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Vicia faba L. is a leguminous plant with seeds rich in nutritional compounds, such as polyphenols and L-dopa, a dopamine precursor and first-line treatment for Parkinson's symptoms. Recently, its by-products have been revalued as a sustainable source of bioactive compounds. In this study, aqueous extracts of Lucan broad bean pod valves (BPs) were characterized to evaluate their potential use as adjuvants in severe Parkinson's disease. L-dopa content, quantified by LC-UV, was much higher in BPs than in seeds (28.65 mg/g dw compared to 0.76 mg/g dw). In addition, vicine and convicine, the metabolites responsible for favism, were not detected in pods. LC-ESI/LTQ-Orbitrap/MS2 allowed the identification of the major polyphenolic compounds, including quercetin and catechin equivalents, that could ensure neuroprotection in Parkinson's disease. ESI(±)-FT-ICR MS was used to build 2D van Krevelen diagrams; polyphenolic compounds and carbohydrates were the most representative classes. The neuroprotective activity of the extracts after MPP+-induced neurotoxicity in SH-SY5Y cells was also investigated. BP extracts were more effective than synthetic L-dopa, even at concentrations up to 100 µg/mL, due to the occurrence of antioxidants able to prevent oxidative stress. The stability and antioxidant component of the extracts were then emphasized by using naturally acidic solutions of Punica granatum L., Ribes rubrum L., and gooseberry (Phyllanthus emblica L.) as extraction solvents. [ABSTRACT FROM AUTHOR]

Indoor production of basil (Ocimum basilicum L.) is influenced by light spectrum, photosynthetic photon flux density (PPFD), and the photoperiod. To investigate the effects of different lighting on growth, chlorophyll content, and secondary metabolism, basil plants were grown from seedlings to fully expanded plants in microcosm devices under different light conditions: (a) white light at 250 and 380 μmol·m−2·s−1 under 16/8 h light/dark and (b) white light at 380 μmol·m−2·s−1 under 16/8 and 24/0 h light/dark. A higher yield was recorded under 380 μmol·m−2·s−1 compared to 250 μmol·m−2·s−1 (fresh and dry biomasses 260.6 ± 11.3 g vs. 144.9 ± 14.6 g and 34.1 ± 2.6 g vs. 13.2 ± 1.4 g, respectively), but not under longer photoperiods. No differences in plant height and chlorophyll content index were recorded, regardless of the PPFD level and photoperiod length. Almost the same volatile organic compounds (VOCs) were detected under the different lighting treatments, belonging to terpenes, aldehydes, alcohols, esters, and ketones. Linalool, eucalyptol, and eugenol were the main VOCs regardless of the lighting conditions. The multivariate data analysis showed a sharp separation of non-volatile metabolites in apical and middle leaves, but this was not related to different PPFD levels. Higher levels of sesquiterpenes and monoterpenes were detected in plants grown under 250 μmol·m−2·s−1 and 380 μmol·m−2·s−1, respectively. A low separation of non-volatile metabolites based on the photoperiod length and VOC overexpression under longer photoperiods were also highlighted. [ABSTRACT FROM AUTHOR]

Due to the increasing use of Physalis alkekengi L. as a food supplement and starting material for tea preparation, a comprehensive analysis of green extracts was performed. Two different extraction methods were applied to yellow Physalis alkekengi L. fruit and calyx and compared: hydroalcoholic extraction and decoction. Characterization of the metabolome of the calyx and fruit of yellow Physalis alkekengi L. was performed by LC-ESI/LTQOrbitrap/MS followed by LC-ESI/LTQOrbitrap/MS/MS to identify 58 phytocompounds using the two different extraction techniques. Subsequently, through preliminary spectrophotometric assays followed by cell studies, the antioxidant activity of the different Physalis alkekengi L. extracts were evaluated. It was found that Physalis alkekengi L. extracts are a good source of metabolites such as flavonoids, organic acids, phenylpropanoids, physalins and carotenoids, with various biological activities, in particular, antioxidant activity capable of reducing the production of free radicals in intestinal Caco-2 cells. For the first time, an integrated approach (metabolomics approach and antioxidant evaluation) was applied to the study of Physalis alkekengi green extracts and decoctions, the green extraction method mostly used in herbal preparations. An interesting finding was the high antioxidant activity shown by these extracts. [ABSTRACT FROM AUTHOR]

