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Metabolites
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NMR-Based Metabolic Profiling with Applications in Disease and Food Control
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NMR-Based Metabolic Profiling with Applications in Disease and Food Control

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Advances in Metabolomics".

Deadline for manuscript submissions: closed (31 October 2021) | Viewed by 18992

Special Issue Editor

Dr. Dae Young Lee

E-Mail Website
Guest Editor
Department of Herbal Crop Research, National Institute of Horticultural and Herbal Science, Rural Development Administration, Eumseong, Korea
Interests: NMR-based metabolomics; metabolomics; metabolic profiling; analytical chemistry; medicinal plants; sample-preparation techniques; spectroscopic techniques; quality control

Special Issue Information

Dear Colleagues,

The last decades, a universal analytical approach called “metabolomics” has experienced a significant increase in interest in systematically identify and quantify metabolites from a biological sample. Metabolomics focuses on small molecule metabolites play an important role in biological systems and are interesting candidates for understanding the phenotypes of an organism. Also, small molecule is used to explore and characterize food constituents, generating a detailed and comprehensive metabolic profile of biological sample. Metabolomic studies mainly involve the detection of metabolites that can discriminate between sample populations and/or the generation of statistical models that are able to classify and predict samples.

NMR (Nuclear Magnetic Resonance Spectroscopy) is one of the most commonly used metabolomics platforms, providing unique structural information, alongside excellent reproducibility, rapid sample preparation, and a fast and nondestructive analysis, features that make this a high-throughput, reproducible, and relatively inexpensive technique. Furthermore, no other analytical technique reaches the same power when it comes to structural elucidation. Finally, quantitative analysis is also possible by using a single internal standard. The ability to characterize intact biofluid and tissue samples remains central to its utility in multiple areas of basic research. The metabolic profiling is an advantageous feature for the quality assessment and authentication of agricultural (herbal medicine) and food products and consequently it is an attractive platform for many metabolomic studies.

This Special Issue aims to highlight recent advances in all aspects of NMR-based metabolomics methodology, including profiling, data processing, and analysis, as well as applications such as disease diagnosis, drug target identification, discrimination of food based on origin, cultivar, species and their interactions on metabolite profiles are within the scope of this Special Issue. Submissions of original research articles, short communications, perspectives, and comprehensive review articles are all welcome.

Dr. Dae Young Lee
Guest Editor

Manuscript Submission Information

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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

  • advanced NMR-metabolomics techniques
  • NMR high-throughput profiling applications
  • nontargeted or targeted metabolic profiling
  • food metabolomics
  • food quality
  • medicinal herb quality
  • quality control
  • discrimination of food based on origin, cultivar, and species
  • metabolite biomarkers
  • chemical characterization of biofluids, cells, and tissues
  • coupled MS and NMR spectroscopy

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Published Papers (6 papers)

