Untargeted Metabolite Profiling Research Articles

Dynamic changes in the transcriptome and metabolome of pig ovaries across developmental stages and gestation

BackgroundThe ovary is a central organ in the reproductive system that produces oocytes and synthesizes and secretes steroid hormones. Healthy development and regular cyclical change in the ovary is crucial for regulating reproductive processes. However, the key genes and metabolites that regulate ovarian development and pregnancy have not been fully elucidated. This study conducted high-throughput RNA sequencing and untargeted metabolite profiling of the ovarian tissues from Chenghua pigs at four stages, including postnatal day 3 (D3), puberty at the age of about 125 days (Pub), sexual maturity at the age of about 365 days (Y1), and 105 days after pregnancy at the age of about 360 days (Pre).ResultsA total of 9,264 and 1,593 differentially expressed genes (DEGs) were identified during ovarian development and pregnancy. Several key genes involved in ovarian development, including SQLE, HMGCS1, MSMO1, SCARB1, CYP11A1, HSD3B1, HSD17B1, and SERPINE1 were identified. Similarly, LUM, FN1, PLAUR, SELP, SDC1, and VCAN were considered to be associated with pregnancy maintenance. Overexpression of HSD17B1 in granulosa cells significantly upregulated estrogen synthesis-related genes (HSD3B1, CYP11A1, and STAR); meanwhile, overexpression of PLAUR promotes granulosa cell proliferation. Furthermore, 66, 24, 77, and 7 differentially expressed miRNAs (DEMis) were found, leading to the selection of key miRNAs such as ssc-miR-206, ssc-miR-107, ssc-miR-429, ssc-miR-210, and ssc-miR-133a-3p by differential miRNA-targeted mRNA interaction network; meanwhile, ssc-miR-133a-3p was validated to have a targeting relationship with KCNA1 by dual-luciferase reporter systems assay. At the metabolic levels, androstenedione, 17a-hydroxyprogesterone, dehydroepiandrosterone, and progesterone were identified, with their synthesis regulated by these DEGs in the ovarian steroidogenesis pathway. Furthermore, treatment of cells with androstenedione upregulated the expression of HSD3B1, CYP11A1, and STAR.ConclusionsThis study revealed the dynamic changes in the transcriptome and metabolome of pig ovaries across developmental stages and gestation, indicating that it may provide new theoretical insights for improving sow fertility.

Applying infectious clones and untargeted metabolite profiling to characterize citrus tristeza virus-induced stem pitting in citrus

Citrus tristeza virus (CTV) causes economically important stem pitting in sensitive citrus types however the exact mechanisms of stem pitting development in citrus remain unclear. In this study, CTV infectious clones were used to study stem pitting induction in ‘Duncan’ grapefruit and ‘Mexican’ lime. A panel of open reading frame (ORF) replacement clones was generated focusing on the CTV ORFs implicated in stem pitting development and pathogenicity, namely p33, p18, p13 and p23. ORF replacements from severe- and mild-pitting CTV isolates were introduced into a mild-pitting infectious clone (genotype T36) to determine if stem pitting could be induced. A broad range of stem pitting outcomes were observed with ORF p18 (from isolate T3-KB) and ORF p23 (from isolate GFMS12-1.3) associated with enhanced stem pitting development. Metabolomic trends underlying the different stem pitting outcomes were further assessed by untargeted metabolite profiling. In each citrus host, the metabolite profiling identified statistically significant compounds that differed between stem pitting groups. These compounds were mainly phenolic acids and phenolic glycosides and are known to function as antioxidant and stress-signaling molecules. These metabolites can serve as targets for future time-course observations to potentially use mass spectrometry profiling to inform CTV management practices.

Impact of two human milk oligosaccharides and lactose on the faecal microbiome of infants with probable cow's milk allergy.