In August 2020, the Eruca sativa cultivar "Rucola della Piana del Sele" obtained from the European Union the prestigious PGI (protected geographical indication) label, which certifies the uniqueness of its characteristics and increases its prestige both nationally and, above all, internationally. This plant is recognized as a product of excellence, with a unique flavor and unmistakable aroma. Therefore, since there are no methods to characterize the PGI product, a metabolomic approach was applied to characterize E. sativa grown in the Piana del Sele and different geographical areas. As E. sativa has very wide cultivation, this study sought to compare the metabolite profiles of rocket grown in Piana del Sele, Bergamo, and Brescia, as well as in Switzerland, making a comparison also with the metabolite profile of E. sativa grown spontaneously. To determine the best procedure to distinguish "Rucola della Piana del Sele" from the others, different extraction procedures were carried out using different solvents and fresh or freeze-dried plant matrices. The different extracts were analyzed by liquid chromatography coupled with high-resolution mass spectrometry experiments, using chemometric analyses to identify biomarker metabolites that characterize the PGI product. The LC-ESI-Q-Exactive-MS/MS profiles of methanol and hydroalcoholic extracts of different cultivars of E. sativa were found to be rich in bioactive compounds such as glucosinolates, glycosylated flavonoids, fatty acids, and lipids. The LCMS data were analyzed by principal component analysis (PCA); the score scatter plot shows significant separation among Eruca samples grown in different geographical areas. In detail, loading the scatter plot revealed Eruca grown in Piana del Sele to be richer than other cultivars in glycosylated quercetin 3,3′,4′-O-triglucoside (7), quercetin-3,4′-O-diglucoside-3′-O-(6-sinapoyl-glucoside) (10), and quercetin diglucoside (30). Finally, considering the biological interest in erucin, the myrosinase product of glucoerucin, the latter was quantified in the extracts by LC-ESI/QTrap/MS/MS using the multiple reaction monitoring (MRM) method; E. sativa from Piana del Sele showed the highest content of glucoerucin. [ABSTRACT FROM AUTHOR]

Indoor farming of basil (Ocimum basilicum L.) under artificial lighting to support year-round produce demand is an area of increasing interest. Literature data indicate that diverse light regimes differently affect downstream metabolic pathways which influence basil growth, development and metabolism. In this study, basil was grown from seedlings to fully developed plants in a microcosm, an innovative device aimed at growing plants indoor as in natural conditions. Specifically, the effects of white (W) and blue-red (BR) light under a photosynthetic photon flux density of 255 μmol m−2 s−1 on plant growth, photochemistry, soluble nutrient concentration and secondary metabolism were investigated. Plants grew taller (41.8 ± 5.0 vs. 28.4 ± 2.5 cm) and produced greater biomass (150.3 ± 24.2/14.7 ± 2.0 g vs. 116.2 ± 28.3/12.3 ± 2.5 g fresh/dry biomass) under W light compared to BR light. The two lighting conditions differently influenced the soluble nutrient concentration and the translocation rate. No photosynthetic stress was observed under the two lighting regimes, but leaves grown under W light displayed higher levels of maximum quantum yield of PSII and electron transport rate. Sharp differences in metabolic patterns under the two lighting regimes were detected with higher concentrations of phenolic compounds under the BR light. [ABSTRACT FROM AUTHOR]

