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Special Issue "Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics"

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A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Metabolomic Profiling Technology".

Deadline for manuscript submissions: 20 October 2023 | Viewed by 2934

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Special Issue Editors

Dr. Cheng Wang

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Guest Editor

Department of Biostatistics, School of Public Health, Cheeloo College of Medicine, Shandong University, Jinan 250002, China
Interests: metabolomics; machine learning; bioinformatics; biomedical networks
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Donghai Lin

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Guest Editor

Department of Chemical Biology, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
Interests: NMR-based metabolomics; LC-MS-based metabolomics; biomolecular NMR; Structural Biology; Cancer cachexia; Muscular atrophy; sarcopenia; Metabolic regulation; Allosteric effect
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Special Issue Information

Dear Colleagues,

Metabolites are the phenotypic outcomes of genomic and enzymatic activities in a cell or organism. Accurate determination and analysis of metabolites are critical for understanding biochemical pathways and their roles in health and disease. NMR-based metabolomics (metabonomics) offers a highly accurate and reproductive approach for metabolic profiling of complex metabolite mixtures. However, the identification of unknown metabolites remains a key bottleneck in NMR-based metabolomics. An increasing number of NMR-based metabolomic studies have been conducted in a variety of research areas, such as disease pathology, tumor metabolism, pharmaceutics, nutrition, food, plant, and microbiology as well as physical exercise and sports. This Special Issue of Metabolites, “Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics”, will be dedicated to publishing a wide range of methods and applications of NMR-Based Metabolomics to various research fields with an emphasis on improving the performance of the determination and analysis of known and unknown metabolites. Highly desired researches also include those on experimental and computational approaches to improve the identification and analysis of known and unknown metabolites using hybrid LC-MS/NMR methods.

Dr. Cheng Wang
Prof. Dr. Donghai Lin
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 2200 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

metabolites
NMR
hybrid LC-MS/NMR
metabolomics
metabonomics
metabolite identification
bioinformatics
biomarker discovery
metabolic pathway
metabolism
metabolome

Published Papers (3 papers)

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Research

Open AccessArticle

¹H-NMR-Based Metabonomics Study to Reveal the Progressive Metabolism Regulation of SAP Deficiency on ApoE^−/− Mice

and

Metabolites 2022, 12(12), 1278; https://doi.org/10.3390/metabo12121278 - 16 Dec 2022

Viewed by 551

Abstract

Atherosclerosis is the most common disease of the vascular system and the metabolic disorder is one of its important molecular mechanisms. SAP protein is found to be highly expressed in atherosclerotic blood vessels. Our previous study found that SAP deficiency can significantly inhibit the development of atherosclerosis. However, the regulatory effect of SAP deficiency on AS metabolism is unknown. Based on ¹H-NMR metabonomics, this study investigated the serum metabolic changes in ApoE^−/−;SAP^−/− mice compared with ApoE^−/− mice during the whole progression of atherosclerosis. The results showed that acetate, pyruvate, choline and VLDL + LDL were statistically regulated to the normal levels as in C57 mice by SAP deficiency in ApoE^−/−;SAP^−/− mice at 8 w (without obvious plaques). With the appearance and aggravation of atherosclerotic plaques (8 + 4 w and 8 + 8 w), the four metabolites of acetate, pyruvate, choline and VLDL + LDL were continuously regulated, which were denoted as the metabolic regulatory markers of SAP deficiency. We also found that the changes in these four metabolites had nothing to do with high-fat diet. Therefore, it was revealed that SAP deficiency regulated the metabolic disorders in ApoE^−/− prior to the appearance of obvious atherosclerotic plaques, which is one of the important mechanisms leading to the inhibition of atherosclerosis, providing a new basis for the application of SAP in atherosclerosis. Full article

(This article belongs to the Special Issue Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics)

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Open AccessArticle

Solid-State NMR-Based Metabolomics Imprinting Elucidation in Tissue Metabolites, Metabolites Inhibition, and Metabolic Hub in Zebrafish by Chitosan