Cow's milk protein allergy (CMPA) in infancy is associated with intestinal microbial dysbiosis, characterised by low Bifidobacteriaceae levels. The present study aimed to investigate the impact of two human milk oligosaccharides (HMO), lactose (L), and their combination on the faecal microbiome and metabolome of infants with CMPA. Stool samples of 12 term infants with probable CMPA (mean age 4.3 months) were analysed using a validated intestinal fermentation assay (SIFR® technology). For each substrate (i.e. HMO (2'-fucosyllactose [2'-FL] and lacto-N-neotetraose [LNnT]), L and HMO + L), taxonomic microbiome characterisation and untargeted metabolite profiling were performed at multiple timepoints. At baseline, the tested faecal microbiota overall displayed low abundances of Bifidobacteriaceae. Fermentation with either HMO or lactose significantly enriched Bifidobacterium breve, Bifidobacterium longum, Bifidobacterium pseudocatenulatum and, for HMO + L, also Bifidobacterium bifidum. The increase in HMO-utilising bifidobacteria was associated with a significant rise in levels of short-chain fatty acids, aromatic lactic acids and N-acetylated amino acids, with additive effects being observed for HMO + L. The above data suggest that the combination of 2'-FL, LNnT and lactose helps to alleviate the previously reported CMPA-associated intestinal bacterial dysbiosis and induces the production of several beneficial metabolites. The clinical significance of these findings for infants with CMPA requires further investigation.

Untargeted Metabolite Profiling Reveals Acute Toxicity of Pentosidine on Adipose Tissue of Rats.

Background: Pentosidine is an advanced glycation end product that is commonly found in heat-processed foods. Pentosidine has been involved in the occurrence and development of some chronic diseases. It was reported that pentosidine exposure can impair the function of the liver and kidneys. Adipose tissue, as an active endocrine organ, plays an important role in maintaining the normal physiological function of cells. However, the metabolic mechanism that causes pentosidine to induce toxicity in adipose tissue remains unclear. Methods: In the study, thirty male Sprague-Dawley rats were divided into a normal diet group, low dose group, and high dose group. A non-targeted metabolomics approach was used to compare the metabolic profiles of adipose tissue between the pentosidine and normal diet groups. Furthermore, histopathological observation and body weight change analysis were performed to test the results of the metabolomics analysis. Results: A total of forty-two differential metabolites were identified. Pentosidine mainly disturbed twelve metabolic pathways, such as ascorbate and aldarate metabolism, glycine, serine, and threonine metabolism, sulfur metabolism, pyruvate metabolism, etc. Additionally, pyruvic acid was identified as a possible key upregulated metabolite involved in thirty-four metabolic pathways. α-Ketoglutaric acid was named as a probable key downregulated metabolite involved in nineteen metabolic pathways based on enrichment network analysis. In addition, histopathological analysis and body weight changes confirmed the results of the metabolomics analysis. Conclusions: These results provided a new perspective for the molecular mechanisms of adipose tissue toxicity induced by pentosidine.

Untargeted Metabolite Profiling of Wild and In Vitro Propagated Sabah Jewel Orchid Macodes limii J.J. Wood & A.L. Lamb.

Macodes limii J.J. Wood & A.L. Lamb is a terrestrial jewel orchid native to Sabah, recognised for its sparkling golden-yellow venations, uniformly distributed on its leaves. Despite its high ornamental value, the exploration of the plant's medicinal potential remains ambiguous. The current study was conducted to gain a fundamental understanding of the metabolite composition and regulation in M. limii plants from two different growing environments: wild and in vitro cultivation, as well as to analyse their phytochemical contents and antioxidant activity. The metabolite profiling of the M . limii plant extracts through gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis has tentatively identified compounds from various classes including sugars, carbohydrates, sugar alcohols, amino acids, organic acids, phenolic derivatives and lipid and lipid-like compounds. Subsequently, the multivariate statistical analysis confirmed the existence of significant metabolite variations across distinct growth environments. Notably, the leaf extract derived from wild-grown plants displayed the highest levels of total phenolic and flavonoid content, contributing significantly to its higher antioxidant activity as measured by the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. The discovery has offered a fundamental understanding of the metabolites in M. limii jewel orchids, indicating that in vitro regenerated plants may represent a viable alternative for further investigating their therapeutic potential, thus helping to alleviate the impact on wild populations.