Among the environmental factors, seasonality is the one which most affects the metabolome of a plant. Depending on the harvest season, the plant may have a variable content of certain metabolites and thus may have different biological properties. Foeniculum vulgare is an annual plant whose cultivation creates large amounts of waste rich in bioactive compounds. The present investigation was performed with the aim of determining the amount of biologically active compounds in F. vulgare wastes obtained from varieties of different seasonality. Ten polyphenolic compounds were quantified in the little stems and leaves of Tiziano, Pegaso, and Preludio cultivars by ultra performance liquid chromatography (UPLC) hyphenated to QTRAP mass spectrometry by using the MRM (multiple reaction monitoring) method. The antioxidant activity of hydroalcoholic extracts was then evaluated using TEAC and DPPH spectrophotometric assays, followed by a multivariate statistical analysis to determine the correlation between metabolite expression and antioxidant activity. The Preludio variety, grown in summer, showed a higher content of bioactive compounds, which guarantees it a better antioxidant power; kaempferol 3-O-glucuronide, quercetin 3-O-glucuronide, and quercetin 3-O-glucoside are the polyphenolic compounds that could be mainly responsible for the antioxidant effect of fennel. The PLS chemometric model, which correlated quantitative data obtained by a sensitive and selective LC-ESI-QTrap-MS/MS analysis of antioxidant activity, resulted in a selective tool to detect the compounds responsible for the activity shown by the extracts in chemical tests. [ABSTRACT FROM AUTHOR]

Using a multi-analytical approach, this paper aimed to investigate the effect of apple juice enrichment with Arbutus unedo and Diospyros kaki fruits, Myrtus communis berry extract, Acca sellowiana, or Crocus sativus flower by-products on both bioactive compounds content and antioxidant activity. Physico-chemical parameters, vitamin C, sugars, organic acids, total polyphenol content, antioxidant activity, and sensory attributes were evaluated. An LC-PDA/MS QTof analysis allowed for the identification of 80 different phenolic compounds. The highest polyphenol content (179.84 and 194.06 mg of GAE/100 g fw) and antioxidant activity (CUPRAC, 6.01 and 7.04 mmol of Fe2+/100 g fw) were observed in products with added A. sellowiana and D. kaki, respectively. Furthermore, the study showed a positive correlation between polymeric procyanidins and antioxidant activity (0.7646–0.8539). The addition of A. unedo fruits had a positively significant influence on the increment of vitamin C (23.68 ± 0.23 mg/100 g fw). The obtained products were attractive to consumers, especially those with 0.1% C. sativus flower juice, M. communis berry extract, and persimmon D. kaki fruits. The synergy among the different analytical techniques allowed us to obtain a complete set of information, demonstrating that the new apple smoothies were enriched in both different beneficial molecules for human health and in antioxidant activity. [ABSTRACT FROM AUTHOR]

Myrtle liqueur production generates high amounts of by-products that can be employed for the extraction of bioactive compounds. Bio-based, non-toxic and biodegradable solvents (ethyl acetate and 2-methyltetrahydrofuran), and a mechanical extraction were applied to myrtle seeds, by-products of the liqueur production, to extract oils rich in phenolic compounds. The oils obtained were characterized for yield, peroxide value (PV), lipid composition, and total phenolic concentration (TPC). The phenolic profile of the oils, determined by LC-MS, the antioxidant activity, and the oxidative stability were also analyzed. A validated UHPLC-ESI-QTRAP-MS/MS analytical method in multiple reaction monitoring (MRM) mode was applied to quantify myricetin and its main derivatives in myrtle oils. The results pointed out clear differences among extraction methods on myricetin concentration. The oxidative stability of myrtle oils was studied with electron paramagnetic resonance (EPR) spectroscopy highlighting the effect of the extraction method on the oxidation status of the oils and the role of phenolic compounds in the evolution of radical species over time. A principal component analysis applied to LC-MS data highlighted strong differences among phenolic profiles of the oils and highlighted the role of myricetin in the oxidative stability of myrtle oils. Myrtle oil, obtained from the by-products of myrtle liqueur processing industry, extracted with sustainable and green methods might have potential application in food or cosmetic industries. [ABSTRACT FROM AUTHOR]

