Search Results (246)

Mango (Mangifera indica L.) processing generates peel and seed by-products with high potential for valorization as sources of phenolic-rich ingredients. In this study, peel and seed from four Ecuadorian cultivars were extracted by ultrasound-assisted hydroalcoholic extraction and characterized for total phenolics, phenolic profile by HPLC-ESI-QTOF, antioxidant capacity (DPPH and ABTS), and antimicrobial activity against food-relevant bacteria. A dynamic in vitro gastrointestinal digestion model was also applied to evaluate digestion-driven changes in phenolic-related measurements and antioxidant response, and to assess colonic fermentation outputs, including short-chain fatty acids and viable microbial populations. The results showed a strong dependence on cultivar and by-product type, with total phenolics ranging from 2562.35 to 6304.35 mg GAE/100 g in peels and 212.69 to 3006.48 mg GAE/100 g in seeds. LC–MS profiles were dominated by gallotannin-related compounds and phenolic acids. Extracts displayed antioxidant activity (DPPH: 221.97–456.31 mg Trolox/100 g in peels; 43.71–530.46 mg Trolox/100 g in seeds) and dose-dependent antibacterial effects, with inhibition at 700 mg/L reaching 87.57–94.75%. Digestion markedly modulated phenolic-related indices and fermentation-associated metabolites, with peel phenolics decreasing from 284.27 to 73.95 mg GAE/L and seed extracts increasing propionic acid production up to 55.46 mM. Overall, mango peel and seed are differentiated, cultivar-sensitive sources of bioactive extracts with antioxidant and antimicrobial functionality and measurable impacts on colonic fermentation, supporting their use as sustainable ingredients for circular-economy food and nutraceutical applications. Full article

Background: Shikonins are natural naphthoquinones that exhibit a range of biological activities. They are typically extracted using nonpolar solvents; however, green extraction approaches remain underexplored. Methods: Phytochemical profiling of E. vulgare root extracts was performed using HPLC-ESI-QTOF-MS/MS and quantitative analysis using HPLC-PDA. Shikonin extraction was performed using VNADESs based on thymol, camphor, menthol and benzyl alcohol. The feasibility of removing the VNADES from the extracts via freeze-drying was assessed. The cytotoxic, antioxidant, anti-inflammatory and antimicrobial activities of the hexane extract and the selected VNADES-based extract (TBa 2:8) were compared. Results: Eight shikonin derivatives were identified in the extracts. VNADES extracts contained comparable amounts of shikonin to hexane extracts; however, freeze-drying resulted in significant shikonin content loss. TBa 2:8 extract exhibited noticeably lower cytotoxicity than the hexane extract while its antioxidant potential depended on the assay applied. In contrast to the hexane extract, TBa 2:8 demonstrated the ability to reduce intracellular ROS and NO levels. However, the hexane extract exhibited stronger antimicrobial activity. Conclusions: VNADES systems enable efficient extraction of shikonin derivatives with performance comparable to hexane. Although the resulting extracts exhibit multidirectional biological activity, it remains challenging to remove the VNADESs effectively without losing the shikonins. Full article

To analyze the phytogenic components of honey of Amorpha fruticosa L. (AFH) and establish a targeted quantitative method, the liquid chromatography-mass spectrometry (LC-MS) based metabolomic technology was used in this study. Firstly, high performance liquid chromatography—quadrupole time-of-flight mass spectrometry (HPLC-QTOF-MS) untargeted metabolomics technology was used to screen candidate markers by comparing AFH metabolites with plant chemicals of Amorpha fruticosa L. Afterward, high performance liquid chromatography—triple quadrupole tandem mass spectrometry (HPLC-QQQ-MS/MS) was used to verify and identify the candidate markers, confirming ononin as the characteristic phytogenic marker of AFH, and determining its content range in AFH as 76.84–93.27 μg/kg (absent in acacia, rape, jujube, and Galla chinensis honey). Then, network pharmacology and molecular docking techniques were adopted to explore the gastric protective mechanism of ononin, and the results showed that ononin strongly binds AKT1 (binding free energy −8.0677 kcal/mol). Using the established method, the LC-MS analytical method for ononin in honey established in this study may be used for the authenticity identification of the characteristic phytogenic markers of AFH. Full article