Integrative LC-MS and GC-MS metabolic profiling unveils dynamic changes during barley malting

Malting involves complex biochemical transformations affecting sensory and quality attributes. Despite extensive research on storage carbohydrates and proteins in malting, the lack of a detailed metabolic understanding of this process limits our ability to assess and enhance malt quality. This study employed untargeted GC-MS and LC-MS metabolite profiling across six malting timepoints to identify 4980 known metabolites, 82 % of which exhibited significant changes during the malting process. Here we identified stage-dependent metabolic shifts and dynamic chemical classes and pathways between each studied stage. These results can guide the fine-tuning of malting conditions to improve malt quality for beer production and other malt-based applications. Additionally, metabolites with antimicrobial properties were identified, underscoring the interplay between barley and microbial metabolic processes during malting. Further research into these microbial metabolites and cognate microbes may lead to novel malting assessment traits for high-quality and safe malted barley.

A Klebsiella rhizobacterium deregulates the metabolism of phytopathogenic Aspergillus flavus during in-vitro assays and confers protective functions

In previous investigations, we have identified a rhizobacterium (Klebsiella sp. MBE02) that confers host protection against several phytopathogenic fungi. For instance, this rhizobacterium prevents Aspergillus flavus infection and promotes peanut growth and fitness in controlled and field-conditions. The mechanistic basis of the protective function offered by this rhizobacterium is not completely understood. MBE02 directly restricts the growth of the pathogenic fungi, which led us to hypothesize that it may strongly dysregulate the metabolism of A. flavus, and inhibit critical metabolic processes of the fungus, which severely restricts pathogen growth. We have tested this hypothesis by using untargeted metabolite profiling. Sixty-nine A. flavus metabolites accumulated differentially due to the presence of the MBE02. MBE02 could inhibit several important metabolic pathways, which include the biosynthesis of critical primary metabolites such as amino acids and fatty acids. It also impacts energy metabolism of the fungus, and that the accumulation of several structural components, including of the cell wall, were strongly inhibited. MBE02 abrogated the accumulation of disease-causing metabolites in A. flavus, whereas the accumulation of metabolites that inhibit fungal growth were enhanced. On the other hand, A. flavus did not strikingly impact the accumulation of metabolites of the MBE02. Our investigation supports the hypothesis that Klebsiella sp. MBE02 mediates protective function by directly impairing the pathogen’s metabolism.

Combined transcriptome and metabolome analysis identifies triterpenoid-induced defense responses in Myzus persicae Sülzer-infested peach.

Piercing/sucking insects such as green peach aphid (GPA) (Myzus persicae) cause direct damage by obtaining phloem nutrients and indirect damage by spreading plant viruses. To investigate the response of peach trees (Prunus persica) to aphids, the leaf transcriptome and metabolome of two genotypes with different sensitivities to GPA were studied. The gene expression of aphid-susceptible plants infested with aphids was similar to that of control plants, whereas the gene expression of aphid-resistant plants infested with aphids showed strong induced changes in gene expression compared with control plants. Furthermore, gene transcripts in defense-related pathways, including plant-pathogen interaction, MAPK signaling, and several metabolic pathways, were strongly enriched upon aphid infestation. Untargeted secondary metabolite profiling confirmed that aphid infestation induced larger changes in aphid-resistant than in aphid-susceptible peaches. Consistent with transcriptomic alterations, nine triterpenoids showed highly significant GPA-induced accumulation in aphid-resistant peaches, whereas triterpenoid abundance remained predominantly unchanged or undetected in aphid-susceptible peaches. Furthermore, some types of transcription factors (including WRKYs, ERFs, and NACs) were strongly induced upon GPA infestation in aphid-resistant, but not in aphid-susceptible peaches. These results suggested that the accumulation of specialized triterpenoids and the corresponding pathway transcripts may play a key role in peach GPA resistance.

Untargeted Metabolomics and Gut Microbiota Modulation Study of Fermented Brown Rice for Obesity.