The huge interest in the health-related properties of plant polyphenols to be applied in food and health-related sectors has brought about the development of sensitive analytical methods for metabolomic characterization. Olive leaves constitute a valuable waste rich in polyphenols with functional properties. A (HR)LC-ESI-ORBITRAP-MS analysis with a multivariate statistical analysis approach using PCA and/or PLS-DA projection methods were applied to identify polyphenols in olive leaf extracts of five varieties from the Apulia region (Italy) in two different seasonal times. A total of 26 metabolites were identified, further finding that although metabolites are common among the different cultivars, they differ in the relative intensity of each peak and within each cultivar in the two seasonal periods taken into consideration. The results of the total phenol contents showed the highest content in November for Bambina and Cima di Mola varieties (1816 and 1788 mg/100 g, respectively), followed by Coratina, Leccino, and Cima di Melfi; a similar trend was found for the antioxidant activity and RapidOxy evaluations by reaching in Bambina values of 45 mmol TE/100 g and 85 min of induction time. [ABSTRACT FROM AUTHOR]

Foeniculum vulgare is a perennial aromatic plant whose cultivation produces large amounts of waste rich in bioactive compounds with promising anti-inflammatory activities. Nine selected metabolites were quantified through Ultra Performance Liquid Chromatography (UPLC) hyphenated to QTRAP mass spectrometry by using MRM (multiple reaction monitoring) was performed on four parts of fennel: bulb, stem, little stem, and leaf. Analysis revealed significant differences in the amount of quantified metabolites, suggesting that little stem and leaf are the most valuable parts of the waste. Phenolic acids and glycosylated flavonoids were quantified for their known possible anti-inflammatory activities; in fact, due to this reason their ability to inhibit COX-1 and COX-2 isoforms was evaluated through a fluorometric assay, resulting in specific inhibitors of COX-2 at certain concentrations. In conclusion, as the leaf of fennel may be beneficial to human health, clinical studies should include it in nutraceuticals or functional foods for human consumption. [ABSTRACT FROM AUTHOR]

This study aimed to assess and correlate the phenolic content and the antioxidant activity of the methanol extracts of the stems, roots, flowers, and leaves of Echinops spinosus L. from north-eastern Algeria. Qualitative analysis was performed by high-resolution mass spectrometry (HR) LC-ESI-Orbitrap-MS and (HR) LC-ESI-Orbitrap-MS/MS). Forty-five compounds were identified in the methanol extracts; some are described for the first time in E. spinosus. Targeted phenolic compounds were quantified by HPLC-DAD and it was shown that caffeoyl quinic derivatives were the most abundant compounds. Chemometric analysis was performed using principal component analysis (PCA) and hierarchical cluster analysis (HCA) based on the qualitative and quantitative LC data. The score plot discriminates different Echinopsis spinosus organs into three distinct clusters, with the stems and flowers allocated in the same cluster, reflecting their resemblance in their secondary metabolites. The antioxidant activities of the methanol extracts were assessed using cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant assay (FRAP), diphenyl picryl hydrazyl radical-scavenging capacity assay (DPPH●), and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid (ABTS●+). The root extract exhibited the highest antioxidant activity, evidenced by 3.26 and 1.61 mmol Fe2+/g dried residue for CUPRAC and FRAP, respectively, and great free radical-scavenging activities estimated by 0.53 and 0.82 mmol TEAC/g dried residue for DPPH● and ABTS●+, respectively. The methanol extract of the roots demonstrated a significant level of total phenolics (TP: 125.16 mg GAE/g dried residue) and flavonoids (TFI: 25.40 QE/g dried residue TFII: 140 CE/g dried residue). Molecular docking revealed that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid exhibited the best fit within the active sites of NADPH oxidase (NO) and myeloperoxidase (MP). From ADME/TOPAKT analyses, it can be concluded that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid also revealed reasonable pharmacokinetic and pharmacodynamic characteristics with a significant safety profile. [ABSTRACT FROM AUTHOR]

