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Sweat is one of the less employed biofluids for discovery of markers in spite of its increased application in medicine for detection of drugs or for diagnostic of cystic fibrosis. In this research, human sweat was used as clinical sample to develop a screening tool for lung cancer, which is the carcinogenic disease with the highest mortality rate owing to the advanced stage at which it is usually detected. In this context, a method based on the metabolite analysis of sweat to discriminate between patients with lung cancer versus smokers as control individuals is proposed. The capability of the metabolites identified in sweat to discriminate between both groups of individuals was studied and, among them, a trisaccharide phosphate presented the best independent performance in terms of the specificity/sensitivity pair (80 and 72.7 %, respectively). Additionally, two panels of metabolites were configured using the PanelomiX tool as an attempt to reduce false negatives (at least 80 % specificity) and false positives (at least 80 % sensitivity). The first panel (80 % specificity and 69 % sensitivity) was composed by suberic acid, a tetrahexose, and a trihexose, while the second panel (69 % specificity and 80 % sensitivity) included nonanedioic acid, a trihexose, and the monoglyceride MG(22:2). Thus, the combination of the five metabolites led to a single panel providing 80 % specificity and 79 % sensitivity, reducing the false positive and negative rates to almost 20 %. The method was validated by estimation of within-day and between-days variability of the quantitative analysis of the five metabolites.

Background Ganoderma spore is a minuscule germ cell ejected from Ganoderma gills during its growth maturity period, it has been considered with high exploitable potential in health-care products manufacture. Methods After testing sporoderm-broken rate, the triterpenoids in 12 batches of broken and unbroken Ganoderma spore powder (GSP) samples were compared with Ganoderma lucidum fruiting body (GL) by high performance thin-layer chromatography (HPTLC) and further verified by liquid chromatography coupled with electrospray ionization quadrupole-time-of-flight mass spectrometry (LC–QTOF–MS); meanwhile, the dissolution of triterpenoids after bionic extraction was also investigated by HPTLC. Results The sporoderm-broken rate of all the broken GSP samples was over 85%. The relative peak area of triterpenoids in GSP samples were lower than 50% of that in fruiting body, and the dissolution of triterpenoids in artificial gastrointestinal fluid was lower than in methanol. Conclusions This study demonstrated that there were little triterpenoids in GSP. Triterpenoids in GSP also seldom be dissolved in artificial gastrointestinal fluid.

Leontodon hispidulus Boiss is a wild annual plant growing in Egypt. The present study aims for the first time, to evaluate the phytochemical profile of the main secondary metabolites of the optimized ethanolic extract of the plant using Quadrupole Time-of-Flight Liquid chromatography-mass spectrometry and Gas chromatography-mass spectrometry. It also aims to assess the anticancer activity of its different fractions against the prostate carcinoma cell line. Moreover, an in-silico docking study was performed using the Hexokinase-two enzyme. LC- q ToF-MS analysis revealed the tentative identification of 36 phenolic compounds including the glycosides of (luteolin, quercetin, kaempferol, apigenin, isorhamnetin, and daidzein), coumarines (esculin, esculetin, and daphnetin), and phenolic acids (chlorogenic, caffeic, quinic, P -coumaric, and rosmarinic). GC–MS/MS analysis revealed the presence of 18 compounds where palmitic acid, myristic acid, alpha-amyrin, and beta-amyrin were the major ones. The cytotoxic activity results revealed that methylene chloride and ethyl acetate fractions showed the highest cytotoxic activity against the PC3 cell line, with IC 50 values of 19, and 19.6 μg/ml, respectively. Interestingly, the docking study demonstrated that apigenin-7- O -glucoside, luteolin-7- O -glucoside, kaempferol-3- O -glucuronide, quercetin-4′- O -glucoside, esculin, rosmarinic acid, chlorogenic acid, and α-amyrin exhibited high affinity to the selected target, HEK-2 enzyme.