Raja Ganesan

Anirban Goutam Mukherjee

Abilash Valsala Gopalakrishnan

and

Vasantha-Srinivasan Prabhakaran

Metabolites 2022, 12(12), 1263; https://doi.org/10.3390/metabo12121263 - 14 Dec 2022

Viewed by 579

Abstract

In this study, we demonstrated that chitosan-applied zebrafish (Danio rerio) tissue metabolite alteration, metabolic discrimination, and metabolic phenotypic expression occurred. The spectroscopy of solid-state ¹H nuclear magnetic resonance (ss ¹H-NMR) has been used. Chitosan has no, or low, toxicity and is a biocompatible biomaterial; however, the metabolite mechanisms underlying the biological effect of chitosan are poorly understood. The zebrafish is now one of the most popular ecotoxicology models. Zebrafish were exposed to chitosan concentrations of 0, 50, 100, 200, and 500 mg/L, and the body tissue was subjected to metabolites-targeted profiling. The zebrafish samples were measured via solvent-suppressed and T₂-filtered methods with in vivo zebrafish metabolites. The metabolism of glutamate, glutamine, glutathione (GSH), taurine, trimethylamine (TMA), and its N-oxide (TMAO) is also significantly altered. Here, we report the quantification of metabolites and the biological application of chitosan. The metabolomics profile of chitosan in zebrafish has been detected, and the results indicated disturbed amino acid metabolism, the TCA cycle, and glycolysis. Our results demonstrate the potential of comparative metabolite profiling for discovering bioactive metabolites and they highlight the power of chitosan-applied chemical metabolomics to uncover new biological insights. Full article

(This article belongs to the Special Issue Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics)

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Open AccessArticle

NMR-Based Metabolomic Analysis of Plasma in Patients with Adult Congenital Heart Disease and Associated Pulmonary Arterial Hypertension: A Pilot Study

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Metabolites 2022, 12(9), 845; https://doi.org/10.3390/metabo12090845 - 08 Sep 2022

Cited by 3 | Viewed by 1092

Abstract

Patients with unrepaired congenital heart disease (CHD) are prone to pulmonary arterial hypertension (PAH). The ovine pulmonary arterial smooth muscle cells exposed to increased pulmonary blood flow (PBF) exhibited hyperproliferation and metabolic alterations, but the metabolic disorders of patients with CHD and associated PAH (PAH-CHD) have not yet been fully understood. Adult CHD patients were prospectively included and divided into the PAH-CHD group (n = 24) and CHD group (n = 38), while healthy adults were included as healthy control (HC) group (n = 29). Plasma from each subject was prepared for nuclear magnetic resonance (NMR) detection. ¹H-NMR spectra were acquired using 850 MHz NMR spectrometer. A total of 28 metabolites were identified from the NMR spectra and their relative concentrations were calculated and analyzed by multivariate and univariate statistical analyses and metabolic pathway analysis. Receiver operating characteristic (ROC) curve analysis and correlation analysis were performed to identify potential biomarkers and assess their roles in clinical assessment. Multivariate statistical analysis showed that the metabolic profile of PAH-CHD was altered relative to CHD or HC, while that of CHD was altered relative to HC. The identified characteristic metabolites were alanine, glucose, glycine, threonine and lactate, and the areas under the ROC curves (AUCs) were 0.769, 0.808, 0.711, 0.842 and 0.817, respectively. Multivariate ROC curve analysis showed AUCs ranging from 0.895 to 0.955 for the combination of these characteristic metabolites. The correlation analysis indicated that lactate and threonine were significantly correlated with mean pulmonary arterial pressure, pulmonary vascular resistance and N-terminal pro-B-type natriuretic peptide. The increased PBF could trigger global metabolic alterations in patients with CHD, which were more severe in patients with PAH-CHD. The characteristic metabolites have the potential to be biomarkers of PAH-CHD, which could be used for its noninvasive diagnosis, severity and prognosis assessment, thereby improving the management of PAH-CHD. Full article

(This article belongs to the Special Issue Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics)

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Special Issue "Determination and Analysis of Known and Unknown Metabolites in NMR-Based Metabolomics"

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