Four new bibenzyl derivatives were isolated, together with other known bibenzyls, by bioassay-guided fractionation of a CHCl3-MeOH extract of Notholaena nivea Desv. (Pteridaceae) aerial parts. The structures were elucidated by NMR, ESIMS and other spectral analyses. Their antioxidative effects towards superoxide, lipidic peroxidation and the 2,2′-azino-bis-3-ethilbenzothiazoline-6-sulfonic acid (ABTS) radical were assayed. Results showed that the compound 3,12-dihydroxy-5-methoxybibenzyl (6) is the most active compound in the ABTS free-radical scavenging test, while in the coupled oxidation of β-carotene and linoleic acid assay the compound 5,12-dihydroxy-3-methoxydibenzyl-6-carboxylic acid (1) exerted the highest activity after 1h. A superoxide anion enzymatic test was also carried out and the results were confirmed by an inhibition of xanthine oxidase activity assay. The putative protective role played by compounds 1 and 6 on the injurious effects of reactive oxygen metabolites on the intestinal epithelium, using a Caco-2 human cell line, was investigated. H2O2-induced alterations were prevented by preincubating the cells with compounds 1 and 6. [ABSTRACT FROM AUTHOR]

Food industries produce a high amount of waste every year. These wastes represent a source of bioactive compounds to be used to produce cosmetic and nutraceutical products. In this study, the possibility to retrain food waste as a potential source of bioactive metabolites is evaluated. In particular, metabolite profiles of different parts (bulb, leaves, stems and little stems) of fennel waste were investigated by liquid chromatography coupled with mass spectrometry (LC-ESI/LTQ Orbitrap MS). To discriminate the different plant parts, a Multivariate Data Analysis approach was developed. Metabolomic analysis allowed the identification of different metabolites mainly belonging to hydroxycinnamic acid derivatives, flavonoid glycosides, flavonoid aglycons, phenolic acids, iridoid derivatives and lignans. The identification of compounds was based on retention times, accurate mass measurements, MS/MS data, exploration on specific metabolites database and comparison with data reported in the literature for F. vulgare. Moreover, the presence of different oxylipins was relieved; these metabolites for the first time were identified in fennel. Most of the metabolites identified in F. vulgare possess anti-inflammatory, antioxidant and/or immunomodulatory properties. Considering that polyphenols are described to possess antioxidant activity, spectrophotometric tests were performed to evaluate the antioxidant activity of each part of the fennel. [ABSTRACT FROM AUTHOR]

Strawberry tree honey is a high-value honey from the Mediterranean area and it is characterised by a typical bitter taste. To possibly identify the secondary metabolites responsible for the bitter taste, the honey was fractionated on a C18 column and the individual fractions were subjected to sensory analysis and then analysed by liquid chromatography coupled with high-resolution tandem mass spectrometry in negative ion mode, using a mass spectrometer with an electrospray source coupled to a hybrid high resolution mass analyser (LC-ESI/LTQ-Orbitrap-MS). A chemometric model obtained by preliminary principal component analysis (PCA) of LC-ESI/LTQ-Orbitrap-MS data allowed the identification of the fractions that caused the perception of bitterness. Subsequently, a partial least squares (PLS) regression model was built. The studies carried out with multivariate analysis showed that unedone (2-(1,2-dihydroxypropyl)-4,4,8-trimethyl-1-oxaspiro [2.5] oct-7-en-6-one) can be considered responsible for the bitter taste of strawberry tree honey. Confirmation of the bitter taste of unedone was obtained by sensory evaluation of a pure standard, allowing it to be added to the list of natural compounds responsible for giving the sensation of bitterness to humans. [ABSTRACT FROM AUTHOR]

Plants produce a vast array of biomolecules with beneficial effects for human health. In this study, polyphenol and anthocyanin-rich extracts (PAE) from pigmented tubers of Solanum tuberosum L. varieties "Blue Star", "Magenta Love", and "Double Fun" in comparison with the more extensively studied "Vitelotte" were evaluated and compared for antiproliferative effects in human leukemia cells, and their phytochemical and genetic profiles were determined. In U937 cells, upon treatment with PAE, it was possible to reveal the expression of specific apoptotic players, such as caspase 8, 9, 3, and poly (ADP-ribose) polymerase (PARP), as well as the induction of monocyte and granulocyte differentiation. A liquid chromatography/electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) investigation revealed the presence of polyphenolic compounds in all the varieties of potatoes analyzed, among which caffeoyl and feruloyl quinic acid derivatives were the most abundant, as well as several acylated anthocyanins. Each pigmented variety was genotyped by DNA-based molecular markers, and flavonoid-related transcription factors were profiled in tubers in order to better characterize these outstanding resources and contribute to their exploitation in breeding. Interesting biological activities were observed for "Blue Star" and "Vitelotte" varieties with respect to the minor or no effect of the "Double Fun" variety. [ABSTRACT FROM AUTHOR]