Obesity or excess adipose tissue mass increases the risk of heart disease, hypertension, and diabetes. Obesity might be prevented by consuming plant-based probiotic fermented foods. This study aimed to determine whether adding Pediococcus acidilactici MNL5 to fermented brown rice (FBR) enhances its metabolites, lipase activity, and antioxidant efficiency. UHPLC-Q-TOF-MS/MS analysis revealed significant changes in untargeted metabolite profiles, while, compared with those of raw brown rice (RBR), FBR contained more antioxidant and lipase inhibitors. We evaluated the FBR in HFD (high-fat-diet)-induced obese mice by employing biochemical, histological, gut microbiome, and serum metabolomics approaches. FBR MD (250 mg/kg) decreased body weight (BW) and fat content compared with RBR. With subsequent FBR MD, mice fed a HFD may have reduced serum lipid levels. A HFD with a mid-dose FBR improved the gut microbiota diversity, composition, and structure; reduced the abundance of obesity-related genera such as Helicobacter, Clostridium, and Desulfovibrio; and promoted the abundance of beneficial genera such as Bifidobacterium, Akkermansia, and Lactobacillus, which are inversely correlated with BW, total cholesterol, TG, LDL-C, and HDL-C. In addition, FBR MD has been associated with increased levels of palmitic acid, EPA, oleic acid, α-linolenic acid, indole, dodecanoic acid, and amino acids. FBR, in its entirety, has exhibited promise as a functional material for ameliorating obesity.

Untargeted metabolite profiling of Aggregatum onion cultivars: Insights from GC-MS based metabolomics studies

Allium cepa, commonly known as onion, is renowned for its culinary and medicinal properties. This article investigates the phytochemical composition of four aggregatum onion varieties using preliminary phytochemical screening and gas chromatography-mass spectrometry (GC-MS) analysis. The study reveals diverse metabolites, including hydrocarbons, aldehydes, terpenoids, and organosulfur compounds, with variations observed among the onion varieties. Significant proportions of compounds such as diisooctyl phthalate, hexanol, and nobilitin, possessing various pharmacological activities like antimicrobial and antioxidant properties, were identified. The research emphasizes the importance of understanding onion phytochemistry, particularly given its widespread cultivation and consumption, notably in regions like Tamil Nadu, India. The identified bioactive compounds shed light on different onion varieties’ unique attributes and potential health benefits. By elucidating onion bulb metabolite profiles using advanced techniques like GC-MS, this study contributes to understanding the phytochemical diversity within Allium cepa species. These findings lay the groundwork for future research into the medicinal and nutritional advantages of onions and support targeted breeding (selective breeding) programs to enhance health-promoting compounds in onion varieties. Overall, this study underscores onions’ significance as a culinary staple and a valuable source of diverse bioactive compounds with pharmacological potential.

Insights into seed coats of nine cultivars of Australian lupin: Unravelling LC-QTOF MS-based biochemical profiles, nutritional, functional, antioxidant, and antidiabetic properties together with rationalizing antidiabetic mechanism by in silico approaches

Lupins, and other legumes, have attained international interest due to their reported remarkable health benefits. Currently, the seed coats are discarded as waste or animal feed. The research presented here summarizes the potential for incorporating the seed coats into ‘whole grain’ foods. We aimed to identify metabolites found in the seed coats of nine commercial Australian cultivars of lupin (Lupinus angustifolius and L. albus species), and to evaluate and compare their functional, nutritional, antioxidant, and antidiabetic properties, along with in silico exploration of mechanisms of action for selected identified secondary metabolites. The seed coats were found to contain 79 to 90% dietary fibers and substantial quantity of essential macrometals. LC-QTOF MS-based, untargeted bioactive metabolite profiling explored a total of 673 chemical entities, and identified 63 bioactive secondary metabolites including: biophenols, unsaturated fatty acids, triterpenoids, alkaloids, and dietary prebiotics (insoluble fibers). The seed coats from these nine cultivars show substantial antioxidant activity. The cultivars of L. angustifolius inhibit α-amylase and α-glucosidase significantly in vitro. Moreover, in silico docking and dynamic simulation along with ADME/T analysis suggest that quercetin 3-methyl ether and 8-C-methylquercetin 3-methyl ether as molecules, novel in lupin seed coats, are responsible for the α-amylase and α-glucosidase inhibition. The findings indicated that lupin seed coats might be beneficial food components, rather than be discarded as ‘mill waste’

Impact of Varying Dietary Calcium Contents on the Gut Metabolomics of Yunnan Semi-Fine Wool Sheep (Ovis aries).