Extra virgin olive oil (EVOO) is a key component of the Mediterranean diet, valued for its bioactive constituents and associated health benefits. This study evaluated the influence of four agronomic and processing factors—harvest month, destoning, fruit washing, and bottling delay—on the chemical composition of Kolovi EVOOs from the PGI Lesvos region. A total of 34 oils were produced under standardized conditions and analyzed for phenolic compounds, tocopherols, pigments, and squalene using UPLC-QTOF-MS and HPLC-DAD. The oils were characterized by consistently high nutritional quality, with most samples fulfilling EFSA health claim thresholds for hydroxytyrosol, tyrosol and its derivatives, and α-tocopherol. Harvest month was the most influential parameter: early harvested oils (October) contained significantly higher levels of phenolics, α-tocopherol, and lutein, whereas later harvests (November) were richer in squalene. Destoning produced modest changes, with slightly higher phenolics in non-destoned oils and reduced lipophilic antioxidants in destoned samples. Fruit washing selectively decreased hydrophilic phenolics, while lipophilic compounds were largely unaffected. Bottling delays of up to 48 h under protective conditions had negligible effects on composition, aside from minor increases in specific phenolic derivatives. These findings suggest that early harvesting and careful consideration of destoning are the most effective strategies for supporting the antioxidant profile of Kolovi EVOOs, while other practices can be adjusted with limited impact on quality. Full article

Background: Nigella sativa (black cumin) seeds are renowned for their ethnomedicinal significance and are rich in bioactive phytochemicals, which contribute to food preservation and the prevention of various diseases through their antimicrobial and antioxidant properties. Accordingly, this study aimed to characterize the phytochemical composition of N. sativa seed extracts, isolate thymoquinone, and assess their antibacterial, antibiofilm, antioxidant, anti-inflammatory and antidiabetic activities. Methods: Nigella sativa seed extracts were prepared using solvents of increasing polarity and analyzed for phytochemical content. Metabolite profiling was performed using UHPLC/QTOF-MS. Thymoquinone, the major constituent, was isolated via thin-layer chromatography (TLC), further purified using semi-preparative reverse-phase high-performance liquid chromatography (RP-HPLC), and evaluated in vitro for antibacterial, antibiofilm, antioxidant, anti-inflammatory, and antidiabetic activities. Results: Extraction yields ranged from 5.5% to 8.4% (w/w), with methanol yielding the highest phenol (6.34 ± 0.31 mg GAE/mL) and flavonoid (5.12 ± 0.26 mg QE/mL) contents. UHPLC/QTOF-MS revealed a chemically diverse profile dominated by thymoquinone (58% relative abundance), alongside p-cymene, carvacrol, longifolene, and nigellidine. Thymoquinone (Rf = 0.56) was initially isolated from the methanolic extract with a yield of 270 mg/g and further purified from preparative TLC fractions using semi-preparative RP-HPLC, affording 82 mg of >95% pure compound with a 68.3% recovery, suitable for subsequent biological assays. It inhibited Gram-positive and Gram-negative bacteria, with MICs of 62.5 µg/mL against Staphylococcus aureus, Bacillus subtilis, and Listeria monocytogenes; 125–250 µg/mL against Escherichia coli and Salmonella typhimurium; and 500 µg/mL against Pseudomonas aeruginosa. Thymoquinone reduced biofilm formation (>80% at 25–50 µg/mL; MBIC₅₀ ≈ 5.4–11.6 µg/mL), exhibited antioxidant activity (DPPH IC₅₀ = 52.3 ± 2. 1 µg/mL; ABTS IC₅₀ = 41.6 ± 1.9 µg/mL), stabilized erythrocyte membranes (IC₅₀ ≈ 14.8 µg/mL), and inhibited carbohydrate-hydrolyzing enzymes, with stronger inhibition of α-glucosidase (~92%) than α-amylase (~84%) at 128 µg/mL. Conclusions: Thymoquinone is a major bioactive constituent of N. sativa seeds, exhibiting consistent multi-target in vitro activity. These findings highlight its functional relevance and in vivo investigations to establish therapeutic potential. Full article