Daylily is a valuable plant resource with various health benefits. Its main bioactive components are phenolic compounds. In this work, four extraction methods, ultrasonic-assisted water extraction (UW), ultrasonic-assisted ethanol extraction (UE), enzymatic-assisted water extraction (EW), and enzymatic-assisted ethanol extraction (EE), were applied to extract phenolic compounds from daylily. Among the four extracts, the UE extract exhibited the highest total phenolic content (130.05 mg/100 g DW) and the best antioxidant activity. For the UE extract, the DPPH value was 7.75 mg Trolox/g DW, the FRAP value was 14.54 mg Trolox/g DW, and the ABTS value was 15.37 mg Trolox/g DW. A total of 26 phenolic compounds were identified from the four extracts, and the UE extract exhibited a higher abundance range of phenolic compounds than the other three extracts. After multivariate statistical analysis, six differential compounds were selected and quantified, and the UE extract exhibited the highest contents of all six differential compounds. The results provided theoretical support for the extraction of phenolic compounds from daylily and the application of daylily as a functional food.

The retrospective investigation of the exposure to toxic substances by general unknown screening of hair is still a difficult task because of the large number of possible poisons, the low sample amount and the difficult sample matrix. In this study the use of liquid chromatography–hybrid quadrupole time-of-flight mass spectrometry (LC–QTOF-MS) was tested as a promising technique for this purpose. In the optimized procedure, 20mg hair were decontaminated with water and acetone and two times extracted by 18h incubation with 0.5ml of a mixture of methanol/acetonitrile/H2O/ammonium formate at 37°C. A mixture of deuterated standards from different drug groups was added for quantification and method control. The united extracts were evaporated to a residue of 0.5ml and 5μl were injected without clean-up for LC–QTOF-MS measurement (instrument Agilent 6530) with positive electrospray ionization and in data dependent acquisition mode. For peak identification the accurate mass data base and spectral library of the authors was used which contains accurate mass CID spectra of more than 2500 and theoretically calculated accurate mass data of more than 7500 toxicologically relevant substances. Validation at the example of 24 illegal drugs, their metabolites and benzodiazepines resulted in limits of detection of 0.003–0.015ng/mg, and limits of quantification of 0.006–0.021ng/mg with good accuracy and intra- and interday reproducibility. The matrix effect by ion suppression/enhancement was 72–107% for basic drugs and 42–75% for benzodiazepines. Yields of the hair extraction above 90% were determined for 59 drugs or metabolites. The method was applied to hair samples from 30 drug fatalities and from 60 death cases with known therapeutic drug intake at life time. Altogether 212 substances were identified with a frequency per drug of 1–40 (mean 4.2) and per case of 2–33 (mean 10.2), between them 35 illegal drug related substances and 154 therapeutic drugs. Comparison with the data known from case histories and from the analysis of blood, urine and gastric content showed only a low agreement, with many unexpected drugs detected and many reported drugs not detected in hair. Basic drugs and metabolites such as opioides, cocaine, amphetamines, several groups of antidepressants, neuroleptics, beta-blockers or the metamizole metabolite noramidopyrine were found with high frequency whereas acidic and several neutral drugs such as cannabinoids, salicylic acid, furosemide, barbiturates, phenprocoumone or cardiac glycosides could not be detected with sufficient sensitivity, mainly because of the low ion yield of positive ESI for these compounds. The advantage of a comprehensive acquisition of all substances is paid by a lower sensitivity in comparison to targeted screening LC–MS/MS procedures. In conclusion, the procedure of sample preparation and LC–QTOF-MS analysis proved to be a robust and sensitive routine method in which the qualitative screening for a wide variety of toxic substances in hair is combined with the quantitative determination of selected illegal drugs.

Lime peels are food waste from lime product manufacturing. We previously developed and optimized a green extraction method for hesperidin-limonin-rich lime peel extract. This study aimed to identify the metabolomics profile of phytochemicals and the anti-cancer effects of ethanolic extract of lime (Citrus aurantifolia) peel against liver cancer cells PLC/PRF/5. The extract’s metabolomics profile was analyzed by using LC-qTOF/MS and GC-HRMS. The anti-cancer effects were studied by using MTT assay, Annexin-PI assay, and Transwell-invasion assay. Results show that the average IC50(s) of hesperidin, limonin, and the extract on cancer cells’ viability were 165.615, 188.073, and 503.004 µg/mL, respectively. At the IC50 levels, the extract induced more apoptosis than those of pure compounds when incubating for 24 and 48 h (p < 0.0001). A combination of limonin and hesperidin showed a synergistic effect on apoptosis induction (p < 0.001), but the effect of the combination was still less than that of the extract at 48 h. Furthermore, the extract significantly inhibited cancer cell invasion better than limonin but equal to hesperidin. At the IC50 level, the extract contains many folds lower amounts of hesperidin and limonin than the IC50 doses of the pure compounds. Besides limonin and hesperidin, there were another 60 and 22 compounds detected from the LCMS and GCMS analyses, respectively. Taken altogether, the superior effect of the ethanolic extract against liver cancer cells compared to pure compound likely results from the combinatorial effects of limonin, hesperidin, and other phytochemical components in the extract.

