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"Untargeted metabolomics"

Lucie Kešnerová, Ruben A T Mars, Kirsten M Ellegaard, Michaël Troilo, Uwe Sauer, Philipp Engel
It is presently unclear how much individual community members contribute to the overall metabolic output of a gut microbiota. To address this question, we used the honey bee, which harbors a relatively simple and remarkably conserved gut microbiota with striking parallels to the mammalian system and importance for bee health. Using untargeted metabolomics, we profiled metabolic changes in gnotobiotic bees that were colonized with the complete microbiota reconstituted from cultured strains. We then determined the contribution of individual community members in mono-colonized bees and recapitulated our findings using in vitro cultures...
December 2017: PLoS Biology
Eric D Tague, Allen K Bourdon, Amber MacDonald, Maggie S Lookadoo, Edward D Kim, Wesley M White, Paul D Terry, Shawn R Campagna, Brynn H Voy, Jay Whelan
Zyflamend is a highly controlled blend of 10 herbal extracts that synergistically impact multiple cell signaling pathways with anticancer and anti-inflammatory properties. More recently, its effects were shown to also modify cellular energetics, for example, activation of fatty acid oxidation and inhibition of lipogenesis. However, its general metabolic effects in vivo have yet to be explored. The objective of this study was to characterize the tissue specific metabolomes in response to supplementation of Zyflamend in mice, with a comparison of equivalent metabolomics data generated in plasma from humans supplemented with Zyflamend...
December 11, 2017: Journal of Medicinal Food
Laura Franz, Sebastian Adam, Javier Santos-Aberturas, Andrew W Truman, Jesko Koehnke
The YcaO superfamily of proteins catalyzes the phosphorylation of peptide backbone amide bonds, which leads to the formation of azolines and azoles in ribosomally synthesized and post-translationally modified peptides (RiPPs). Bottromycins are RiPPs with potent antimicrobial activity, and their biosynthetic pathway contains two divergent, stand-alone YcaO enzymes, IpoC and PurCD. From an untargeted metabolomics approach, it had been suggested that PurCD acts with a partner protein to form the 12-membered macroamidine unique to bottromycins...
December 5, 2017: Journal of the American Chemical Society
Alessia Lodi, Achinto Saha, Xiyuan Lu, Bo Wang, Enrique Sentandreu, Meghan Collins, Mikhail G Kolonin, John DiGiovanni, Stefano Tiziani
High-throughput screening of a natural compound library was performed to identify the most efficacious combinatorial treatment on prostate cancer. Ursolic acid, curcumin and resveratrol were selected for further analyses and administered in vivo via the diet, either alone or in combination, in a mouse allograft model of prostate cancer. All possible combinations of these natural compounds produced synergistic effects on tumor size and weight, as predicted in the screens. A subsequent untargeted metabolomics and metabolic flux analysis using isotopically labeled glutamine indicated that the compound combinations modulated glutamine metabolism...
2017: NPJ Precision Oncology
Maxim B Freidin, Helena R R Wells, Tilly Potter, Gregory Livshits, Cristina Menni, Frances M K Williams
BACKGROUND: Fatigue is a sensation of unbearable tiredness that frequently accompanies chronic widespread musculoskeletal pain (CWP) and inflammatory joint disease. Its mechanisms are poorly understood and there is a lack of effective biomarkers for diagnosis and onset prediction. We studied the circulating metabolome in a population sample characterised for CWP to identify biomarkers showing specificity for fatigue. MATERIAL AND METHODS: Untargeted metabolomic profiling was conducted on fasting plasma and serum samples of 1106 females with and without CWP from the TwinsUK cohort...
December 2, 2017: Biochimica et Biophysica Acta
Jia Wu, Wenzhi Yang, Huiqin Pan, Shuai Yao, Wanying Wu, Dean Guo
The geographic impact on the quality of Alismatis Rhizoma (derived from the tuber of Alisma orientale), a reputable diuretic traditional Chinese medicine, has seldom been evaluated. Here a metabolomics-driven approach targeting the bioactive protostane triterpenes was developed, by incorporating ultra high performance liquid chromatography with quadrupole time-of-flight mass spectrometry based untargeted metabolite profiling and multiple reaction monitoring quantitative assay, to probe the triterpene differences between Alismatis Rhizoma samples collected from Sichuan, Fujian, and Jiangxi Provinces...
November 27, 2017: Journal of Separation Science
Aigar Ottas, Dmytro Fishman, Tiia-Linda Okas, Tõnu Püssa, Peeter Toomik, Aare Märtson, Külli Kingo, Ursel Soomets
Atopic dermatitis is a chronic inflammatory disease which usually starts in the early childhood and ends before adulthood. However up to 3% of adults remain affected by the disease. The onset and course of the disease is influenced by various genetic and environmental factors. Although the immune system has a great effect on the outcome of the disease, metabolic markers can also try to explain the background of atopic dermatitis. In this study we analyzed the serum of patients with atopic dermatitis using both targeted and untargeted metabolomics approaches...