Background/Objectives: Loquat (Eriobotrya japonica) is widely cultivated for its fruit, while its aerial by-products remain largely underexploited despite increasing interest in plant-derived bioactive compounds and sustainable food systems. This study comprehensively investigates and compares the phenolic composition and in vitro bioactivities of loquat leaves and flowers to support their potential valorisation as functional ingredients. Methods: Extractable and non-extractable polyphenolic fractions were obtained and quantified, and the extractable fraction was further characterised using HPLC-ESI-QTOF-MS. In vitro bioactivity assessment included antioxidant capacity (FRAP and ABTS), glucose dialysis retardation index, and α-glucosidase inhibition. Results: Flowers contained significantly higher levels of both extractable and non-extractable polyphenols than leaves. Qualitative and semi-quantitative phenolic profiling, including multivariate analysis, revealed clear compositional differences between the two organs. Flowers showed a higher relative abundance of phenolic acids, as well as the presence of several compounds absent in leaves, such as kaempferol, naringenin-3-O-glucoside, and three glycosilated anthocyanins. Flower-derived fractions exhibited consistently higher antioxidant activity across all phenolic fractions than leaf-derived fractions, in agreement with their greater polyphenol content. Regarding antidiabetic activity, leaf samples showed a modest capacity to delay glucose diffusion, whereas this effect was not observed in flowers. In contrast, flower extracts displayed a strong inhibitory effect against α-glucosidase, exceeding that of the reference inhibitor acarbose, while this activity was not detectable in leaf extracts under the experimental conditions. Conclusions: These findings support the revalorisation of loquat by-products, particularly flowers, as sustainable sources of bioactive compounds with potential applications in functional foods and health-related products. Full article

Background: In this study, we aimed to compare metabolomic profiles, biodistribution, and detoxification patterns of the novel SN-38 derivative NMe with irinotecan (IR), and to identify NMe-specific metabolites to evaluate its preclinical pharmacokinetic advantages. Methods: In vivo ADME studies were conducted for NMe, a 9-aminomethyl SN-38 derivative, and IR following a single intraperitoneal dose of 40 mg/kg in mice. Additionally, ADMET properties were predicted using ADMETlab and SwissADME tools for comparison. Levels of NMe and irinotecan absorbed into plasma, distributed to tissues, and metabolized were monitored in liver, lung, spleen, kidney, and stool samples at 15, 30, and 60 min post-administration. Tissue extracts were analysed using high-performance liquid chromatography (HPLC), liquid chromatography–electrospray ionization quadrupole time-of-flight-tandem mass spectrometry (LC-ESI-QTOF-MS), and nuclear magnetic resonance (NMR) techniques after lyophilization and reconstitution. We compared the metabolomic profiles of irinotecan and NMe. Results: We identified and confirmed NMe-specific metabolites, including 9-CH₂-S-cysteine conjugate, 9-CH₂OH, and NMe-formyl. Notably, novel irinotecan metabolites (IR-OH and IR-ΔE) were detected in small amounts in kidney samples. In some cases, two literature-known photodegradation products of irinotecan were present. NMe was found to quickly metabolize with different distribution to tissues, significantly greater to kidney and liver. Two SN-38 glucuronides, SN-38G(α) and SN-38G(β), were detected corresponding to α- and β-anomers. Where it was possible, NMe, IR and SN-38 were quantified using external calibration curves. In IR group, controlled and prolonged release of SN-38 was confirmed in all samples, yet SN-38G was observed in minority only in plasma, kidney, or lungs. In NMe groups, great relative amounts of SN-38 and SN-38G were detected. Greater content of SN-38G in NMe group than in irinotecan is expected to contribute to modulation and alleviation of some side effects in irinotecan-involved therapies, such as gastrointestinal toxicities (GIT). Conclusions: NMe shows a distinct metabolic profile characterized by rapid biotransformation, higher systemic glucuronidation of SN-38, and formation of unique metabolites, suggesting a potentially wider therapeutic window and reduced toxicity compared with IR. Full article

