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Inflammation has always been considered a trigger or consequence of neurodegenerative diseases, and the inhibition of inflammation in the central nervous system can effectively protect nerve cells. Several studies have indicated that various natural products inhibit neuroinflammation. Among these, Antarctic fungal metabolites have pharmacological activities and a developmental value. Therefore, this study aimed to evaluate the anti-neuroinflammatory activity of an Antarctic fungus belonging to Aspergillus (strain SF-7367). Secondary metabolites of SF-7367 were isolated using high-performance liquid chromatography followed by validation of their anti-inflammatory effects in lipopolysaccharide-stimulated BV2 microglia and RAW264.7 macrophages. Chemical analysis of metabolites from the fungal strain revealed five known compounds: epideoxybrevianamide E (1), brevianamide V/W (2), brevianamide K (3), brevianamide Q (4), and brevianamide R (5). Among these compounds, brevianamide K showed significant anti-inflammatory activity against both cell types. Results of Western blotting and molecular docking showed that brevianamide K could regulate the activation of nuclear factor kappa-light-chain-enhancer of activated B cell (NF-κB) signaling. This indicates that brevianamide K present in Aspergillus sp. (strain SF-7367) can inhibit inflammatory responses by reducing lipopolysaccharide-induced nuclear translocation of NF-κB (p65). These findings suggest that Aspergillus sp. (strain SF-7367) and brevianamide K are candidate agents for treating neurodegenerative diseases. [ABSTRACT FROM AUTHOR]

The Compendium of Materia Medica highlights the therapeutic properties of Trypoxylus dichotomus (T. dichotomus). In this study, the species and content of volatile components, inorganic elements, and amino acids were measured, and the activity of crude extracts of ethanol and water was studied. GC-MS analysis revealed 37–53 components across different life stages, excluding excessive heavy metals and containing essential trace elements. Amino acid profiling identified 15 types, rich in seven medicinal varieties. The in vitro anti-tumor testing of ethanol extracts from T. dichotomus adult males (TDA (M)) and T. dichotomus adult females (TDA (F)) was also performed. The experimental results showed that TDA (M) exhibited growth inhibition rates of 86.22% ± 1.19%, 85.42% ± 0.63%, 88.15% ± 3.27%, and 97.23% ± 0.60% against MKN-45, K-562, 239T, and 5637 tumor cells, respectively, while TDA (F) showed 81.28% ± 5.06% inhibition against K-562 cells. TDA best protected cells induced by H2O2 at the concentration of 12.5 μg/mL, achieving a cell survival rate of 81%. Overall, TDA, TDA(F), and TDA(M) have notable anti-tumor and antioxidant activity, highlighting the significance of chemical analysis for their potential bioactivity. [ABSTRACT FROM AUTHOR]

This study aimed to determine the chemical composition of five Lavender essential oils (LEOs) using the gas chromatography–mass spectroscopy technique and to assess their antibacterial activity against four marine Vibrio species, including Shewanella algae, Shewanella maridflavi, Vibrio harveyi, and Vibrio alginolyticus. Sensitivity tests were performed using the disk diffusion and serial dilution methods. The results showed that all five LEOs exhibited antibacterial activity against the four tested marine Vibrio species. The antibacterial activities of all five LEOs were above moderate sensitivity. The five LEOs from French blue, space blue, eye-catching, and true Lavender showed high sensitivity, particularly against Shewanella maridflavi. The compounds of LEOs from different varieties of Lavender were similar and mainly comprised linalool, linalyl acetate, eucalyptol, and isoborneol. Different varieties of LEOs possessed unique components besides common components, and the percentage of each one was different, which led to different fragrance loads. The major fragrances were lily of the valley, an aromatic compound fragrance, and an herbal fragrance. The antibacterial activity of LEO from eye-catching Lavender was better than that of others, which could provide a reference for its application in the prevention and control of marine Vibrio spp. and the development of antibacterial products. [ABSTRACT FROM AUTHOR]

We report the synthesis and characterization of new, user-friendly gold(I) [Au4(μ-(NH)2CC2F5)4]n coordination polymer and [Au2Cl2(NH2(NH=)CC2F5)2]n complex. These compounds were investigated for potential application as precursors in chemical vapor deposition (CVD) and focused electron/ion beam-induced deposition (FEBID/FIBID), which are additive methods to produce nanomaterials. Single-crystal X-ray diffraction, elemental analysis, and infrared spectroscopy were used to determine the complexes' composition and structure. We studied their thermal stability and volatility using thermal analysis and variable-temperature infrared spectroscopy (VT IR) and by conducting sublimation experiments. The gold(I) amidinate [Au2(μ-(NH)2CC2F5)2]n sublimates at 413 K under 10−2 mbar pressure. The electron-induced decomposition of the complexes' molecules in the gas phase and of their thin layers on silicon substrates was analyzed using electron impact mass spectrometry (EI MS) and microscopy studies (SEM/EDX), respectively, to provide insights for FEBID and FIBID precursor design. The [Au2Cl2(NH2(NH=)CC2F5)2]n hydrogen chloride molecules evolved during heating, with the formation of gold(I) amidinate. The obtained results revealed that the new gold(I) amidinate may be a promising source of metal for nanomaterial fabrication by gas-assisted methods. [ABSTRACT FROM AUTHOR]

High-Performance Thin Layer Chromatography (HPTLC) is widely utilized in natural products research due to its simplicity, low cost, and short total analysis time, including data treatment. While bioautography can be used for rapid detection of bioactive compounds in extracts, the number of available bioautographic methods is limited mainly due to the high cost and difficulty in developing protocols that lead to accurate and reproducible results. For this reason, an alternative method for the detection of bioactive compounds in plant extracts prior to their isolation using HPTLC, combined with multivariate chemometrics, was previously explored by our lab. To evaluate this method and compare it to other chemometrics-based methods, an artificial mixture (ArtExtr) of 59 standard compounds was used as a case study. The ArtExtr was fractionated by FCPC and the inhibitory activity of all fractions against DPPH was evaluated, while their chemical profiles were recorded using HPTLC. Multivariate statistics and the heterocovariance approach (HetCA) were employed and compared, with the success rate in detecting the ArtExtr bioactive substances being 85.7% via sparse heterocovariance (sHetCA). HPTLC combined with sHetCA can serve as a valuable tool for the detection of bioactive compounds in complex mixtures when bioautography is not feasible. [ABSTRACT FROM AUTHOR]

The concept of superhalogen was proposed for more than 40 years, and it has never been associated with planar tetracoordinate fluorine (ptF) species. In this work, using Li as the ligands and Cl, Br, I as the auxiliary atoms, we have designed the star-like D4h FLi4X4− (X = Cl, Br, I) clusters, which contain the ptF at the centers. They are all global minima (GMs) based on unbiased searches on the potential energy surfaces. Born–Oppenheimer molecular dynamics (BOMD) simulations suggest that these ptF structures are robust against dissociation at room temperature. Chemical bonding analyses indicate that there are four lone pairs (LPs) for ptF, three LPs for each X atom, and four 3c-2e Li–X–Li σ bonds. The stabilities of these ptF clusters are dominated by multicenter ionic bonding, rather than the σ aromaticity. Interestingly, these ptF species have large first vertical detachment energies (7.37, 6.94, and 6.30 eV). According to the definition of superhalogen, they can be viewed as superhalogen anions. The current work builds an important link between superhalogen and ptF chemistry. [ABSTRACT FROM AUTHOR]