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15 pages, 2430 KiB  
Article
A Longitudinal 1H NMR-Based Metabolic Profile Analysis of Urine from Hospitalized Premature Newborns Receiving Enteral and Parenteral Nutrition
by Nuria Esturau-Escofet, Eduardo Rodríguez de San Miguel, Marcela Vela-Amieva, Martha E. García-Aguilera, Circe C. Hernández-Espino, Luis Macias-Kauffer, Carlos López-Candiani, José J. Naveja and Isabel Ibarra-González
Metabolites 2022, 12(3), 255; https://doi.org/10.3390/metabo12030255 - 17 Mar 2022
Cited by 4 | Viewed by 2608
Abstract
Preterm newborns are extremely vulnerable to morbidities, complications, and death. Preterm birth is a global public health problem due to its socioeconomic burden. Nurturing preterm newborns is a critical medical issue because they have limited nutrient stores and it is difficult to establish [...] Read more.
Preterm newborns are extremely vulnerable to morbidities, complications, and death. Preterm birth is a global public health problem due to its socioeconomic burden. Nurturing preterm newborns is a critical medical issue because they have limited nutrient stores and it is difficult to establish enteral feeding, which leads to inadequate growth frequently associated with poor neurodevelopmental outcomes. Parenteral nutrition (PN) provides nutrients to preterm newborns, but its biochemical effects are not completely known. To study the effect of PN treatment on preterm newborns, an untargeted metabolomic 1H nuclear magnetic resonance (NMR) assay was performed on 107 urine samples from 34 hospitalized patients. Multivariate data (Principal Component Analysis, PCA, Orthogonal partial least squares discriminant analysis OPLS-DA, parallel factor analysis PARAFAC-2) and univariate analyses were used to identify the association of specific spectral data with different nutritional types (NTs) and gestational ages. Our results revealed changes in the metabolic profile related to the NT, with the tricarboxylic acid cycle and galactose metabolic pathways being the most impacted pathways. Low citrate and succinate levels, despite higher glucose relative urinary concentrations, seem to constitute the metabolic profile found in the studied critically ill preterm newborns who received PN, indicating an energetic dysfunction that must be taken into account for better nutritional management. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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13 pages, 2071 KiB  
Article
A Unique Urinary Metabolic Feature for the Determination of Bladder Cancer, Prostate Cancer, and Renal Cell Carcinoma
by Sujin Lee, Ja Yoon Ku, Byeong Jin Kang, Kyung Hwan Kim, Hong Koo Ha and Suhkmann Kim
Metabolites 2021, 11(9), 591; https://doi.org/10.3390/metabo11090591 - 2 Sep 2021
Cited by 12 | Viewed by 3719
Abstract
Prostate cancer (PCa), bladder cancer (BCa), and renal cell carcinoma (RCC) are the most prevalent cancer among urological cancers. However, there are no cancer-specific symptoms that can differentiate them as well as early clinical signs of urological malignancy. Furthermore, many metabolic studies have [...] Read more.
Prostate cancer (PCa), bladder cancer (BCa), and renal cell carcinoma (RCC) are the most prevalent cancer among urological cancers. However, there are no cancer-specific symptoms that can differentiate them as well as early clinical signs of urological malignancy. Furthermore, many metabolic studies have been conducted to discover their biomarkers, but the metabolic profiling study to discriminate between these cancers have not yet been described. Therefore, in this study, we aimed to investigate the urinary metabolic differences in male patients with PCa (n = 24), BCa (n = 29), and RCC (n = 12) to find the prominent combination of metabolites between cancers. Based on 1H NMR analysis, orthogonal partial least-squares discriminant analysis was applied to find distinct metabolites among cancers. Moreover, the ranked analysis of covariance by adjusting a potential confounding as age revealed that 4-hydroxybenzoate, N-methylhydantoin, creatinine, glutamine, and acetate had significantly different metabolite levels among groups. The receiver operating characteristic analysis created by prominent five metabolites showed the great discriminatory accuracy with area under the curve (AUC) > 0.7 for BCa vs. RCC, PCa vs. BCa, and RCC vs. PCa. This preliminary study compares the metabolic profiles of BCa, PCa, and RCC, and reinforces the exploratory role of metabolomics in the investigation of human urine. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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13 pages, 2691 KiB  
Article
NMR-Based Metabolomics Approach to Investigate the Effects of Fruits of Acanthopanax sessiliflorus in a High-Fat Diet Induced Mouse Model
by Bo-Ram Choi, Dahye Yoon, Hyoung-Geun Kim, Seon Min Oh, Yung Choon Yoo, Young-Seob Lee, Kwan-Woo Kim, Tae-Hoo Yi and Dae Young Lee
Metabolites 2021, 11(8), 505; https://doi.org/10.3390/metabo11080505 - 31 Jul 2021
Cited by 6 | Viewed by 2414
Abstract
The prevalence of obesity is rapidly increasing and is recognized as a serious health problem. To investigate metabolic changes in an obese model after administration of Acanthopanax sessiliflorus, mice were divided into four groups: normal diet, high-fat diet (HFD), HFD with treatment [...] Read more.
The prevalence of obesity is rapidly increasing and is recognized as a serious health problem. To investigate metabolic changes in an obese model after administration of Acanthopanax sessiliflorus, mice were divided into four groups: normal diet, high-fat diet (HFD), HFD with treatment fenofibrate, and A. sessiliflorus fruit extract. The liver tissue of mice was analyzed using nuclear magnetic resonance (NMR) spectrometry-based metabolomics. In multivariate statistical analyses, the HFD group was discriminated from the normal diet group, and the group fed A. sessiliflorus fruit was discriminated from the HFD group. In biomarker analysis between the HFD group and the group fed A. sessiliflorus fruit, alanine, inosine, formate, pyroglutamate, taurine, and tyrosine, with AUC values of 0.7 or more, were found. The levels of these metabolites were distinguished from the HFD mouse model. Changes in these metabolites were confirmed to act on metabolic pathways related to antioxidant activity. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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15 pages, 1984 KiB  
Article