Yunnan semi-fine wool (YSFW) is a recently developed dual-purpose (meat and wool) sheep breed mainly found in Yunnan Province, China. Moreover, dietary calcium is essential for animal health and productivity. The current experiment aimed to investigate the impact of dietary calcium on sheep gut metabolite profile. For this, thirty YSFW rams (male, age = 10 months, and body weight = 40.37 ± 0.49 kg) were randomized into three groups (n = 10 rams/group), followed by a completely randomized design, and the groups were allotted to one of three dietary calcium levels (Q_1 = 0.50%, Q_3 = 0.73%, and Q_5 = 0.98% on a dry basis). The rams were fed ad libitum by feeding twice a day (at 08:00 and 17:00 h/day) throughout the experimental period (44 day). On the 21st day of the experiment, fecal samples were collected from 27 rams (9/group) and untargeted metabolite profiling was performed by using ultra-performance liquid chromatography. The PCA plot showed that the Q_5 group metabolites were clustered more tightly than for Q_1 and Q_3, respectively. The tightly clustering molecules were mainly alkaloids and their derivatives, benzenoids, lignans and related compounds, lipids, nucleotides, organic acids, and nitrogenous-based derivatives. According to the Kyoto Encyclopedia of Genes and Genomes pathway analysis, these molecules potentially contribute to metabolic pathways, biosynthesis of secondary metabolites, proteinaceous compounds, and the metabolism of the protein derivatives, particularly amino acids. The PLS-DA plots revealed a significant difference between the Q_1, Q_3, and Q_5 groups, suggesting that Q_5 had a clear separation across the groups. Based on the metabolomic analysis, feeding different levels of dietary calcium significantly changed the metabolomic profile of YSFW rams, which primarily entails metabolic pathways such as energy, protein, and lipid metabolism.

Associations of neighborhood sociodemographic environment with mortality and circulating metabolites among low-income black and white adults living in the southeastern United States

BackgroundResiding in a disadvantaged neighborhood has been linked to increased mortality. However, the impact of residential segregation and social vulnerability on cause-specific mortality is understudied. Additionally, the circulating metabolic correlates of neighborhood sociodemographic environment remain unexplored. Therefore, we examined multiple neighborhood sociodemographic metrics, i.e., neighborhood deprivation index (NDI), residential segregation index (RSI), and social vulnerability index (SVI), with all-cause and cardiovascular disease (CVD) and cancer-specific mortality and circulating metabolites in the Southern Community Cohort Study (SCCS).MethodsThe SCCS is a prospective cohort of primarily low-income adults aged 40–79, enrolled from the southeastern United States during 2002–2009. This analysis included self-reported Black/African American or non-Hispanic White participants and excluded those who died or were lost to follow-up ≤ 1 year. Untargeted metabolite profiling was performed using baseline plasma samples in a subset of SCCS participants.ResultsAmong 79,631 participants, 23,356 deaths (7214 from CVD and 5394 from cancer) were documented over a median 15-year follow-up. Higher NDI, RSI, and SVI were associated with increased all-cause, CVD, and cancer mortality, independent of standard clinical and sociodemographic risk factors and consistent between racial groups (standardized HRs among all participants were 1.07 to 1.20 in age/sex/race-adjusted model and 1.04 to 1.08 after comprehensive adjustment; all P < 0.05/3 except for cancer mortality after comprehensive adjustment). The standard risk factors explained < 40% of the variations in NDI/RSI/SVI and mediated < 70% of their associations with mortality. Among 1110 circulating metabolites measured in 1688 participants, 134 and 27 metabolites were associated with NDI and RSI (all FDR < 0.05) and mediated 61.7% and 21.2% of the NDI/RSI-mortality association, respectively. Adding those metabolites to standard risk factors increased the mediation proportion from 38.4 to 87.9% and 25.8 to 42.6% for the NDI/RSI-mortality association, respectively.ConclusionsAmong low-income Black/African American adults and non-Hispanic White adults living in the southeastern United States, a disadvantaged neighborhood sociodemographic environment was associated with increased all-cause and CVD and cancer-specific mortality beyond standard risk factors. Circulating metabolites may unveil biological pathways underlying the health effect of neighborhood sociodemographic environment. More public health efforts should be devoted to reducing neighborhood environment-related health disparities, especially for low-income individuals.