The genus Inula has been used in folk medicine for centuries; however, the data concerning Inula britannica L. are scarce. This study aimed at investigating the chemical composition of methanolic and ethanolic extracts from the aerial parts of I. britannica collected in Kazakhstan and evaluating their antimicrobial and antioxidant properties, with special attention being paid to polyphenols. The total content of polyphenols and flavonoids in the extracts was determined colorimetrically, while their qualitative and quantitative analyses were conducted using HPLC/ESI-QTOF-MS and RP-HPLC/DAD. Their antioxidant potential was determined using the FRAP and DPPH methods, whereas their antimicrobial activity was determined by the microdilution method towards a panel of reference microorganisms, including pathogens of the human gastrointestinal tract. Chemical analysis demonstrated that the methanolic extract had a higher content of polyphenols (58.02 vs. 43.44 mg GAE/g) and flavonoids (21.69 vs. 13.91 mg QUE/g) than the ethanolic extract. In both extracts, 15 compounds were identified, with the highest contents being those of cynarine (13.96 and 11.68 mg/g) and chlorogenic acid (9.22 and 5.09 mg/g). The DPPH assay showed a higher antioxidant activity of the methanolic extract (19.78 ± 0.12 mg GAE/g) in comparison to that of the ethanolic extract (15.56 ± 0.24 mg GAE/g). Similarly, the FRAP method showed that the methanolic extract exerted a much higher antioxidant activity (5.07 ± 0.18 mmol Fe2+/g) than the ethanolic extract (0.39 ± 0.01 mmol Fe2+/g). In contrast, both extracts showed similar antimicrobial properties, with the highest activity being that against Helicobacter pylori ATCC 43504 (MIC = 0.125–0.25 mg/mL). This paper presents novel data on I. britannica L., implying its significance as a source of valuable active compounds and being a prerequisite for further biological studies. [ABSTRACT FROM AUTHOR]

1-Methylnaphthalene is a critical component for constructing fuel surrogates of diesel and aviation kerosene. However, the reaction pathways of 1-methylnaphthalene included in existing detailed chemical kinetic models vary from each other, leading to discrepancies in the simulation of ignition and oxidation processes. In the present study, reaction classes and pathways involved in the combustion of 1-methylnaphthalene were analyzed, and effects of rate constants of reactions related to 1-methylnaphthalene and its significant intermediates on ignition delay times and species concentration profiles were discussed, involving hydrogen abstraction and substitution reactions of 1-methylnaphthalene, oxidation, isomerization, and addition reactions of 1-naphthylmethyl, hydrogen abstraction and oxidation reactions of indene, as well as the oxidation of indenyl and naphthalene. On this basis, a new detailed chemical kinetic model for 1-methylnaphthalene was developed, which includes 1389 species and 7185 reactions. The validation of this mechanism shows that it can predict accurately the available experimental ignition delay times, species concentration profiles, and laminar flame speeds of 1-methylnaphthalene. Finally, reaction paths and sensitivity analysis of ignition delay times were performed using the proposed reaction mechanism, and the result shows that the conversion of 1-methylnaphthalene to 1-naphthaldehyde plays an important role in its ignition. [ABSTRACT FROM AUTHOR]

This study compares the chemical composition, antioxidant capacity, and antibacterial properties of lavender essential oils extracted using microwave-assisted extraction (MAE) and supercritical CO2 extraction (SCDE). Gas chromatography–mass spectrometry analysis revealed that the MAE oil contained higher levels of linalyl acetate (36.19%) and linalool (28.29%) compared with the SCDE oil, which had values of 28.72% and 27.48%, respectively. The MAE oil also showed superior antioxidant activity, with DPPH IC50 values of 72.99 mg/mL and FRAP values of 1.31 mM Fe2+/g, compared with 80.84 mg/mL and 1.14 mM Fe2+/g for the SCDE oil. Antibacterial tests indicated that the MAE oil exhibited lower MIC values, demonstrating twice the antibacterial activity against Bacillus cereus NRRL B3711, Bacillus subtilis PY79, and Enterococcus faecalis ATCC 29212 compared with the SCDE oil. These results highlight the superior bioactivity of MAE-extracted lavender oil, making MAE a preferred method for high-quality oil extraction from drought-affected lavender plants. [ABSTRACT FROM AUTHOR]

Colored textiles are valuable physical evidence often found at crime scenes. Analysis of the chemical structure of textiles could be used to establish a connection between fabric found at a crime scene and suspect cloths. High-performance liquid chromatography (HPLC) and mass spectroscopy coupled HPLC are traditionally used for the identification of dyes in fabric. However, these techniques are invasive and destructive. A growing body of evidence indicates that near-infrared excitation (λ = 830 nm) Raman spectroscopy (NIeRS) could be used to probe the chemical signature of such colorants. At the same time, it remains unclear whether environmental factors, such as solar light could lower the accuracy of NIeRS-based identification of dyes in textiles. In this study, we exposed cotton fabric colored with six different dyes to light and investigated the extent to which colorants fade during seven weeks using NIeRS. We found a decrease in the intensities of all vibrational bands in the acquired spectra as the time of the exposition of fabric to light increased. Nevertheless, utilization of partial least-squared discriminant analysis (PLS-DA) enabled identification of the colorants at all eight weeks. These results indicate that the effect of light exposure should be strongly considered by forensic experts upon the NIeRS-based analysis of colored fabric. [ABSTRACT FROM AUTHOR]

Atractylodis Macrocephalae Rhizoma (AMR) is a traditional Chinese medicine used for gastrointestinal diseases. With increased demand, there are more and more places of cultivation for AMR. However, the quality of AMR varies from place to place, and there is no good way to distinguish AMR from different origins at present. In this paper, we determined the content of eight chemical components including 60% ethanol extracts, essential oil, polysaccharides, atractylenolides, and atractylone, obtained the color parameters of AMR powder by colorimetry, and odor information was captured by the electronic nose, all of which were combined with machine learning to establish a rapid origin traceability method. The results of the principal component analysis of the chemical components revealed that Zhejiang AMR has a high comprehensive score and overall better quality. The Kruskal–Wallis test demonstrated that there are varying degrees of differences in chemical composition and color parameters across the different origin. However, the accuracy of the classification model is low (less than 80%), making it difficult to distinguish between different origins of AMR. The electronic nose demonstrated excellent classification performance in the traceability of AMR from different origins, with accuracy reaching more than 90% (PLS-DA: 96.88%, BPNN: 96.88%, PSO-SVM: 100%). Overall, this study clarified the quality differences of AMR among different origins, and a rapid and precise method combining machine learning was developed to trace the origin of AMR. [ABSTRACT FROM AUTHOR]

The worm Caenorhabditis elegans, with its short lifecycle and well-known genetic and metabolic pathways, stands as an exemplary model organism for biological research. Its simplicity and genetic tractability make it an ideal system for investigating the effects of different conditions on its metabolism. The chemical analysis of this nematode was performed to identify specific metabolites produced by the worms when fed with either self- or nonself-DNA. A standard diet with OP50 feeding was used as a control. Different development stages were sampled, and their chemical composition was assessed by liquid chromatography–mass spectrometry combined with chemometrics, including both principal component analysis and orthogonal partial least squares discriminant analysis tools. The obtained data demonstrated that self-DNA-treated larvae, when arrested in their cycle, showed significant decreases in dynorphin, an appetite regulator of the nematode, and in N-formyl glycine, a known longevity promoter in C. elegans. Moreover, a substantial decrease was also recorded in the self-DNA-fed adults for the FMRF amide neuropeptide, an embryogenesis regulator, and for a dopamine derivative modulating nematode locomotion. In conclusion, this study allowed for the identification of key metabolites affected by the self-DNA diet, providing interesting hints on the main molecular pathways involved in its biological inhibitory effects. [ABSTRACT FROM AUTHOR]

Panax japonicus C. A. Meyer is renowned for its significant therapeutic effects and is commonly used worldwide. Its active ingredients, triterpenoid saponins, show variation in content among different tissues. The tissue-specific distribution of saponins is potentially related to the expression of vital genes in the biosynthesis pathway. In this study, the contents of five saponins (ginsenoside Ro, chikusetsusaponin IV, chikusetsusaponin IVa, ginsenoside Rg1, and ginsenoside Rb1) in three different tissues were determined by HPLC. Transcriptome sequencing analysis identified differentially expressed genes (DEGs) involved in triterpenoid saponin biosynthesis, highlighting significant correlations between saponin contents and the expression levels of 10 cytochrome p450 monooxygenase (CYP) and 3 UDP-glycosyltransferase (UGT) genes. Cloning, sequencing, and prokaryotic expression of UGT genes confirmed the molecular weights of UGT proteins. Gene sequence alignment and phylogenetic analysis provided preliminary insights into UGT gene functions. Meanwhile, the function of one UGT gene was characterized in the yeast. These findings advance our understanding of the triterpenoid saponin biosynthesis in P. japonicus and support future research in traditional Chinese medicine (TCM) and synthetic biology. [ABSTRACT FROM AUTHOR]