Evaluation of Saliva Stability for NMR Metabolomics: Collection and Handling Protocols
by Daniela Duarte, Beatriz Castro, Joana Leonor Pereira, Joana Faria Marques, Ana Luísa Costa and Ana M. Gil
Metabolites 2020, 10(12), 515; https://doi.org/10.3390/metabo10120515 - 19 Dec 2020
Cited by 21 | Viewed by 3628
Abstract
Maintaining a salivary metabolic profile upon sample collection and preparation is determinant in metabolomics. Nuclear magnetic resonance (NMR) spectroscopy was used to identify metabolite changes during short-term storage, at room temperature (RT)/4 °C/−20 °C, and after sample preparation, at RT/4 °C (mimicking typical [...] Read more.
Maintaining a salivary metabolic profile upon sample collection and preparation is determinant in metabolomics. Nuclear magnetic resonance (NMR) spectroscopy was used to identify metabolite changes during short-term storage, at room temperature (RT)/4 °C/−20 °C, and after sample preparation, at RT/4 °C (mimicking typical clinical/laboratory settings). Interestingly, significant metabolic inter-individual and inter-day variability were noted, probably determining sample stability to some extent. After collection, no changes were noted at −20 °C (at least for 4 weeks). RT storage induced decreases in methylated macromolecules (6 h); lactate (8 h); alanine (12 h); galactose, hypoxanthine, pyruvate (24 h); sarcosine, betaine, choline, N-acetyl-glycoproteins (48 h), while acetate increased (48 h). Less, but different, changes were observed at 4 °C, suggesting different oral and microbial status at different temperatures (with a possible contribution from inter-individual and inter-day variability), and identifying galactose, hypoxanthine, and possibly, choline esters, as potential general stability indicators. After preparation, addition of NaN3 did not impact significantly on saliva stabilization, neither at RT nor at 4 °C, although its absence was accompanied by slight increases in fucose (6.5 h) and proline (8 h) at RT, and in xylose (24 h) at 4 °C. The putative metabolic origins of the above variations are discussed, with basis on the salivary microbiome. In summary, after collection, saliva can be stored at RT/4 °C for up to 6 h and at −20 °C for at least 4 weeks. Upon preparation for NMR analysis, samples are highly stable at 25 °C up to 8 h and at 4 °C up to 48 h, with NaN3 addition preventing possible early changes in fucose, proline (6–8 h), and xylose (24 h) levels. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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10 pages, 2867 KiB  
Article
Serum Metabonomic Research of the Anti-Hypertensive Effects of Ogaja on Spontaneously Hypertensive Rats
by Dahye Yoon, Bo-Ram Choi, Young-Seob Lee, Kyung-Sook Han, Donghwi Kim and Dae Young Lee
Metabolites 2020, 10(10), 404; https://doi.org/10.3390/metabo10100404 - 12 Oct 2020
Cited by 1 | Viewed by 2347
Abstract
Our previous studies have shown that Ogaja Acanthopanax sessiliflorus has an important role in decreasing blood pressure, but its biochemical change characteristic has not been clarified completely at the metabolic level. Therefore, in this study, a combination method of nuclear magnetic resonance (NMR) [...] Read more.
Our previous studies have shown that Ogaja Acanthopanax sessiliflorus has an important role in decreasing blood pressure, but its biochemical change characteristic has not been clarified completely at the metabolic level. Therefore, in this study, a combination method of nuclear magnetic resonance (NMR) spectroscopy-based metabonomics and multivariate statistical analyses was employed to explore the metabolic changes of serum samples from spontaneously hypertensive rats treated with Ogaja extracts. In the results of multivariate statistical analysis, the spontaneously hypertensive rat (SHR) groups treated with Ogaja were separated from the SHR group. The group of SHR treated with 200 mg/kg Ogaja was clustered with the positive control (captopril) group, and the 400 and 600 mg/kg Ogaja treatment SHR groups were clustered together. Quantified metabolites were statistically analyzed to find the metabolites showing the effects of Ogaja. Succinate and betaine had variable importance in projection (VIP) scores over 2.0. Succinate, which is related to renin release, and betaine, which is related to lowering blood pressure, increased dose-dependently. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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10 pages, 1385 KiB  
Technical Note
Metabolic Changes in Serum Metabolome of Beagle Dogs Fed Black Ginseng
by Dahye Yoon, Ye Jin Kim, Wan Kyu Lee, Bo Ram Choi, Seon Min Oh, Young Seob Lee, Jae Kwang Kim and Dae Young Lee
Metabolites 2020, 10(12), 517; https://doi.org/10.3390/metabo10120517 - 19 Dec 2020
Cited by 17 | Viewed by 3023
Abstract
The effects of black ginseng, which has many kinds of biological activities, on dogs was investigated. Serum samples of beagle dogs, which were fed with black ginseng for 8 weeks, were measured using high-resolution magic angle spinning (HR-MAS) nuclear magnetic resonance (NMR) spectrometry. [...] Read more.
The effects of black ginseng, which has many kinds of biological activities, on dogs was investigated. Serum samples of beagle dogs, which were fed with black ginseng for 8 weeks, were measured using high-resolution magic angle spinning (HR-MAS) nuclear magnetic resonance (NMR) spectrometry. Acquired NMR data from the serum of dogs fed for 0, 4, and 8 weeks were analyzed by metabolic profiling and multivariate statistical analysis. In statistical analysis and biomarker analysis results of metabolite profiles, formate, glutamine, histidine, isoleucine, leucine, proline, and valine had variable importance in projection (VIP) scores above 1.0 and excellent area under the curve (AUC) values of receiver operating characteristic (ROC) curves above 0.9. In the result of multivariate statistical analysis, the score plot showed the discrimination between before and after feeding of black ginseng. These differences in metabolic profiles are considered to be due to the involvement of metabolic processes following black ginseng administration, such as enhancing immunity and energy metabolism. Through metabolomics analysis, we confirmed the biological efficacy of black ginseng in dogs and also confirmed that metabolomics can be applied to the pet health industry. Full article
(This article belongs to the Special Issue NMR-Based Metabolic Profiling with Applications in Disease and Food Control)
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