Untargeted metabolomics, optimization of microwave-assisted extraction using Box-Behnken design and evaluation of antioxidant, and antidiabetic activities of sugarcane bagasse.

The fruit wastes, in particular agricultural wastes, are considered potential and inexpensive sources of bioactive compounds. The current study was aimed at the preparation of an optimized extract of sugarcane bagasse using microwave-assisted extraction (MAE) technology and comparative evaluation of chemical composition, antioxidant, and antidiabetic activities with extract prepared through maceration technique. Box-Behnken Design (BDD) with response surface methodology was applied to observe interactions of three independent variables (ethanol concentrations [%], microwave power [W], and extraction time [min]) on the dependent variables (total phenolic content [TPC] and antioxidant status via 2,2-diphenyl-1-picrylhydrazyl [DPPH] to establish optimal extraction conditions. The ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) analysis was applied for untargeted metabolite profiling, and in vitro assays were used for evaluation of the antidiabetic and antioxidant potential of the extract. Moreover, an in silico study was used to predict the interaction of five dominant compounds from the UHPLC-Q-TOF-MS profile against the dipeptidyl peptidase-IV (DPP-IV) enzyme. The optimal conditions for the extraction were established at 60% (v/v) ethanol, 500 W microwave power, and 5 min time with TPC 12.83 ± 0.66 mg GAE/g d.w. and DPPH 45.09 ± 0.07%. The UHPLC-Q-TOF-MS analysis revealed the presence of a total of 106 compounds in the extract. Moreover, the extract prepared through MAE technology presented higher TPC and DPPH findings than the extract prepared through maceration. Similarly, the extract was also found with good antidiabetic activity by inhibiting the DPP-IV enzyme which was also rectified theoretically by a molecular docking study. The current study presents a sustainable and an optimized approach for the preparation of sugarcane bagasse extract with functional phytoconstituents and higher antidiabetic and antioxidant activities.

A metabolomics analysis of interspecies and seasonal trends in ruminant milk: The molecular difference between bovine, caprine, and ovine milk

Ruminant milk composition can be affected by many factors, primarily interspecies differences, but also environmental factors (e.g., season, feeding system, and feed composition). Pasture-based feeding systems are known to be influenced by seasonal effects on grass composition. Spring pasture is rich in protein and low in fiber compared with late-season pasture, potentially inducing variability in the composition of some milk metabolites across the season. This study aimed to investigate interspecies and seasonal differences in the milk metabolome across the 3 major commercial ruminant milk species from factories in New Zealand: bovine, caprine, and ovine milk. Samples of bovine (n = 41) and caprine (n = 44) raw milk were collected monthly for a period of 9 mo (August 2016-April 2017), and ovine milk samples (n = 20) were collected for a period of 5 mo (August 2016-January 2017). Milk samples were subjected to biphasic extraction, and untargeted metabolite profiling was performed using 2 separate liquid chromatography high-resolution mass spectrometry analytical methods (polar metabolites and lipids). Major differences in the milk metabolome were observed between the 3 ruminant species, with 414 of 587 (71%) polar metabolite features and 210 of 233 (87%) lipid features being significantly different between species. Significant seasonal trends were observed in the polar metabolite fraction for bovine, caprine, and ovine milk (17, 24, and 32 metabolites, respectively), suggesting that the polar metabolite relative intensities of ovine and caprine milk were more susceptible to changes within seasons than bovine milk. We found no significant seasonal difference for the triglycerides (TG) species measured in bovine milk, whereas 3 and 52 TG species changed in caprine and ovine milk, respectively, across the seasons. In addition, 4 phosphatidylcholines and 2 phosphatidylethanolamines varied in caprine milk within the season, and 8 diglycerides varied in ovine milk. The interspecies and seasonal metabolite differences reported here provide a knowledge base of components potentially linked to milk physiochemical properties, and potential health benefits of New Zealand pasture-fed dairy ingredients.