In this study, in order to verify the effects due to the addition of spirulina (Arthrospira platensis) in a food product, a wildflower honey was analyzed in terms of chemical composition, physicochemical properties and antioxidant activity before and after the addition of the spirulina. HS-SPME/GC–MS and HPLC/UV were applied to carry out the chemical analyses. The obtained results demonstrated that the volatile profile and also the sugar content were significantly influenced by the addition of spirulina, showing significant qualitative and quantitative differences compared to honey without spirulina. The increase in HMF in honey added with spirulina was significant, demonstrating that its presence could accelerate the Maillard reaction. Electrical conductivity measured by using a conductometer was also increased while the moisture content was reduced in honey enriched with spirulina. Instead, the pH value was similar between the two samples. On the other hand, honey fortification with spirulina determined a significant increase of 12.5% in the total phenolic content (TPC), and a 56.25% increase in protein content. Further, the total antioxidant capacity (TAC) was also evaluated and a significant increase was determined as a result of the addition of spirulina. In conclusion, honey enriched with A. platensis was found to be characterized by a high pool of bioactive metabolites as well as significant changes in almost all the measurements performed. [ABSTRACT FROM AUTHOR]

Because of their topical application in patients and meaningful UV/VIS absorptive properties, the degradation and potential toxicity under irradiation of diflunisal (DIF) and naphazoline (NAF) were studied. In addition, the impact of pH on their photostability was examined, showing the highest degradation of acidic DIF at pH 1 and 13 and the highest degradation of basic NAF at pH below 7. An LC–UV analysis and chemical tests showed the first-order kinetics for their degradation and generation of reactive oxygen species (ROS). A UPLC-HRMS/MS analysis allowed us to identify four degradants of DIF (from DD-1 to DD-4) and six degradants of NAF (from ND-1 to ND-6). When Toxtree software was used, a high class III of toxicity was observed for DD-2, DD-3, and DD-4, and for all the NAF degradants. Furthermore, the ND-2 product, i.e., 2-[(1-methylnaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole, was shown to present medium mutagenic and high tumorigenic effects according to OSIRIS Property Explorer. In addition, two in vitro tests on BALB/c 3T3 mouse fibroblasts showed a phototoxic effect of DIF and NAF at the lowest concentrations tested, i.e., 5 µg/mL. Thus, our present results could be useful to design further phototoxicity studies for DIF and NAF to minimize the risk of phototoxicity due to their photodegradation. [ABSTRACT FROM AUTHOR]

The combination of metal–phthalocyanine complexes and axially coordinated organic molecules into polymer chains presents a significant challenge in the synthesis of hybrid materials. A calculated structure for one-dimensional coordinate polymers with N-donor ligands using ab initio (PM6) and DFT (LanL2Dz) methods is presented. DFT methods have shown that there is a linear, one-dimensional structure without distorted geometry for the two bipyridine ligands. The components of the proposed polymers consist of square-planar Zn complexes of phthalocyanine (PcZn) connected via bridging ligands (L). Electronic properties of the monomer PcZnL of zinc phthalocyanine with bidentate ligands have been analyzed using calculations based on density functional theory (B3LYP6-31G(d,p)). Molecular orbital calculations show that this connection between the metallomacrocycle and the conjugated ligand results in a small energy gap, promising molecularly active materials as conductors. The crystallographic reports indicate that obtaining this kind of polymer with the participation of Pc Zn and bidentate ligands is possible. [ABSTRACT FROM AUTHOR]

A nanostructured material, ordered mesoporous carbon (OMC), was synthesised in metal- and halide-free form and its use for the sequestration of crystal violet, a hazardous triphenylmethane dye, is reported for the first time. The OMC material is characterised using scanning transmission electron microscopy with energy-dispersive spectroscopy for chemical analysis, by Fourier-transform infrared spectroscopy, and by nitrogen gas physisorption. The ideal conditions for the uptake of crystal violet dye were determined in batch experiments covering the standard parameters: pH, concentration, contact time, and adsorbent dosage. Experimental data are validated by applying Langmuir, Freundlich, Dubinin–Radushkevich, and Temkin isotherms. The thermodynamic parameters, ΔH°, ΔG°, and ΔS°, are calculated and it has been found that the adsorption process is spontaneous and endothermic with increasing disorder. An in-depth analysis of the kinetics of the adsorption process, order of the reaction and corresponding values of the rate constants was performed. The adsorption of crystal violet over OMC has been found to follow pseudo-second-order kinetics through a film diffusion process at all temperatures studied. Continuous flow column operations were performed using fixed bed adsorption. Parameters including percentage saturation of the OMC bed are evaluated. The exhausted column was regenerated through a desorption process and column efficiency was determined. [ABSTRACT FROM AUTHOR]

Among the known planar pentacoordinate atoms, chlorine is missing due to its large radius and high electronegativity. Herein, we report the first star-like superhalogen anion D5h Cl©Li5Cl5− (1), which contains a planar pentacoordinate chlorine (ppCl) at the center. Computer structural searches and high-level calculations reveal that 1 is a true global minimum (GM) on the potential energy surfaces. Molecular dynamics simulations indicate it is kinetically stable against isomerization or decomposition. Although detailed chemical bonding analyses reveal one delocalized 6c-2e σ bond over the Cl©Li5 central unit and five delocalized 3c-2e σ bonds along the periphery, while aromaticity has very little beneficial effect on stability, instead, ionic interaction dominates the stability of the system. More encouragingly, with the large HOMO–LUMO energy gap of 7.66 eV and vertical detachment energy of 7.87 eV, the highly chemically inert 1 can be viewed as a typical superhalogen anion and is possible to be synthesized and characterized in future experiments. [ABSTRACT FROM AUTHOR]

The pterocarpan fraction from aerial parts of Bituminaria bituminosa was investigated for both chemical characterization and biological evaluation. Chemical studies were in accordance with the literature data on Bituminaria genus resulting in the identification of typical 4,8-prenyl pterocarpans. Three new members, bituminarins A–C (1–3), were isolated along with main bitucarpin A (4), erybraedin C (5) and erybraedin D (6) already reported from this plant. Further, biological studies evidenced antiproliferative properties of the most abundant pterocarpans 4 and 5 on neuroblastoma SH-SY5Y cell line, in agreement with previously described antiproliferative activity of these compounds against cancer cell lines other than neuroblastoma. The structure and the stereochemistry of the new molecules was determined by extensive spectroscopic analysis and chemical derivatization methods. The biological investigation was carried out by using an assay platform based on a live-cell imaging system revealing an apoptotic cell death induction. [ABSTRACT FROM AUTHOR]

The advancement of traditional sample preparation techniques has brought about miniaturization systems designed to scale down conventional methods and advocate for environmentally friendly analytical approaches. Although often referred to as green analytical strategies, the effectiveness of these methods is intricately linked to the properties of the sorbent utilized. Moreover, to fully embrace implementing these methods, it is crucial to innovate and develop new sorbent or solid phases that enhance the adaptability of miniaturized techniques across various matrices and analytes. Graphene-based materials exhibit remarkable versatility and modification potential, making them ideal sorbents for miniaturized strategies due to their high surface area and functional groups. Their notable adsorption capability and alignment with green synthesis approaches, such as bio-based graphene materials, enable the use of less sorbent and the creation of biodegradable materials, enhancing their eco-friendly aspects towards green analytical practices. Therefore, this study provides an overview of different types of hybrid graphene-based materials as well as their applications in crucial miniaturized techniques, focusing on offline methodologies such as stir bar sorptive extraction (SBSE), microextraction by packed sorbent (MEPS), pipette-tip solid-phase extraction (PT-SPE), disposable pipette extraction (DPX), dispersive micro-solid-phase extraction (d-µ-SPE), and magnetic solid-phase extraction (MSPE). [ABSTRACT FROM AUTHOR]

