NMR-based plant metabolomics: where do we stand, where do we go?

Kim, Hye Kyong; Choi, Young Hae; Verpoorte, Robert

doi:10.1016/j.tibtech.2011.02.001

Cited by 332 publications

(245 citation statements)

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“…NMR is a rational choice of analytical platform for this study. It is rapid, robust and gives reproducible results [7,8]. NMR also gives different spectra of diastereomers, and this makes it possible to differentiate between the main alkaloids.…”

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confidence: 99%

Extraction of Alkaloids for NMR-Based Profiling: Exploratory Analysis of an Archaic Cinchona Bark Collection

2012

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Introduction !The crude drug cinchona (Cinchonae cortex) used against malaria is known since the colonization of South America in the beginning of the 17th century. The antimalarial effect is mainly due to the content of quinine (1), which interferes with the development of the Plasmodium parasites in the red blood cells [1]. Cinchona also contains the likewise active analogue alkaloids quinidine (2), cinchonine (3), and cinchonidine (4) (l " Fig. 1) [1][2][3]. The most abundant alkaloid is quinine that accounts for 70-90 % of the total alkaloid content which can be as high as 25 % of the dry weight [4]. Even though there are effective artemisinin-based combination therapies against malaria, there is still an interest in using the bark of Cinchona species (Rubiaceae) for reasons of availability and evolved malaria drug resistance [5,6]. As a result of the economical values of cinchona during the 19th century, plantations were spread to different tropical regions such as Indonesia and India. Different species and hybrids were tested for production of the drug in order to maximize the yield of quinine. During this period, samples of Cinchonae cortex were collected from different parts of the world and eventually ended up in a collection hosted by the Museum of Natural Medicine at the University of Copenhagen. A profiling study of this archaic collection, focused on alkaloids, could possibly indicate species that were not selected due to the quinine content but to other types of antimalarial alkaloids. Since the samples are collected over a long time period, from many different sites, and for many different reasons, we expect a large variation of types and amounts of alkaloids. Profiling of extracted alkaloids might indicate odd samples that contain other types of alkaloids than the expected and so allows finding out about the possible variations and combinations of the known and major alkaloids. NMR is a rational choice of analytical platform for this study. It is rapid, robust and gives reproducible results [7,8]. NMR also gives different spectra of diastereomers, and this makes it possible to differentiate between the main alkaloids. However, the traditional liquid-liquid extraction to separate alkaloids based on their basic properties is not practical for a profiling study in terms of sample throughput and potential problems with robustness. In this study, we present the use of a direct Abstract ! A museum collection of Cinchonae cortex samples (n = 117), from the period 1850-1950, was extracted with a mixture of chloroform-d 1 , methanol-d 4 , water-d 2 , and perchloric acid in the ratios 5 : 5 : 1 : 1. The extracts were directly analyzed using 1 H NMR spectroscopy (600 MHz) and the spectra evaluated using principal component analysis (PCA) and total statistical correlation spectroscopy (STOCSY). A new method called STOCSY-CA, where CA stands for component analysis, is described, and an analysis using this method is presented. It was found that the samples had a rather homogenous content of the well-known cinc...

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Extraction of Alkaloids for NMR-Based Profiling: Exploratory Analysis of an Archaic Cinchona Bark Collection

2012

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Section: Metabolomicsmentioning

confidence: 99%

“…It deals with the identiication and quantiication of the metabolites present in such systems [3,4] with molecular weights less than 1500 Da [5], although the range could be occasionally wider (30-3000 Da) [6]. The group of small molecules of metabolites that are in a cell, in an organ or organism, is called metabolome [6,7]. It is made up of a large variety of molecules such as peptides, amino acids, nucleic acids, carbohydrates, organic acids, vitamins, lavonoids, polyphenols, alkaloids, minerals or any other chemical compound that is used, metabolized or synthesized by a cell or by a given organism [7].…”