A traditional fermented bamboo shoot reduces intracellular fat accumulation and promotes fat browning in differentiated 3T3‐L1 adipocyte cells through the activation of the AMPK signaling pathway

AbstractFunctional foods, such as fermented bamboo shoots, have a long history of consumption among the ethnic communities in northeast India. These locally fermented bamboo shoots contain a wealth of beneficial microbes and metabolites that can help combat metabolic syndromes like obesity. However, the precise effects and mechanism behind fermented bamboo shoot products and their anti‐obesity properties remain unknown. This study aims to explore the different types of fermented bamboo shoot products to determine their potential anti‐obesity effects as well as to analyze their microbial diversity and metabolite profiles. Using both culture‐dependent and culture‐independent methods, we found a high abundance of lactic acid bacteria from the Firmicutes and Proteobacteria phyla in the sample. Gas chromatography–mass spectrometry (GC–MS) based untargeted metabolite profiling detected several aroma‐active compounds, bioactive metabolites, short‐chain fatty acids, and essential amino acids in the samples. The water extract derived from a particular type of fermented bamboo shoot, Melye‐amiley, was found to significantly reduce intracellular lipid accumulation in cultured 3T3‐L1 cells. In addition, this extract increased the expression of lipolytic (hormone‐sensitive lipase, lipoprotein lipase, and adipose triglyceride lipase) and browning regulator genes (uncoupling protein [UCP1], PRDM16, and PGC1‐alpha). By activating the AMPK signaling pathway, the water extract from Melye‐amiley also upregulated thermogenic protein expression and promoted mitochondrial biogenesis and fatty acid β‐oxidation. These findings suggest that fermented bamboo shoot extract has promising anti‐obesity effects by boosting energy expenditure in white adipocytes. Future research is necessary to identify the active ingredient(s) that may lead to new therapies to treat obesity.

Comprehensive mass spectrometric metabolomic profiling of a chemically diverse collection of plants of the Celastraceae family

Natural products exhibit interesting structural features and significant biological activities. The discovery of new bioactive molecules is a complex process that requires high-quality metabolite profiling data to properly target the isolation of compounds of interest and enable their complete structural characterization. The same metabolite profiling data can also be used to better understand chemotaxonomic links between species. This Data Descriptor details a dataset resulting from the untargeted liquid chromatography-mass spectrometry metabolite profiling of 76 natural extracts of the Celastraceae family. The spectral annotation results and related chemical and taxonomic metadata are shared, along with proposed examples of data reuse. This data can be further studied by researchers exploring the chemical diversity of natural products. This can serve as a reference sample set for deep metabolome investigation of this chemically rich plant family.

Metabolic diversity, biosynthetic pathways, and metabolite biomarkers analysed via untargeted metabolomics and the antioxidant potential reveal for high temperature tolerance in tomato hybrid