Fomitiporia species have aroused the interest of numerous investigations that reveal their biological activity and medicinal potential. The present investigation shows the antioxidant, anticancer, and immunomodulatory activity of acidic polysaccharides obtained from the fungus Fomitiporia chilensis. The acidic polysaccharides were obtained for acidic precipitation with 2% O-N-cetylpyridinium bromide. Chemical analysis was performed using FT-IR and GC-MS methods. The antioxidant capacity of acidic polysaccharides from F. chilensis was evaluated by scavenging free radicals with an ABTS assay. Macrophage proliferation and cytokine production assays were used to determine the immunomodulatory capacity of the polysaccharides. Anti-tumor and cytotoxicity activity was evaluated with an MTT assay in the U-937, HTC-116, and HGF-1 cell lines. The effect of polysaccharides on the cell cycle of the HCT-116 cell line was determined for flow cytometry. Fourier Transform-infrared characterization revealed characteristic absorption peaks for polysaccharides, whereas the GC-MS analysis detected three peaks corresponding to D-galactose, galacturonic acid, and D-glucose. The secreted TNF-α concentration was increased when the cell was treated with 2 mg mL−1 polysaccharides, whereas the IL-6 concentration was increased with all of the evaluated polysaccharide concentrations. A cell cycle analysis of HTC-116 treated with polysaccharides evidenced that the acidic polysaccharides from F. chilensis induce an increase in the G0/G1 cell cycle phase, increasing the apoptotic cell percentage. Results from a proteomic analysis suggest that some of the molecular mechanisms involved in their antioxidant and cellular detoxifying effects and justify their traditional use in heart diseases. Proteomic data are available through ProteomeXchange under identifier PXD048361. The study on acidic polysaccharides from F. chilensis has unveiled their diverse biological activities, including antioxidant, anticancer, and immunomodulatory effects. These findings underscore the promising therapeutic applications of acidic polysaccharides from F. chilensis, warranting further pharmaceutical and medicinal research exploration. [ABSTRACT FROM AUTHOR]

Volatile oils or essential oils (EOs) were extracted from three V. sebifera samples (labeled as A, B, and C) in September 2018 and February 2019; the extraction process involved hydrodistillation of the leaves. The chemical compositions of the EOs were analyzed using gas chromatography-mass spectrometry (GC/MS). The volatile components were identified by comparing their retention indices and mass spectra with standard substances documented in the literature (ADAMS). The antioxidant activity of the EOs was evaluated using 2, 2-diphenyl-1-picrylhydrazyl (DPPH), while their toxicity was assessed using Artemia salina Leach. Molecular docking was utilized to examine the interaction between the major constituents of V. sebifera EO and acetylcholinesterase (AChE), a molecular target linked to toxicity in A. salina models. The EO obtained from specimen A, collected in September 2018, was characterized by being primarily composed of (E,E)-α-farnesene (47.57%), (E)-caryophyllene (12.26%), and α-pinene (6.93%). Conversely, the EO from specimen A, collected in February 2019, was predominantly composed of (E,E)-α-farnesene (42.82%), (E)-caryophyllene (16.02%), and bicyclogermacrene (8.85%), the EO from specimen B, collected in September 2018, primarily contained (E,E)-α-farnesene (47.65%), (E)-caryophyllene (19.67%), and α-pinene (11.95%), and the EO from the leaves collected in February 2019 was characterized by (E,E)-α-farnesene (23.57%), (E)-caryophyllene (19.34%), and germacrene D (7.33%). The EO from the leaves collected in September 2018 contained (E,E)-α-farnesene (26.65%), (E)-caryophyllene (15.7%), and germacrene D (7.72%), while the EO from the leaves collected in February 2019 was primarily characterized by (E,E)-α-farnesene (37.43%), (E)-caryophyllene (21.4%), and α-pinene (16.91%). Among these EOs, sample B collected in February 2019 demonstrated the highest potential for inhibiting free radicals, with an inhibition rate of 34.74%. Conversely, the EOs from specimen A exhibited the highest toxic potentials, with an lethal concentration 50 (LC50) value of 57.62 ± 1.53 µg/mL, while specimen B had an LC50 value of 74.72 ± 2.86 µg/mL. Molecular docking results suggested that hydrophobic interactions significantly contributed to the binding of the major compounds in the EO from sample B to the binding pocket of AChE. [ABSTRACT FROM AUTHOR]

Cannabis sativa L. is a plant that has been cultivated since ancient times thanks to its various uses. Even its extraction products, such as essential oil and hydrolate, having a varied chemical composition and rich in bioactive components, find wide use in different sectors, gathering ever-increasing interest over time. In this work, the essential oil of Cannabis sativa L. cv. Carmagnola was characterized by using Gas Chromatography/Mass Spectrometry (GC/MS) and, for the first time, the chemical profile of the hydrolate was also described through different analytical techniques such as Large-Volume Injection Gas Chromatography/Mass Spectrometry (LVI-GC/MS) and Direct Immersion-Solid Phase Microextraction-Gas Chromatography/Mass spectrometry (DI-SPME-GC/MS), in order to provide a more complete compositional profile. The results of the analyses conducted on the hydrolate highlighted a high content of α-terpineol; on the other side, in the essential oil, a prevalence of monoterpenes, with α-pinene and limonene as the characterizing components, was detected. Both matrices were also investigated to evaluate their cytotoxic activity by using a panel of cancer cell lines derived from different histotypes such as melanoma (A375, LOX IMVI), non-small cell lung cancer (H1299, A549), colon (HT29) and pancreatic (L3.6) cancer cell lines. The obtained data demonstrated that essential oil was more effective than hydrolate in terms of reduction in cell viability. [ABSTRACT FROM AUTHOR]

This work reviews the progression of chemical analysis via Cherenkov emissions, i.e., Cherenkov Photometry and Cherenkov Emission Spectroscopy, from its introduction in the literature up to modern developments. In presenting the history of this field, we aim to consolidate the literature, both for reference and contextualization. We present an argument aiming to untangle why this corner of research has seen little progress while so many other directly related aspects of Cherenkov research have flourished, as well as speak to the progress of the field in recent years and prospective direction in years to come. [ABSTRACT FROM AUTHOR]

Antimony (Sb) contamination poses significant environmental and health concerns due to its toxic nature and widespread presence, largely from anthropogenic activities. This study addresses the urgent need for an accurate speciation analysis of Sb, particularly in water sources, emphasizing its migration from polyethylene terephthalate (PET) plastic materials. Current methodologies primarily focus on total Sb content, leaving a critical knowledge gap for its speciation. Here, we present a novel analytical approach utilizing frontal chromatography coupled with inductively coupled plasma mass spectrometry (FC-ICP-MS) for the rapid speciation analysis of Sb(III) and Sb(V) in water. Systematic optimization of the FC-ICP-MS method was achieved through multivariate data analysis, resulting in a remarkably short analysis time of 150 s with a limit of detection below 1 ng kg−1. The optimized method was then applied to characterize PET leaching, revealing a marked effect of the plastic aging and manufacturing process not only on the total amount of Sb released but also on the nature of leached Sb species. This evidence demonstrates the effectiveness of the FC-ICP-MS approach in addressing such an environmental concern, benchmarking a new standard for Sb speciation analysis in consideration of its simplicity, cost effectiveness, greenness, and broad applicability in environmental and health monitoring. [ABSTRACT FROM AUTHOR]