Section: Metabolomicsmentioning

confidence: 99%

“…For example, in quality control, chemotaxonomy (classiication and characterization), analysis of genetically modiied plants and the study of interactions with other organisms and the environment, besides the study of diseases in humans. Currently, the study of the metabolome based on NMR is accepted as an eicient analytical tool to study biological systems [6].…”

Section: Analytical Techniquesmentioning

confidence: 99%

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Metabolomics as a Tool in Agriculture

Ibarra-Estrada¹,

Soto-Hernández²,

Palma-Tenango³

2016

Metabolomics - Fundamentals and Applications

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Metabolomics is a study through can be obtain a beter understanding of the complexity of the biological systems, through the chemical composition and relations with the physiology of the plant. The literature describes a lot of information on this support in areas of medicinal plants, chemosystematics, adulteration of plants, etc., but it is scarce in agriculture. At present, agriculture plays a crucial role in human beings. The demand of foods has increased due to the continuous increase in the population, and this requires an increase in the production of crops, besides the crops being afected by the climatic change, atack of pest and diseases and resistance to a conventional agrochemicals. At present, scientists are doing some practices or studies of genetic improvement of crops to increase their production and avoid the problems pointed out. It is an important part of the genomic studies; the results could be the basis for a genetic improvement based on the chemical composition of the crops, and in the metabolomics studies represent a crucial role in their quality for human consumption. The aim of the chapter is to review the literature from 10 years behind emphasizing the importance of metabolomics in crops of economic and feed value.

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“…Because of the desire for highest sensitivity, 1H NMR is the most common technique used and is combined with chemometric methods to profile, fingerprint or discriminate among crude herbal samples (Bailey et al, 2002;Zulak et al, 2008;Lee et al, 2009;Kim et al, 2010;Mahmud et al, 2014), and for quality control (Wang et al, 2004, Rasmussen et al, 2006, van der Kooy et al, 2008. 1H NMR measurements of herbal medicines have been reported using magnetic fields from 300 to 800 MHz (Zulak et al, 2008;Kim et al, 2011). The limitation of 1H NMR, however, is that the spectra are magnetic fielddependent because the chemical shift in Hz is magnetic field-dependent while the 1H-1H J couplings are magnetic-field independent.…”

Section: Introductionmentioning

confidence: 99%

Chemical profiling and chemical standardization of Vitex negundo using 13C NMR

Lagurin¹,

Magsalin²,

Zosa³

et al. 2017

J. Med. Plants Res.

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Chemical profiling and standardization of the defatted methanol extract of the leaves of Vitex negundo L. were carried out using 13C nuclear magnetic resonance (NMR) analysis followed by chemometric analysis of the chemical shift data. Chemical profile was obtained using a k-means cluster profile and chemical standardization which was achieved using a multivariate control chart. The V. negundo samples were made up of four groups: the training set, submitted samples from production farms, commercial samples, such as tablets, capsules and teas, and experimental samples (samples which were allowed to degrade). Four groups were generated in k-means cluster, which generally corresponded to the four types of samples. The multivariate control chart identified samples whose quality exceeded the upper control limit, all of which were commercial samples and experimental samples. The samples were also analyzed by quantitative thin layer chromatography (qTLC) using agnuside as marker compound. Comparison of the qTLC results with the k-means cluster and the multivariate control chart showed poor correspondence. This means that a univariate analysis of a plant sample using a marker compound is useful only for quantification of the target compound. On the other hand, chemical profiling and standardization of medicinal plants should use a multivariate method.

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NMR-based plant metabolomics: where do we stand, where do we go?

Cited by 332 publications

References 68 publications

Extraction of Alkaloids for NMR-Based Profiling: Exploratory Analysis of an Archaic Cinchona Bark Collection

Extraction of Alkaloids for NMR-Based Profiling: Exploratory Analysis of an Archaic Cinchona Bark Collection

Metabolomics as a Tool in Agriculture

Chemical profiling and chemical standardization of Vitex negundo using 13C NMR

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