High-temperature tolerant varieties/hybrids of tomato overcome stress-related changes due to their intrinsic cellular metabolic capabilities. We have used untargeted metabolite profiling and comparative biochemical and biological analyses of high temperature tolerant (HTT) tomato hybrid VRNTH18283 and sensitive (HTS) VRNTH19072 to decipher altered metabolic pathways and biomarker metabolites which were linked with enhanced antioxidant activity in HTT fruits. Parameters like fruit weight, yield per plant and key biochemical determinants viz. total soluble sugar (TSS), titratable acidity, ascorbic acid and lycopene content were significantly high in HTT hybrid compared to HTS. Metabolomics revealed upregulated metabolite diversity in HTT fruit extract (11,453 m/z features) as compared to 8834 m/z features in HTS. Statistical analysis revealed 423 differentially up-regulated and 410 down-regulated metabolite features. Multivariate data analyses showed sample discrimination based on distinct phytochemical diversification. Functionally annotated metabolite features showed enrichment in metabolic pathways including linoleic and linolenic acid metabolism, monoterpenoids biosynthesis and degradation, cutin, suberin and wax biosynthesis, and sphingolipids metabolism. Metabolite features were categorized in benzamides, amino acids, sugars, nucleotides, sterols, glycosides, phenylacetaldehydes, indoles, tryptamines and organic acids as major compound classes. Among 22 potentially discriminatory metabolites obtained from OPLS-DA model, all including prominently abundant solasodine, thiamine diphosphate, L-tryptophan, folic acid, lycopene, dihydrozeatin, myricetin, tomatidine, chlorogenic acid and α-tocotrienol were classified as metabolite biomarkers and were correlated with enhanced antioxidant activity. The study revealed that the altered physicochemical profile, increased metabolite compositional diversity and discriminatory metabolite biomarkers are liable for improved performance of the hybrid HTT VRNTH18283 against the negative impact of high temperature in comparison to HTS VRNTH19072.

Metabolites Profile of Extracts and Fractions of Erythroxylum mexicanum Kunth by UHPLC-QTOF-MS/MS and its Antibacterial, Cytotoxic and Nitric Oxide Inhibitory Activities.

The present study shows the untargeted metabolite profiling and in vitro antibacterial, cytotoxic, and nitric oxide (NO) inhibitory activities of the methanolic leaves extract (MLE) and methanolic stem extract (MSE) of Erythroxylum mexicanum, as well as the fractions from MSE. Using ultra-high performance liquid chromatography/quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), a total of 70 metabolites were identified; mainly alkaloids in the MLE, while the MSE showed a high abundance of diterpenoids. The MSE fractions exhibited differential activity against Gram-positive bacteria. Notably, the hexane fraction (HSF) against Streptococcus pyogenes ATCC 19615 (MIC=62.5 μg/mL) exhibited a bactericidal effect. The MSE fractions exhibited cytotoxicity against all cancer cell lines tested, with selectivity towards them compared to a noncancerous cell line. Particularly, the HSF and chloroform fraction (CSF) showed the highest cytotoxicity against prostate cancer (PC-3) cells, with IC50 values of 19.9 and 18.1 μg/mL and selectivity indexes of 3.8 and 4.2, respectively. Both the HSF and ethyl acetate (EASF) fractions of the MSE inhibited NO production in RAW 264.7 macrophages, with NO production percentages of 50.0 % and 51.7 %, respectively, at a concentration of 30 μg/mL. These results indicated that E. mexicanum can be a source of antibacterial, cytotoxic, and anti-inflammatory metabolites.

Dietary patterns, untargeted metabolite profiles and their association with colorectal cancer risk

We investigated data-driven and hypothesis-driven dietary patterns and their association to plasma metabolite profiles and subsequent colorectal cancer (CRC) risk in 680 CRC cases and individually matched controls. Dietary patterns were identified from combined exploratory/confirmatory factor analysis. We assessed association to LC–MS metabolic profiles by random forest regression and to CRC risk by multivariable conditional logistic regression. Principal component analysis was used on metabolite features selected to reflect dietary exposures. Component scores were associated to CRC risk and dietary exposures using partial Spearman correlation. We identified 12 data-driven dietary patterns, of which a breakfast food pattern showed an inverse association with CRC risk (OR per standard deviation increase 0.89, 95% CI 0.80–1.00, p = 0.04). This pattern was also inversely associated with risk of distal colon cancer (0.75, 0.61–0.96, p = 0.01) and was more pronounced in women (0.69, 0.49–0.96, p = 0.03). Associations between meat, fast-food, fruit soup/rice patterns and CRC risk were modified by tumor location in women. Alcohol as well as fruit and vegetables associated with metabolite profiles (Q2 0.22 and 0.26, respectively). One metabolite reflecting alcohol intake associated with increased CRC risk, whereas three metabolites reflecting fiber, wholegrain, and fruit and vegetables associated with decreased CRC risk.