The present study provides a comprehensive analysis of the chemical composition of essential oils from species of the Myrcia genus and their applications. The compiled results highlight the chemical diversity and biological activities of these oils, emphasizing their potential importance for various therapeutic and industrial applications. The findings reveal that Myrcia essential oils present a variety of bioactive compounds, such as monoterpenes and sesquiterpenes, which demonstrate antimicrobial activities against a range of microorganisms, including Gram-positive and Gram-negative bacteria, as well as yeasts. Furthermore, this study highlights the phytotoxic activity of these oils, indicating their potential for weed control. The results also point to the insecticidal potential of Myrcia essential oils against a range of pests, showing their viability as an alternative to synthetic pesticides. Additionally, species of the genus Myrcia have demonstrated promising hypoglycemic effects, suggesting their potential in diabetes treatment. This comprehensive synthesis represents a significant advancement in understanding Myrcia essential oils, highlighting their chemical diversity and wide range of biological activities. However, the need for further research is emphasized to fully explore the therapeutic and industrial potential of these oils, including the identification of new compounds, understanding of their mechanisms of action, and evaluation of safety and efficacy in different contexts. [ABSTRACT FROM AUTHOR]

The chemical industry explosion in the 20th century has led to increased environmental pollution, affecting fauna, flora, and waterways. These substances alter water's taste, color, and smell, making it unfit for consumption or toxic. Agricultural water networks face threats from pollution before and after treatment. Some chemical contaminants, like pesticides, are embedded in natural biogeochemical cycles. In this study, we developed a simple and low-cost procedure for the fabrication of needles coated with polydimethylsiloxane (PDMS) as an efficient sorbent for the microextraction of organic pollutant traces from water. The prepared needles were used as an alternative for commercial solid-phase micro-extraction (SPME) devices in analytical chemistry. The PDMS polymeric phase was characterized by Fourier-transform infrared spectroscopy (FT-IR), thermogravimetry (TGA), and scanning electron microscopy (SEM). The PDMS-coated needles were used for extraction of thirteen pesticides by direct-immersion solid-phase microextraction (DI-SPME) from contaminated waters, followed by determination with gas chromatography-mass spectrometry (GC-MS). The developed analytical method showed limits of detection (LODs) between 0.3 and 2.5 ng mL−1 and RSDs in the range of 0.8–12.2%. The homemade needles were applied for the extraction of pesticides in surface and ground aqueous samples collected from an agricultural area. Several target pesticides were identified and quantified in the investigated water samples. [ABSTRACT FROM AUTHOR]

Photochemical and photocatalytic oxidation of naproxen (NPX) with UV-A light and commercial TiO2 under constant flow of oxygen have been investigated. Adsorption experiments indicated that 90% of the solute remained in the solution. Combined chemical analysis of samples on the photochemical degradation indicated that NPX in an aqueous solution (20 ppm) is efficiently transformed into other species but only 18% of the reactant is mineralized into CO2 and water after three hours of reaction. Performing the photocatalytic oxidation in the presence of TiO2, more than 80% of the organic compounds are mineralized by reactive oxidation species (ROS) within four hours of reaction. Analysis of reaction mixtures by a combination of analytical techniques indicated that naproxen is transformed into several aromatic naphthalene derivatives. These latter compounds are eventually transformed into polyhydroxylated aromatic compounds that are strongly adsorbed onto the TiO2 surface and are quickly oxidized into low-molecular-weight acids by an electron transfer mechanism. Based on this and previous studies on NPX photocatalytic oxidation, a unified and complete degradation mechanism is presented. [ABSTRACT FROM AUTHOR]

Siderophores are a class of small molecules renowned for their high iron binding capacity, essential for all life forms requiring iron. This article provides a detailed review of the diverse classifications, and biosynthetic pathways of siderophores, with a particular emphasis on siderophores synthesized via nonribosomal peptide synthetase (NRPS) and non-NRPS pathways. We further explore the secretion mechanisms of siderophores in microbes and plants, and their role in regulating bioavailable iron levels. Beyond biological functions, the applications of siderophores in medicine, agriculture, and environmental sciences are extensively discussed. These applications include biological pest control, disease treatment, ecological pollution remediation, and heavy metal ion removal. Through a comprehensive analysis of the chemical properties and biological activities of siderophores, this paper demonstrates their wide prospects in scientific research and practical applications, while also highlighting current research gaps and potential future directions. [ABSTRACT FROM AUTHOR]

This current article was dedicated to the determination of the composition of phenolic compounds in extracts of four species of the genus Filipendula in order to establish a connection between the composition of polyphenols and biological effects. A chemical analysis revealed that the composition of the extracts studied depended both on the plant species and its part (leaf or flower) and on the extractant used. All four species of Filipendula were rich sources of phenolic compounds and contained hydrolyzable tannins, condensed tannins, phenolic acids and their derivatives, and flavonoids. The activities included data on those that are most important for creating functional foods with Filipendula plant components: the influence on blood coagulation measured by prothrombin and activated partial thromboplastin time, and on the activity of the digestive enzymes (pancreatic amylase and lipase). It was established that plant species, their parts, and extraction methods contribute meaningfully to biological activity. The most prominent result is as follows: the plant organ determines the selective inhibition of either amylase or lipase; thus, the anticoagulant activities of F. camtschatica and F. stepposa hold promise for health-promoting food formulations associated with general metabolic disorders. [ABSTRACT FROM AUTHOR]

In this study, we present a comprehensive investigation of 2-amino-4,6-diphenylnicotinonitriles (APNs, 1–6), including their synthesis, cytotoxicity against breast cancer cell lines, and photophysical properties. Compound 3 demonstrates exceptional cytotoxicity, surpassing the potency of Doxorubicin. The fluorescence spectra of the synthesized 1–6 in different solvents reveal solvent-dependent shifts in the emission maximum values, highlighting the influence of the solvent environment on their fluorescence properties. A quantum chemical TD-DFT analysis provides insights into the electronic structure and fluorescence behavior of 1–6, elucidating HOMO-LUMO energy gaps, electronegativity values, and dipole moments, contributing to a deeper understanding of their electronic properties and potential reactivity. These findings provide valuable knowledge for the development of APNs (1–6) as fluorescent sensors and potential anticancer agents. [ABSTRACT FROM AUTHOR]

Anthocyanins, a subclass of flavonoids known for their vibrant colors and health-promoting properties, are pivotal in the nutritional science and food industry. This review article delves into the analytical methodologies for anthocyanin detection and quantification in food matrices, comparing quantitative and topical techniques. Quantitative methods, including High-performance Liquid Chromatography (HPLC) and Mass Spectrometry (MS), offer precise quantification and profiling of individual anthocyanins but require sample destruction, limiting their use in continuous quality control. Topical approaches, such as Near-infrared Spectroscopy (NIR) and hyperspectral imaging, provide rapid, in situ analysis without compromising sample integrity, ideal for on-site food quality assessment. The review highlights the advancements in chromatographic techniques, particularly Ultra-high-performance Liquid Chromatography (UHPLC) coupled with modern detectors, enhancing resolution and speed in anthocyanin analysis. It also emphasizes the growing importance of topical techniques in the food industry for their efficiency and minimal sample preparation. By examining the strengths and limitations of both analytical realms, this article aims to shed light on current challenges and prospective advancements, providing insights into future research directions for improving anthocyanin analysis in foods. [ABSTRACT FROM AUTHOR]

Objective: To compare the effect of fermentation on the chemical constituents of Gastrodia Tuder Halimasch Powder (GTHP), to establish its fingerprinting and multicomponent content determination, and to provide a basis for the processing, handling, and clinical application of this herb. Methods: Ultra-high-performance liquid chromatography-quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) was used to conduct a preliminary analysis of the chemical constituents in GTHP before and after fermentation. High-performance liquid chromatography (HPLC) was used to determine some major differential components of GTHP and establish fingerprints. Cluster analysis (CA), and principal component analysis (PCA) were employed for comprehensive evaluation. Results: Seventy-nine compounds were identified, including flavonoids, organic acids, nucleosides, terpenoids, and others. The CA and PCA results showed that ten samples were divided into three groups. Through standard control and HPLC analysis, 10 compounds were identified from 22 peaks, namely uracil, guanosine, adenosine, 5-hydroxymethylfurfural (5-HMF), daidzin, genistin, glycitein, daidzein, genistein, and ergosterol. After fermentation, GTHP exhibited significantly higher contents of uracil, guanosine, adenosine, 5-hydroxymethylfurfural, and ergosterol and significantly lower genistein and daidzein contents. Conclusions: The UHPLC-Q-Orbitrap HRMS and HPLC methods can effectively identify a variety of chemical components before and after the fermentation of GTHP. This study provides a valuable reference for further research on the rational clinical application and quality control improvement of GTHP. [ABSTRACT FROM AUTHOR]