2017: PloS One
Charlotte Simmler, James G Graham, Shao-Nong Chen, Guido F Pauli
This perspective article explores the meaning of authenticity in the context of quality assessment of herbal/botanical materials and the challenges associated with discerning adulterations vs. contaminations vs. impurities. Authentic botanicals are by definition non-adulterated, a mutually exclusive relationship that is confirmed through the application of a multilayered set of analytical methods designed to validate the (chemo)taxonomic identity of a botanical and certify that it is devoid of any adulteration...
November 22, 2017: Fitoterapia
Yun-Xia Li, Xiao-Hong Gong, Mei-Chen Liu, Cheng Peng, Peng Li, Yi-Tao Wang
Liver injury induced by Polygonum multiflorum Thunb. (PM) have been reported since 2006, which aroused widespread concern. However, the toxicity mechanism of PM liver injury remained unclear. In this study, the mechanism of liver injury induced by different doses of PM after long-term administration was investigated in rats by metabolomics and traditional approaches. Rats were randomly divided into control group and PM groups. PM groups were oral administered PM of low (10 g/kg), medium (20 g/kg), high (40 g/kg) dose, while control group was administered distilled water...
2017: Frontiers in Pharmacology
Li Zhou, Jin-Di Xu, Shan-Shan Zhou, Hong Shen, Qian Mao, Ming Kong, Ye-Ting Zou, Ya-Yun Xu, Jun Xu, Song-Lin Li
Exploring processing chemistry, in particular the chemical transformation mechanisms involved, is a key step to elucidate the scientific basis in traditional processing of herbal medicines. Previously, taking Rehmanniae Radix (RR) as a case study, the holistic chemome (secondary metabolome and glycome) difference between raw and processed RR was revealed by integrating hyphenated chromatographic techniques-based targeted glycomics and untargeted metabolomics. Nevertheless, the complex chemical transformation mechanisms underpinning the holistic chemome variation in RR processing remain to be extensively clarified...
November 18, 2017: Journal of Chromatography. A
Yunchen Le, Xiaoyan Shen, Hongyan Kang, Qizheng Wang, Kejia Li, Jie Zheng, Yunqiu Yu
Cutaneous T-cell lymphoma (CTCL) is a heterogeneous group of skin-homing T-cell neoplasms. Clinical management is stage based but diagnosis and prognosis could be extremely challenging. The presented study aims to explore the metabolic profiling of CTCL by an accelerated untargeted metabolomics data analysis tool "mummichog" to facilitate the discoveries of potential biomarkers for clinical early-stage diagnosis, prognosis and treatments in CTCL. Ultra-high-performance liquid chromatography-quadrupole time-of-flight (UHPLC-QTOF) based untargeted metabolomics were conducted on the skin and plasma of CTCL mice...
November 21, 2017: Journal of Mass Spectrometry: JMS
H Sun, Y Wang, C Wang, X Xu, Y Wang, H Yan, X Yang
BACKGROUND/OBJECTIVE: The term macrosomia is used to describe neonates with a birth weight of 4000 g or more. Macrosomia is a potential risk factor for obesity and metabolic syndromes in postnatal and adult life, yet little is known about its associations with metabolic difference in the early-age. We performed metabolic profiling of umbilical cord blood to discover differential metabolites of macrosomia. METHODS: We conducted a case-control study of full-term singletons with normal maternal glucose tolerance [50 cases (macrosomia, birth weight ⩾4000 g); 50 controls (normal weight, birth weight 2500-3999 g)]...
November 21, 2017: International Journal of Obesity: Journal of the International Association for the Study of Obesity
Nicholas Alden, Smitha Krishnan, Vladimir Porokhin, Ravali Raju, Kyle McElearney, Alan Gilbert, Kyongbum Lee
Annotation of metabolites remains a major challenge in liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics. The current gold standard for metabolite identification is to match the detected feature with an authentic standard analyzed on the same equipment and using the same method as the experimental samples. However, there are substantial practical challenges in applying this approach to large datasets. One widely used annotation approach is to search spectral libraries in reference databases for matching metabolites; however, this approach is limited by the incomplete coverage of these libraries...
November 20, 2017: Analytical Chemistry
Kerry L Ivey, Eric B Rimm, Peter Kraft, Clary B Clish, Aedin Cassidy, Jonathan Hodgson, Kevin Croft, Brian Wolpin, Liming Liang
High flavonoid consumption can improve vascular health. Exploring flavonoid-metabolome relationships in population-based settings is challenging, as: (i) there are numerous confounders of the flavonoid-metabolome relationship; and (ii) the set of dependent metabolite variables are inter-related, highly variable and multidimensional. The Metabolite Fingerprint Score has been developed as a means of approaching such data. This study aims to compare its performance with that of more traditional methods, in identifying the metabolomic fingerprint of high and low flavonoid consumers...