We discovered that the chloroform extracted from Sophora alopecuroides L. exhibited the capacity to counteract multidrug resistance in breast cancer significantly. However, the precise active ingredients and their underlying mechanisms of action remain to be elucidated, necessitating the urgent undertaking of in-depth studies. In this study, an extract of Sophora alopecuroides L. was obtained through ethanol extraction and chloroform solvent extraction. Subsequent isolation and multi-round screening using MCF-7/ADR cells yielded the highly active chloroform derivative SaL-30. The active compound group of Sophora alopecuroides L. (SACG), consisting of 13 compounds, was confirmed by HPLC-QTOF-MS/MS and compositional screening. Network pharmacological analysis and molecular docking technology demonstrated that SACG reversed breast cancer resistance through an intricate multi-component (flavonoids/alkaloids), multi-target (AKT1/TNF/CDK2), and multi-pathway (PI3K-AKT/FoxO/MAPK) synergistic mode of action, with the PI3K-AKT pathway acting as the core regulator. Cell experiments further demonstrate that SaL-30 has strong toxicity against MCF-7/ADR by cellular assay, with an IC₅₀ value of 8.941 ± 0.327 µg/mL and a synergistic index of CI = 0.3258, exhibiting a strong synergistic anti-breast cancer effect when co-administered with Adriamycin. These findings provide a theoretical foundation for elucidating the anti-drug resistance mechanism of Sophora alopecuroides L. Full article

This study provides a phytochemical characterization of Sambucus nigra L. (elderflower) and correlates its chemical profile with anti-inflammatory bioactivity, establishing an optimized extraction methodology. A comparative analysis of ultrasound-assisted extraction (UAE), accelerated solvent extraction (ASE), and shaking maceration was conducted using solvents of varying polarity (ethanol, ethanol–water mixture (1:1, v/v), and water). High-resolution fingerprinting via HPLC-ESI-QTOF-MS/MS confirmed a rich polyphenolic profile, dominated by flavonoids such as rutin, naringenin, and phenolic acids, notably chlorogenic acid. Quantitative analysis revealed that UAE with ethanol–water mixture (1:1, v/v) for 20 min yielded the highest recovery of rutin (4.87%) and chlorogenic acid (8.22%). The anti-inflammatory potential was evaluated in TNFα-stimulated HaCaT NF-κB Luc reporter keratinocytes. Anhydrous ethanolic extracts demonstrated superior efficacy, significantly inhibiting NF-κB pathway activation at non-cytotoxic concentrations. Chemometric analysis, specifically PLS-DA, identified naringenin as a principal contributor to this observed anti-inflammatory effect. These findings underscore the critical role of solvent selection in modulating the phytochemical composition and resultant bioefficacy of elderflower extracts. The potent, naringenin-driven inhibition of NF-κB in keratinocytes highlights the significant therapeutic potential of optimized S. nigra extracts for applications in dermatological and cosmetic formulations aimed at managing inflammatory skin disorders. Full article

Background: The pathogenesis of rheumatoid arthritis (RA) is closely related to multiple disorders in the immune and metabolic systems, which indicates that a multi-target therapy strategy may have advantages over traditional single-target therapy. Huangqi Guizhi Wuwu Decoction (HGWD), as a classic traditional Chinese medicine formula that has been used to treat RA in clinic, is a potential source of multi-target natural medicine. However, its active components and mechanism of action still need further research. Methods: This study combined serum pharmacochemistry, non-targeted metabonomics, network pharmacology, and experimental verification and comprehensively analyzed the therapeutic mechanism and pharmacodynamic basis of HGWD. Results: Through HPLC-Q-TOF-MS/MS, a total of 99 chemical components were identified. Among them, 25 prototype compounds were absorbed into the systemic circulation. The study of network pharmacology indicates that these compounds are concentrated in TNF, IL-17, and MAPK signaling pathways. In collagen-induced arthritis rats, HGWD can effectively alleviate joint inflammation, inhibit the production of pro-inflammatory cytokines (TNF-α, IL-1β, IL-6, IL-17), block the activation of the MAPK pathway, and restore 13 abnormal metabolic markers related to lipid and amino acid metabolism. In addition, the researchers identified and verified the combination of four active components (calycosin, paeoniflorin, 6-gingerol, and formononetin) in vitro, and its anti-inflammatory and anti-migration activities were equivalent to or stronger than those of the complete extract. Pharmacokinetic analysis also confirmed that these components were fully exposed in vivo. Conclusions: These findings reveal the mechanism of multi-component therapy of HGWD and identify the potential bioactive components, which can be used to develop multi-target therapeutic drugs for RA based on natural products. Full article