Nowadays, the effective processing of natural monoterpenes that constitute renewable biomass found in post-production waste into products that are starting materials for the synthesis of valuable compounds is a way to ensure independence from non-renewable fossil fuels and can contribute to reducing global carbon dioxide emissions. The presented research aims to determine, based on DFT calculations, the activity and reactivity of limonene, an organic substrate used in previous preparative analyses, in comparison to selected monoterpenes such as cymene, pinene, thymol, and menthol. The influence of the solvent model was also checked, and the bonds most susceptible to reaction were determined in the examined compounds. With regard to EHOMO, it was found that limonene reacts more easily than cymene or menthol but with more difficultly than thymol and pienene. The analysis of the global chemical reactivity descriptors "locates" the reactivity of limonene in the middle of the studied monoterpenes. It was observed that, among the tested compounds, the most reactive compound is thymol, while the least reactive is menthol. The demonstrated results can be a reference point for experimental work carried out using the discussed compounds, to focus research on those with the highest reactivity. [ABSTRACT FROM AUTHOR]

Naodesheng Tablet (Naodesheng Pian), a traditional Chinese medicine formula for stroke treatment, is made up of five herbal medicines, i.e., Sanqi, Gegen, Honghua, Shanzha, and Chuanxiong. However, the current Pharmacopoeia quality-marker (Q-marker) system cannot detect possible adulteration. Our study tried to use a new strategy, i.e., standards-library-dependent ultra-high-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry (UHPLC-Q-Orbitrap MS/MS) putative identification, to reconstruct the Q-marker system. Through the strategy, 30 isomers were successfully differentiated (such as 2′-hydroxygenistein, luteolin, and kaempferol; ginsenoside Rg2 and ginsenoside Rg3; ginsenoside Rf and ginsenoside Rg1). In particular, 11 compounds were unexpectedly found in Naodesheng, including 2′-hydroxygenistein, 7,4′-dihydroxyflavone, pectolinarigenin, 7-methoxy-4′-hydroxyisoflavone, scoparone, matrine, 3,3′,4′,5,6,7,8-heptamethoxyflavone, 5-hydroxyflavone, diosgenin, chloesteryl acetate, and (+)-4-cholesten-3-one. In total, 68 compounds were putatively identified and fully elucidated for their MS spectra. Subsequently, relevant compounds were further investigated using UV-vis scanning experiments, semi-quantitative analysis, and quantum chemical calculation. Finally, five adulterated Naodesheng Tablets were used for validation experiments. The experiment successfully detected five adulterated ones via a lower-version LC-MS analysis. On this basis, three new candidates (hydroxy safflor yellow A (HSYA), citric acid, and levistilide A), along with puerarin and notoginsenoside R1, are re-nominated as the Q-markers for LC-MS analysis. The LC-MS analysis of puerarin, notoginsenoside R1, HSYA, citric acid, and levistilide A can clearly detect adulteration regarding all five herbal medicines mentioned above. Therefore, the reconstructed Q-markers are described as a "perfect" quality control system to detect adulteration in Naodesheng and will offer a valuable recommendation for the Pharmacopoeia Commission. [ABSTRACT FROM AUTHOR]

Nigella sativa L. (black cumin) is one of the most investigated medicinal plants in recent years. Volatile compounds like thymoquinone and unsaponifiable lipid compounds are crucial functional components of this oil. Unfortunately, the composition of oils and their quality indicators are ambiguous both in terms of identified compounds and value ranges. Thirteen oils were extracted with hexane from black cumin seeds grown in India, Syria, Egypt, and Poland and analyzed for their fatty acid composition, unsaponifiable compound content and volatile compounds. Oils were also subjected to quality tests according to standard methods. The fatty acid composition and sterol content/composition were relatively stable among the tested oils. Tocol content varied in the range of 140–631 mg/kg, and among them, β-tocotrienol and γ-tocopherol prevailed. Oils' volatile compounds were dominated by seven terpenes (p-cymene, α-thujene, α-pinene, β-pinene, thymoquinone, γ-terpinene, and sabinene). The highest contents of these volatiles were determined in samples from Poland and in two of six samples from India. High acid and peroxide values were typical features of N. sativa L. oils. To sum up, future research on the medicinal properties of black cumin oil should always be combined with the analysis of its chemical composition. [ABSTRACT FROM AUTHOR]

This document is a summary of a special issue of the journal Molecules titled "Mass Spectrometry for Biomedical and Food Analysis." The special issue includes twelve articles that cover the latest advances in mass spectrometry for biomedical and food analysis. The articles discuss topics such as the molecular mechanisms of asthma treatment, biomarker discovery for breast cancer, amino acid metabolic profiling for brain tumor diagnosis, analysis of cyclic tetrapyrroles in biological samples, progress in major depressive disorder research, development of certified reference materials for vinyl acetate and dinotefuran, certification of selenium-enriched yeast reference material, pesticide residue analysis, fragmentation pathways of organophosphorus flame retardants, ginsenoside profiling in steamed Panax quinquefolius, and the determination of A1 and A2 β-casein in milk. The special issue aims to provide valuable information to readers and advance knowledge in the field of mass spectrometry for biomedical and food analysis. [Extracted from the article]

Jieyu Pills (JYPs), a Chinese medicine consisting of 10 herbal elements, have displayed promising clinical effectiveness and low by-effects in the treatment of depression. Prior investigations mostly focused on elucidating the mechanism and therapeutic efficacy of JYPs. In our earlier study, we provided an analysis of the chemical composition, serum pharmacochemistry, and concentrations of the main bioactive chemicals found in JYPs. However, our precise understanding of the pharmacokinetics and metabolism remained vague. This study involved a comprehensive and meticulous examination of the pharmacokinetics of 13 bioactive compounds in JYPs. Using UPLC-Orbitrap Fusion MS, we analyzed the metabolic characteristics and established the pharmacokinetic parameters in both control rats and model rats with attention deficit hyperactivity disorder (ADHD) following oral administration of the drug. Before analysis, plasma samples that were collected at different time intervals after the administration underwent methanol pre-treatment with Puerarin used as the internal standard (IS) solution. Subsequently, the sample was chromatographed on a C18 column employing gradient elution. The mobile phase consisted of methanol solution containing 0.1% formic acid in water. The electrospray ionization source (ESI) was utilized for ionization, whereas the scanning mode employed was selected ion monitoring (SIM). The UPLC-Orbitrap Fusion MS method was subjected to a comprehensive validation process to assess its performance. The method demonstrated excellent linearity (r ≥ 0.9944), precise measurements (RSD < 8.78%), accurate results (RE: −7.88% to 8.98%), and appropriate extraction recoveries (87.83–102.23%). Additionally, the method exhibited minimal matrix effects (87.58–101.08%) and satisfactory stability (RSD: 1.52–12.42%). These results demonstrated adherence to the criteria for evaluating and determining biological material. The 13 bioactive compounds exhibited unique pharmacokinetic patterns in vivo. In control rats, all bioactive compounds except Ferulic acid exhibited linear pharmacokinetics within the dose ranges. In the ADHD model, the absorption rate and amount of most of the components were both observed to have increased. Essentially, this work is an important reference for examining the metabolism of JYPs and providing guidelines for clinical therapy. [ABSTRACT FROM AUTHOR]