2017: Journal of Nutritional Science
Jan Václavík, Karlien L M Coene, Ivo Vrobel, Lukáš Najdekr, David Friedecký, Radana Karlíková, Lucie Mádrová, Aleksanteri Petsalo, Udo F H Engelke, Annemiek van Wegberg, Leo A J Kluijtmans, Tomáš Adam, Ron A Wevers
Specific diagnostic markers are the key to effective diagnosis and treatment of inborn errors of metabolism (IEM). Untargeted metabolomics allows for the identification of potential novel diagnostic biomarkers. Current separation techniques coupled to high-resolution mass spectrometry provide a powerful tool for structural elucidation of unknown compounds in complex biological matrices. This is a proof-of-concept study testing this methodology to determine the molecular structure of as yet uncharacterized m/z signals that were significantly increased in plasma samples from patients with phenylketonuria and 3-hydroxy-3-methylglutaryl-CoA lyase deficiency...
November 14, 2017: Journal of Inherited Metabolic Disease
Sandra M Llano, Ana M Muñoz-Jiménez, Claudio Jiménez-Cartagena, Julián Londoño-Londoño, Sonia Medina
The agronomic production systems may affect the levels of food metabolites. Metabolomics approaches have been applied as useful tool for the characterization of fruit metabolome. In this study, metabolomics techniques were used to assess the differences in phytochemical composition between goldenberry samples produced by organic and conventional systems. To verify that the organic samples were free of pesticides, individual pesticides were analyzed. Principal component analysis showed a clear separation of goldenberry samples from two different farming systems...
April 1, 2018: Food Chemistry
Cian Monnin, Parsram Ramrup, Carolann Daigle-Young, Dajana Vuckovic
RATIONALE: Mobile phase additives in LC-MS are used to improve peak shape, analyte ionization efficiency and method coverage. Both basic and acidic mobile phases have been used successfully for negative ESI, but very few systematic investigations exist to date to justify the choice of mobile phase. Acetic acid was previously shown to improve ionization in untargeted metabolomics of urine, but has not been investigated in lipidomics. The goal of this study was to systematically compare the performance of acetic acid to other commonly employed additives in negative ESI-LC-MS lipidomics...
November 6, 2017: Rapid Communications in Mass Spectrometry: RCM
Josep Rubert, Kamila Hurkova, Milena Stranska, Jana Hajslova
Tiger nuts and tiger nut milk are well-known Valencian products, and step-by-step these tubers and the tuber-based beverage are becoming more and more relevant products in international markets. However, the increasing demand and success of Valencian tiger nuts did not allow protected designation of origin (PDO) tuber to supply the domestic and international markets. Therefore, the verification of the geographical origin is highly required. In this research, the main objective was to combine an advance analytical method and chemometrics tools in order to decipher the geographical origin of 45 tiger nut samples from (i) "Xufa de València" PDO and (ii) African samples...
November 3, 2017: Food Additives & Contaminants. Part A, Chemistry, Analysis, Control, Exposure & Risk Assessment
Caroline H Johnson, Antonio F Santidrian, Sarah E LeBoeuf, Michael E Kurczy, Nicholas J W Rattray, Zahra Rattray, Benedikt Warth, Melissa Ritland, Linh T Hoang, Celine Loriot, Jason Higa, James E Hansen, Brunhilde H Felding, Gary Siuzdak
Background: Cancer cells that enter the metastatic cascade require traits that allow them to survive within the circulation and colonize distant organ sites. As disseminating cancer cells adapt to their changing microenvironments, they also modify their metabolism and metabolite production. Methods: A mouse xenograft model of spontaneous tumor metastasis was used to determine the metabolic rewiring that occurs between primary cancers and their metastases. An "autonomous" mass spectrometry-based untargeted metabolomic workflow with integrative metabolic pathway analysis revealed a number of differentially regulated metabolites in primary mammary fat pad (MFP) tumors compared to microdissected paired lung metastases...
2017: Cancer & Metabolism
Emily R Britton, Joshua J Kellogg, Olav M Kvalheim, Nadja B Cech
A critical challenge in the study of botanical natural products is the difficulty of identifying multiple compounds that may contribute additively, synergistically, or antagonistically to biological activity. Herein, it is demonstrated how combining untargeted metabolomics with synergy-directed fractionation can be effective toward accomplishing this goal. To demonstrate this approach, an extract of the botanical goldenseal (Hydrastis canadensis) was fractionated and tested for its ability to enhance the antimicrobial activity of the alkaloid berberine (4) against the pathogenic bacterium Staphylococcus aureus...
November 1, 2017: Journal of Natural Products
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