Cnidium monnieri (L.) Cusson is a species of Umbelliferae plants, and it is one of China’s traditional medicinal herbs, widely distributed in China owing to its strong adaptability in fields. In this article, the research progress on the taxonomy, distribution, cultivation techniques, active components, analysis methods, antibacterial and insecticidal properties, and ecological applications of C. monnieri was reviewed. The main active components in C. monnieri are coumarins (mainly osthole) and volatile compounds, exhibiting multiple pharmacological effects, e.g., anti-inflammatory, antibacterial, antioxidant, anti-tumor, and immune-regulating effects. Some modern analytical techniques (e.g., HPLC, GC-MS, and UPLC-QTOF-MS) have enabled more precise detection and quality control of these chemical components in C. monnieri. The specific active constituents in C. monnieri (e.g., coumarins and volatile components) exhibit significant inhibitory effects against various pathogenic fungi and insect pests. Simultaneously, the resources provided during its flowering stage (e.g., pollen and nectar) and the specific volatiles released can repel herbivorous insect pests while attracting natural enemies, such as ladybugs, lacewings, and hoverflies, thereby enhancing ecological control of insect pests in farmland through a “push–pull” strategy. Additionally, C. monnieri has the ability to accumulate heavy metals, e.g., Zn and Cu, indicating its potential value for ecological restoration in agroecosystems. Overall, C. monnieri has medicinal, ecological, and economic value. Future research should focus on regulating active-component synthesis, improving our understanding of ecological mechanisms, and developing standardized cultivation systems to enhance the applications of C. monnieri in modernized traditional Chinese medicine and green agriculture production. Full article

Background: Saffron (Crocus sativus L.) corms, often discarded as agricultural by-products, are a promising and sustainable source of bioactive metabolites with potential therapeutic relevance. However, their anticancer potential remains largely underinvestigated. Objectives: This study aimed to compare the phytochemical composition of hydroethanolic extracts from fresh (HEEF) and stored (HEES) saffron corms and to evaluate their anticancer effectiveness against colorectal cancer cells. Methods: Phytochemical profiling was performed using HPLC-ESI-QTOF-MS/MS. Cytotoxicity against T84 and SW480 colorectal cancer cell lines was determined by the crystal violet assay. Apoptosis-related protein modulation was assessed by Western blotting. Additionally, molecular docking, molecular dynamics simulations, and MM/GBSA calculations were used to investigate ligand–target binding affinities and stability. Results: Both extracts contained diverse primary and secondary metabolites, including phenolic acids, flavonoids, triterpenoids, lignans, anthraquinones, carotenoids, sugars, and fatty acids. HEES showed higher relative abundance of key bioactive metabolites than HEEF, which was enriched mainly in primary metabolites. HEES showed significantly greater dose-dependent cytotoxicity, particularly against SW480 cells after 24 h (IC₅₀ = 34.85 ± 3.35). Apoptosis induction was confirmed through increased expression of caspase-9 and p53 in T84 cells. In silico studies revealed strong and stable interactions of major metabolites, especially 3,8-dihydroxy-1-methylanthraquinone-2-carboxylic acid with COX2 and crocetin with VEGFR2. Conclusions: Stored saffron corms possess a richer bioactive profile and show enhanced anticancer effects in vitro compared with fresh saffron corms, suggesting that they may represent a promising source of compounds for the future development of colorectal cancer therapeutics. Full article

Background: Lavandula (Lamiaceae) includes numerous species, cultivars, and hybrids widely cultivated for both their ornamental traits and for functional uses in perfumery, nutrition, medicinal, and cosmetic applications. Objectives: This study characterized the phytochemical profiles of three species (Lavandula stoechas L., Lavandula latifolia Medik., and Lavandula angustifolia Mill.), two cultivars (L. stoechas ‘Alba’ L. and L. angustifolia ‘Krajova’ Mill.), and the interspecific hybrid Lavandula × intermedia ‘Alba’ Emeric ex Loisel. Methods: All grown species and cultivars were maintained under uniform environmental and harvested simultaneously, to provide a comparative assessment of their terpene and polyphenol profiles and content, as well as their associated antioxidant activity. Results: HPLC-DAD/QTOF-MS analysis revealed differences in flavonoid and hydroxycinnamic acid content among species and cultivars. The main compounds identified were glycosylated derivatives of coumaric, caffeic, and ferulic acids, along with luteolin and apigenin derivatives. L. latifolia Medik. exhibited the highest hydroxycinnamic acid content (5.306 ± 1.265 mg/g FW), whereas L. stoechas ‘Alba’ L. showed the highest flavonoid concentration (2.537 ± 0.192 mg/g FW). GC-MS analysis indicated that hydrocarbon and oxygenated monoterpenes were the predominant terpene classes, with the highest levels recorded in L. stoechas L. (1922.09 ± 144.12 ng/g FW oxygenated; 945.89 ± 159.26 ng/g FW hydrocarbon monoterpenes). Antioxidant activity, assessed via DPPH and FRAP assays, was significantly correlated with flavonoid content across species, cultivars, and the hybrid. Conclusions: Intraspecific and interspecific variability within the Lavandula genus influences antioxidant activity and determines its suitability for different applications. Full article