The design and development of affinity polymeric materials through the use of green technology, such as supercritical carbon dioxide (scCO2), is a rapidly evolving field of research with vast applications across diverse areas, including analytical chemistry, pharmaceuticals, biomedicine, energy, food, and environmental remediation. These affinity polymeric materials are specifically engineered to interact with target molecules, demonstrating high affinity and selectivity. The unique properties of scCO2, which present both liquid– and gas–like properties and an accessible critical point, offer an environmentally–friendly and highly efficient technology for the synthesis and processing of polymers. The design and the synthesis of affinity polymeric materials in scCO2 involve several strategies. Commonly, the incorporation of functional groups or ligands into the polymer matrix allows for selective interactions with target compounds. The choice of monomer type, ligands, and synthesis conditions are key parameters of material performance in terms of both affinity and selectivity. In addition, molecular imprinting allied with co–polymerization and surface modification are commonly used in these strategies, enhancing the materials' performance and versatility. This review aims to provide an overview of the key strategies and recent advancements in the design of affinity polymeric materials using scCO2. [ABSTRACT FROM AUTHOR]

Before formulating radiopharmaceuticals for injection, it is necessary to remove various impurities via purification. Conventional synthesis methods involve relatively large quantities of reagents, requiring high-resolution and high-capacity chromatographic methods (e.g., semi-preparative radio-HPLC) to ensure adequate purity of the radiopharmaceutical. Due to the use of organic solvents during purification, additional processing is needed to reformulate the radiopharmaceutical into an injectable buffer. Recent developments in microscale radiosynthesis have made it possible to synthesize radiopharmaceuticals with vastly reduced reagent masses, minimizing impurities. This enables purification with lower-capacity methods, such as analytical HPLC, with a reduction of purification time and volume (that shortens downstream re-formulation). Still, the need for a bulky and expensive HPLC system undermines many of the advantages of microfluidics. This study demonstrates the feasibility of using radio-TLC for the purification of radiopharmaceuticals. This technique combines high-performance (high-resolution, high-speed separation) with the advantages of a compact and low-cost setup. A further advantage is that no downstream re-formulation step is needed. Production and purification of clinical scale batches of [18F]PBR-06 and [18F]Fallypride are demonstrated with high yield, purity, and specific activity. Automating this radio-TLC method could provide an attractive solution for the purification step in microscale radiochemistry systems.

Vicinal diols are important signaling metabolites of various inflammatory diseases, and some of them are potential biomarkers for some diseases. Utilizing the rapid reaction between diol and 6-bromo-3-pyridinylboronic acid (BPBA), a selective and sensitive approach was established to profile these vicinal diols using liquid chromatography-post column derivatization coupled with double precursor ion scan-mass spectrometry (LC-PCD-DPIS-MS). After derivatization, all BPBA-vicinal-diol esters gave a pair of characteristic isotope ions resulting from 79Br and 81Br. The unique isotope pattern generated two characteristic fragment ions of m/z 200 and 202. Compared to a traditional offline derivatization technique, the new LC-PCD-DPIS-MS method retained the capacity of LC separation. In addition, it is more sensitive and selective than a full scan MS method. As an application, an in vitro study of the metabolism of epoxy fatty acids by human soluble epoxide hydrolase was tested. These vicinal-diol metabolites of individual regioisomers from different types of polyunsaturated fatty acids were easily identified. The limit of detection (LOD) reached as low as 25 nM. The newly developed LC-PCD-DPIS-MS method shows significant advantages in improving the selectivity and therefore can be employed as a powerful tool for profiling vicinal-diol compounds from biological matrices.

Andrographis paniculata is a medicinal plant traditionally used to produce diterpene lactones and flavonoids, which possess various biological activities. Widely distributed in China, India, and other Southeast Asia countries, A. paniculata has become an important economic crop, significantly treating SARS-CoV-2, and is being cultivated on a large scale in southern China. The biosynthesis of active ingredients in A. paniculata are regulated and controlled by genes, but their specific roles are still not fully understood. To further explore the growth regulation factors and utilization of its medicinal parts of this industrial crop, chemical and transcriptome analyses were conducted on the roots, stems, and leaves of A. paniculata to identify the biosynthesis pathways and related candidate genes of the active ingredients. The chemical analysis revealed that the main components of A. paniculata were diterpene lactones and flavonoids, which displayed potential ability to treat SARS-CoV-2 through molecular docking. Moreover, the transcriptome sequencing annotated a total of 40,850 unigenes, including 7962 differentially expressed genes. Among these, 120 genes were involved in diterpene lactone biosynthesis and 60 genes were involved in flavonoid biosynthesis. The expression of diterpene lactone-related genes was the highest in leaves and the lowest in roots, consistent with our content determination results. It is speculated that these highly expressed genes in leaves may be involved in the biosynthesis pathway of diterpenes. Furthermore, two class Ⅰ terpene synthases in A. paniculata transcriptome were also annotated, providing reference for the downstream pathway of the diterpene lactone biosynthesis. With their excellent market value, our experiments will promote the study of the biosynthetic genes for active ingredients in A. paniculata and provide insights for subsequent in vitro biosynthesis. [ABSTRACT FROM AUTHOR]

The development of various enzyme-linked immunosorbent assays (ELISAs) coupled with surface-enhanced Raman scattering (SERS) detection is a growing area in analytical chemistry due to their potentially high sensitivity. A SERS-based ELISA with horseradish peroxidase (HRP) as an enzymatic label, an o-phenylenediamine (oPD) substrate, and a 2,3-diaminophenazine (DAP) enzymatic product was one of the first examples of such a system. However, the full capabilities of this long-known approach have yet to be revealed. The current study addresses a previously unrecognized problem of SERS detection stage performance. Using silver nanoparticles and model mixtures of oPD and DAP, the effects of the pH, the concentration of the aggregating agent, and the particle surface chloride stabilizer were extensively evaluated. At the optimal mildly acidic pH of 3, a 0.93 to 1 M citrate buffer, and AgNPs stabilized with 20 mM chloride, a two orders of magnitude advantage in the limits of detection (LODs) for SERS compared to colorimetry was demonstrated for both DAP and HRP. The resulting LOD for HRP of 0.067 pmol/L (1.3 amol per assay) underscores that the developed approach is a highly sensitive technique. We suppose that this improved detection system could become a useful tool for the development of SERS-based ELISA protocols. [ABSTRACT FROM AUTHOR]

This article discusses a new method for monitoring drug concentrations in blood samples from patients with mood disorders. The method uses solid-phase microextraction to extract analytes directly from blood samples. It has been adapted to identify the most commonly used drugs in mood disorders, including amitriptyline, citalopram, fluoxetine, paroxetine, sertraline, trazodone, duloxetine, venlafaxine, lamotrigine, quetiapine, olanzapine, and mirtazapine. The analysis is carried out using high-performance liquid chromatography coupled with mass spectroscopy. The proposed DI-SPME/LC-MS method allows for a simple and quick screening analysis while minimizing the volume of the tested sample and solvent, in line with the principles of green analytical chemistry. The method was used to analyze 38 blood samples taken from patients with mood disorders, and drug concentrations were determined and compared with therapeutic and toxic dose ranges. This allowed for better control of the course of treatment. [ABSTRACT FROM AUTHOR]

