 March 2019
PDF Full-text (2713 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Origin and quality identification in dairy products is an important issue and also an extremely challenging and complex experimental procedure. The objective of the present work was to compare the metabolite profile of the lipid fraction of organic and conventional bovine milk using [...] Read more.
Origin and quality identification in dairy products is an important issue and also an extremely challenging and complex experimental procedure. The objective of the present work was to compare the metabolite profile of the lipid fraction of organic and conventional bovine milk using NMR metabolomics analysis. 1H-NMR and 1D TOCSY NMR methods of analysis were performed on extracted lipid fraction of lyophilized milk. For this purpose, 14 organic and 16 conventional retail milk samples were collected monthly, and 64 bulk-tank (58 conventional and 6 organics) milk samples were collected over a 14-month longitudinal study in Cyprus. Data were treated with multivariate methods (PCA, PLS-DA). Minor components were identified and quantified, and modification of the currently used equations is proposed. A significantly increased % content of conjugated (9-cis, 11-trans)18:2 linoleic acid (CLA), α-linolenic acid, linoleic acid, allylic protons and total unsaturated fatty acids (UFA) and decreased % content for caproleic acid were observed in the organic samples compared to the conventional ones. The present work confirms that lipid profile is affected by contrasting management system (organic vs. conventional), and supports the potential of NMR-based metabolomics for the rapid analysis and authentication of the milk from its lipid profile. Full article
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Graphical abstract

Open AccessArticle
Response of Bioactive Metabolite and Biosynthesis Related Genes to Methyl Jasmonate Elicitation in Codonopsis pilosula
Molecules 2019, 24(3), 533; https://doi.org/10.3390/molecules24030533
Received: 14 December 2018 / Revised: 24 January 2019 / Accepted: 28 January 2019 / Published: 1 February 2019
Cited by 1 | PDF Full-text (3088 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Bioactive metabolites in Codonopsis pilosula are of particular interest as an immunostimulant. Methyl jasmonate (MeJA) plays an important role in the elicitation of metabolite biosynthesis. Here, we explored the response of metabolites to MeJA elicitation in C. pilosula adventitious roots and multiple shoots. [...] Read more.
Bioactive metabolites in Codonopsis pilosula are of particular interest as an immunostimulant. Methyl jasmonate (MeJA) plays an important role in the elicitation of metabolite biosynthesis. Here, we explored the response of metabolites to MeJA elicitation in C. pilosula adventitious roots and multiple shoots. The results showed that the biomass, polysaccharide, and lobetyolin content of adventitious roots exhibited the highest increases with 100 µmol·L−1 MeJA at the 16th day of subculture, whereas the atractylenolide III (a terpenoid) content increased extremely with 50 µmol·L−1 MeJA treatment at the 7th day of subculture. In addition, the biomass and lobetyolin content significantly increased at the 4th day after treatment. Similarly, the polysaccharide and lobetyolin content increased in multiple shoots. Further identification of different metabolites responding to MeJA by 1H-NMR showed an extremely significant increase of the lobetyolinin level, which coincided with lobetyolin. Accordingly, the precursor, fatty acids, showed a highly significant decrease in their levels. Furthermore, a significant increase in β-d-fructose-butanol glycoside was detected, which was accompanied by a decrease in the sucrose level. Accordingly, the enzyme genes responsible for terpenoid and carbohydrate biosynthesis, CpUGPase, and CpPMK, were up regulated. In conclusion, MeJA promoted culture growth and accelerated bioactive metabolite accumulation by regulating the expression of the metabolite biosynthesis related genes, CpUGPase and CpPMK in C. pilosula. Full article
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