Background/Objectives: Pregnancy represents a unique physiological state marked by extensive metabolic adaptations, particularly in lipid pathways essential for maternal adjustments, fetal development, and postpartum recovery. This study aimed to explore these changes through untargeted lipidomic profiling. Methods: This observational, comparative, non-interventional clinical study included 107 women, of which 65 were in the third trimester of pregnancy (mean age 27.9 ± 5 years) and 42 were in the early postpartum period (≤7 days, mean age 28.9 ± 5.9 years). Inclusion criteria were singleton, term pregnancies (37–41 weeks) with neonates weighing > 2500 g and no associated pregnancy-related pathologies; exclusion criteria included multiple gestation, use of lipid-altering medications, maternal age > 40 years, or diagnosed pregnancy complications. Plasma samples were analyzed using High-Performance Liquid Chromatography–Quadrupole Time-Of-Flight–Electrospray Ionization (positive mode)–Mass Spectrometry, data were processed with MetaboAnalyst 6.0 using multivariate and univariate analyses (Partial Least Squares–Discriminant Analysis, Volcano Plot, Random Forest, Receiver Operating Characteristic analysis), with statistical significance set at p < 0.05. Results: Multivariate analysis demonstrated a clear separation between groups with high predictive accuracy as reflected by strong classification metrics (Accuracy = 0.90, R² = 0.75, Q² = 0.68). Several discriminative lipids were consistently identified across statistical models, including 2-Methoxyestrone (AUC = 0.861), Eicosanedioic acid (AUC = 0.854), and Pregnenolone sulfate (AUC = 0.843). These biomarkers were further categorized into five major lipid classes: steroid hormones, long-chain fatty acids, lysophospholipids, ceramides/sphingolipids, and glycerolipids. Conclusions: Untargeted lipidomic profiling revealed distinct metabolic signatures that differentiate late pregnancy from early post-partum states. The identification of robust lipid biomarkers with high discriminative performance highlights their potential utility in maternal health monitoring, obstetric risk assessment, and postpartum recovery surveillance. Full article

Phenylketonuria (PKU) is a rare inherited metabolic disorder caused by phenylalanine hydroxylase deficiency, leading to phenylalanine (Phe) accumulation and neurological dysfunction if untreated. While metabolomics holds promise for biomarker discovery in PKU, few studies have examined urinary metabolites using untargeted approaches. This study applied untargeted metabolomics using HPLC-QTOF-MS to analyze urine from 36 adult patients with PKU and 34 healthy controls. Biomarker Analysis was performed with MetaboAnalyst 6.0. A total of 73 significant metabolites (FDR < 0.05; VIP > 1) were identified, with 29 upregulated and 44 downregulated in PKU. A 23% of these metabolites were related to Phe metabolism, while 77% were associated with alterations across more than 10 metabolic pathways, including leucine and tryptophan metabolism, acylcarnitines, vitamins, and diet- or microbiota-derived compounds, among others. Specifically, upregulated metabolites with an AUC > 0.9 included several Phe-derived compounds, the nucleoside 8-hydroxy-7-methylguanine, and indole compounds (1H-indole-3-carboxaldehyde). Conversely, downregulated metabolites with an AUC > 0.9 included N-acetyl(iso)leucine and a heptenoylcarnitine isomer. The Random Forest-based model demonstrated enhanced predictive performance when integrating 10 metabolites, supporting their potential utility as biomarkers for PKU. These findings improve the biological understanding of metabolic disturbances beyond Phe, and may support the development of new therapeutic and dietary strategies. Full article