Ferrite nanoparticles (FNPs), especially copper ferrite nanoparticles (CuFe₂O₄ NPs), are a promising platform in nanomedicine for targeted cancer treatment. Consequently, unique CuFe₂O₄ NPs were functionalized with a bioactive extract derived from Salinicoccus sp. RM1, a halophilic bacterial strain obtained from the Red Sea. The bacterial extract, abundant in menaquinone (MK) homologs (MK-4 to MK-13) as verified by LC-QTOF-MS, used as an excellent functionalizing agent to produced MK-loaded nanoparticles (CuFe₂O₄ NPs-MK). Prepared NPs were analyzed using XRD, FT-IR, SEM, EDX, particle size analysis and magnetic susceptibility analysis, confirming the effective production and functionalization of the NPs. CuFe 2 O 4 NPs modified with MK exhibited significant cytotoxicity against MCF-7 cells, yielding an IC₅₀ of 48.94 µg/ml and a notable 45% reduction in BCL-2 expression, while BAX expression experienced a marginal 3.4% rise. This study demonstrates its strength in innovative design and comprehensive characterization of a novel anti-cancer nanocomposite (CuFe₂O₄ NPs-MK), utilizing sustainably sourced marine MKs to induce apoptosis in breast cancer cells by modulating the BAX/BCL-2 gene ratio.

A wide variety of new synthetic cannabinoids have emerged around the world in recent years, and because of this rapid emergence, the detection and monitoring of this class of abused drugs remain a challenge. In this study, a new cannabimimetic indazole-3-carboxamide derivative, N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)− 5-bromo-1 H-indazole-3-carboxamide, was identified from seized e-cigarette liquid samples and newly named as ADB-BRINACA by referring to the names of other known indazole-class synthetic cannabinoids. Structure identification was accomplished based on gas chromatography-mass spectrometry (GC-MS), high-performance liquid chromatography-high resolution quadrupole mass spectrometry (HPLC-QTOF-MS/MS), and nuclear magnetic resonance spectrometry (NMR). The concentration range of ADB-BRINACA in six e-cigarette liquid samples was found to be 2228–4203 mg/L using ERETIC 2, a quantitative NMR method, which is advantageous in the absence of a reference material. As there have been no chemical or pharmaceutical reports on ADB-BRINACA until now, this is the first report presenting a comprehensive analytical characterization of ADB-BRINACA. •A novel bromoindazole synthetic cannabinoid analogue was detected in seized e-cigarette liquids.•The chemical structure was determined by HPLC-QTOF-MS/MS and 1D-/2D NMR.•It was confirmed to be N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)− 5-bromo-1H-indazole-3-carboxamide.•The compound was newly named as ADB-BRINACA.

Phenolic compounds in jackfruit (Artocarpus heterophyllus Lam.) peel were extracted using novel sequential microwave-ultrasonic-assisted extraction (SMUAE) and a natural deep eutectic solvent (NADES). Choline chloride-lactic acid (ChCl-LA) was an optimal NADES. Optimal conditions of SMUprobeAE (SMUpAE) were 415 W microwave power, 124 s irradiation time, and 7 min ultrasonic time. Total phenolic content (TPC) of a crude extract (CJPE) under the optimum conditions was 53.16 ± 1.23 mg GAE/g DW. SMUbathAE (SMUbAE) could be used instead of SMUpAE to prevent the corrosion of the probe. The different sequences of applying ultrasonic wave and microwave did not differently influence TPC, antioxidant activity of CJPE, and microstructure of peel residues. LC-QTOF-MS/MS profiling of natural products in purified extracts (PJPE) was differently affected by ChCl-LA and 60% EtOH. Chlorogenic acid was the main phenolic compound in PJPE. Glycyrrhetinic acid was found for the first time in ChCl-LA-PJPE. Therefore, SMUbAE integrated with ChCl-LA was an alternative green technique for extraction of phenolic compounds.

The project is financed under the program of the Minister of Science and Higher Education under the name “Regional Initiative of Excellence” in 2019–2022 project number 029/RID/2018/19 funding amount 11 927 330.00 PLN”.