Mulberries are consumed either freshly or as processed fruits and are traditionally used to tackle several diseases, especially type II diabetes. Here, we investigated the metabolite compositions of ripe fruits of both white (Morus alba) and black (Morus nigra) mulberries, using reversed-phase HPLC coupled to high resolution mass spectrometry (LC-MS), and related these to their in vitro antioxidant and α-glucosidase inhibitory activities. Based on accurate masses, fragmentation data, UV/Vis light absorbance spectra and retention times, 35 metabolites, mainly comprising phenolic compounds and amino sugar acids, were identified. While the antioxidant activity was highest in M. nigra, the α-glucosidase inhibitory activities were similar between species. Both bioactivities were mostly resistant to in vitro gastrointestinal digestion. To identify the bioactive compounds, we combined LC-MS with 96-well-format fractionation followed by testing the individual fractions for α-glucosidase inhibition, while compounds responsible for the antioxidant activity were identified using HPLC with an online antioxidant detection system. We thus determined iminosugars and phenolic compounds in both M. alba and M. nigra, and anthocyanins in M. nigra as being the key α-glucosidase inhibitors, while anthocyanins in M. nigra and both phenylpropanoids and flavonols in M. alba were identified as key antioxidants in their ripe berries. [ABSTRACT FROM AUTHOR]

A comparison between High-Performance Thin-Layer Chromatography (HPTLC) analysis and Liquid Chromatography High Resolution Mass Spectrometry (LC–HRMS), coupled with Principal Component Analysis (PCA) was carried out by performing a combined metabolomics study to discriminate Arbutus unedo (A. unedo) plants. For a rapid digital record of A. unedo extracts (leaves, yellow fruit, and red fruit collected in La Maddalena and Sassari, Sardinia), HPTLC was used. Data were then analysed by PCA with the results of the ability of this technique to discriminate samples. Similarly, extracts were acquired by non-targeted LC–HRMS followed by unsupervised PCA, and then by LC–HRMS (MS) to identify secondary metabolites involved in the differentiation of the samples. As a result, we demonstrated that HPTLC may be applied as a simple and reliable untargeted approach to rapidly discriminate extracts based on tissues and/or geographical origins, while LC–HRMS could be used to identify which metabolites are able to discriminate samples. [ABSTRACT FROM AUTHOR]

Mulberries are consumed either freshly or as processed fruits and are traditionally used to tackle several diseases, especially type II diabetes. Here, we investigated the metabolite compositions of ripe fruits of both white ( Morus alba ) and black ( Morus nigra ) mulberries, using reversed-phase HPLC coupled to high resolution mass spectrometry (LC-MS), and related these to their in vitro antioxidant and α-glucosidase inhibitory activities. Based on accurate masses, fragmentation data, UV/Vis light absorbance spectra and retention times, 35 metabolites, mainly comprising phenolic compounds and amino sugar acids, were identified. While the antioxidant activity was highest in M. nigra , the α-glucosidase inhibitory activities were similar between species. Both bioactivities were mostly resistant to in vitro gastrointestinal digestion. To identify the bioactive compounds, we combined LC-MS with 96-well-format fractionation followed by testing the individual fractions for α-glucosidase inhibition, while compounds responsible for the antioxidant activity were identified using HPLC with an online antioxidant detection system. We thus determined iminosugars and phenolic compounds in both M. alba and M. nigra , and anthocyanins in M. nigra as being the key α-glucosidase inhibitors, while anthocyanins in M. nigra and both phenylpropanoids and flavonols in M. alba were identified as key antioxidants in their ripe berries.