Schinus terebinthifolius Raddi, popularly known as "Pink pepper", is a plant native to Brazil. The objective of this work was to analyze the chemical composition and the antioxidant and antibacterial potential of essential oils (EOs) from the leaves, fruits and twigs of S. terebinthifolius, aiming for their application in food safety. EOs were obtained by hydrodistillation and the chemical composition was determined by gas chromatography coupled to mass spectrometry. Phenolic compounds were quantified and antioxidant activity was evaluated using three different methods. The antibacterial activity was determined by the broth microdilution method against foodborne bacteria. In the chemical analysis, 22 compounds were identified in the leaves, 13 compounds in the fruits and 37 compounds in the twigs, revealing the presence of the main compounds germacrene D (12.04%, 15.78%, 20,41%), caryophyllene (15.97%, 3.12%, 11.73%), α-pinene (11.6%, 17.16%, 2.99%), β-pinene (5.68%, 43.34%, 5.60%) and γ-gurjunene (16,85%, 3,15%) respectively. EOs showed better antioxidant potential using the β-carotene/linoleic acid method with 40.74, 61.52 and 63.65% oxidation inhibition for leaves, fruits and twigs, respectively. The EO from the leaves showed greater antibacterial potential against Escherichia coli and Staphylococcus aureus with a minimum inhibitory concentration (MIC) of 0.62 mg mL−1, a value lower than the MIC of sodium nitrite (5.00 mg mL−1), the antimicrobial standard synthetic. The activities of pink pepper EOs suggest their potential as a biopreservative in foods. [ABSTRACT FROM AUTHOR]

This article provides an overview of the field of environmental analytical chemistry and its significance in monitoring and analyzing pollutants in the environment. It emphasizes the importance of developing new analytical methods to achieve these goals. The article discusses several studies published in the journal Molecules, covering topics such as e-cigarettes, air pollution, soil contamination, and the impact of human activities on ecosystems. These studies utilize various analytical methods to assess the presence and effects of pollutants in different environmental samples. The text also highlights the contributions to a Special Issue on Environmental Analytical Chemistry, which include the analysis of pollutants in e-cigarettes, the development of analytical methods for pharmaceuticals in soil, the synthesis of biomass adsorbents for removing heavy metals from oil-rich regions, and the evaluation of chemical and microbiological contamination in sports centers. The authors stress the importance of environmental protection and the ongoing need for research and analysis of pollutants. They invite readers to contribute to the Special Issue and highlight the success of the previous issue. [Extracted from the article]

Cannabis is considered (Cannabis sativa L.) a sacred herb in many countries and is vastly employed in traditional medicine to remedy numerous diseases, such as diabetes. This research investigates the chemical composition of the aqueous extracts from Cannabis sativa L. seeds. Furthermore, the impact of these extracts on pancreatic α-amylase and lipase, and intestinal α-glucosidase enzymes is evaluated, as well as their antihyperglycemic effect. Analysis of the chemical composition of the aqueous extract was conducted using high-performance liquid chromatography with a photodiode array detector (HPLC-DAD). In contrast, the ethanol, hexanic, dichloromethane, and aqueous extract compositions have been established. Additionally, the inhibitory effects of ethanolic, dichloromethane, and aqueous extracts on pancreatic α-amylase and lipase, and intestinal α-glucosidase activities were evaluated in vitro and in vivo. The results of HPLC analysis indicate that the most abundant phenolic compound in the aqueous cannabis seed extract is 3-hydroxycinnamic acid, followed by 4-hydroxybenzoic acid and rutin acid. Moreover, administration of ethanolic and aqueous extracts at a dose of 150 mg/Kg significantly suppressed postprandial hyperglycemia compared to the control group; the ethanolic, dichloromethane, and aqueous extracts significantly inhibit pancreatic α-amylase and lipase, and intestinal α-glucosidase in vitro. The pancreatic α-amylase test exhibited an inhibition with IC50 values of 16.36 ± 1.24 µg/mL, 19.33 ± 1.40 µg/mL, 23.53 ± 1.70 µg/mL, and 17.06 ± 9.91 µg/mL for EAq, EDm, EET, and EHx, respectively. EET has the highest inhibitory capacity for intestinal α-glucosidase activity, with an IC50 of 32.23 ± 3.26 µg/mL. The extracts inhibit porcine pancreatic lipase activity, demonstrating their potential as lipase inhibitors. Specifically, at a concentration of 1 mg/mL, the highest inhibition rate (77%) was observed for EDm. To confirm these results, the inhibitory effect of these extracts on enzymes was tested in vivo. The oral intake of aqueous extract markedly reduced starch- and sucrose-induced hyperglycemia in healthy rats. Administration of the ethanolic extract at a specific dose of 150 mg/kg significantly reduced postprandial glycemia compared with the control group. It is, therefore, undeniable that cannabis extracts represent a promising option as a potentially effective treatment for type 2 diabetes. [ABSTRACT FROM AUTHOR]

Alzheimer's disease is a global health problem due to the scarcity of acetylcholinesterase inhibitors, the basis for symptomatic treatment of this disease; this requires new approaches to drug discovery. In this study, we investigated the chemical composition and anticholinesterase activity of Eugenia valvata McVaugt (Myrtaceae) collected in southern Ecuador, which was obtained as an essential oil (EO) with a yield of 0.124 ± 0.03% (w/w); as a result of the chemical composition analysis, a total of 58 organic compounds were identified—representing 95.91% of the total volatile compounds—using a stationary phase based on 5% phenyl-methylpolysiloxane, as analyzed via gas chromatography coupled to mass spectrometry (GC-MS) and flame ionization detection (GC-FID). The main groups were hydrocarbon sesquiterpenes (37.43%), oxygenated sesquiterpenes (31.08%), hydrocarbon monoterpenes (24.14%), oxygenated monoterpenes (0.20%), and other compounds (3.058%). Samples were characterized by the following compounds: α-pinene (22.70%), α-humulene (17.20%), (E)-caryophyllene (6.02%), citronellyl pentanoate (5.76%), 7-epi-α-eudesmol (4.34%) and 5-iso-cedranol (3.64%); this research was complemented with an enantioselective analysis carried out using 2,3-diethyl-6-tert-butyldimethylsilyl-β-cyclodextrin as a stationary phase chiral selector. As a result, α-pinene, limonene, and α-cadinene enantiomers were identified; finally, in the search for new active principles, the EO reported strong anticholinesterase activity with an IC50 of 53.08 ± 1.13 µg/mL, making it a promising candidate for future studies of Alzheimer's disease. [ABSTRACT FROM AUTHOR]

Targeting bioactive compounds to prevent lipid droplet accumulation in the liver, we explored an antioxidative extract from vanilla bean (Vainilla planifolia) after chemo-selective derivatization through heating and acid modification. The chemical analysis of vanilla bean extract through chemoselective derivatization resulted in the identification of sixteen compounds (34–50) using LC-MS/MS analysis. A β-carboline alkaloid with a piperidine C-ring and a vanillin moiety at C-1 (34) was identified by molecular networking and diagnostic fragmentation filtering approaches. β-carboline alkaloid 34 exhibited significant inhibitory activity of lipid droplet accumulation (LDAI) in oleic acid-loaded hepatocellular carcinoma HepG2 cells. The LDAI activity was associated with both activation of lipolysis and suppression of lipogenesis in the cells. The study indicates that crude plant extracts, following chemoselective derivatization, may contain bioactive compounds that could be beneficial in preventing hepatosteatosis and could serve as a source of lead compounds for drug development. This approach may be useful to investigate other mixtures of natural products and food resources. [ABSTRACT FROM AUTHOR]

Fresh Rehmanniae Radix, as well as its processed products, are widely used in the clinical practice of traditional Chinese medicine. It is mainly available in four forms: fresh Rehmanniae Radix, raw Rehmanniae Radix, prepared Rehmanniae Radix, and nine-steamed, nine-dried Rehmanniae Radix. Pharmacological studies have shown that all Rehmanniae Radix forms contain iridoid glycosides and sugar compounds with various effects, including hypoglycemic, anti-inflammatory, neuroprotective, immunological enhancement, and bone marrow hematopoiesis-promoting activities. Differences in the efficacy among these Rehmanniae Radix forms and their processed products have been attributed to variations in their chemical compositions, particularly in iridoid glycosides and sugar compounds; however, the specific compositional differences in glycosides and sugars among the four forms of Rehmanniae Radix have not been clarified. Therefore, this study aims to qualitatively characterize the iridoid glycosides and sugar compounds in fresh Rehmanniae Radix, raw Rehmanniae Radix, prepared Rehmanniae Radix, and nine-steamed, nine-dried Rehmanniae Radix. [ABSTRACT FROM AUTHOR]