Chemical Profiles Research Articles

Developing water quality and land use surrogates to predict endocrine-disrupting chemical profiles in a highly urbanized river basin

This study investigated geospatial distributions of endocrine-disrupting chemicals (EDCs) in the waters of the Dongjiang River and their associations with anthropogenic activities. Fifteen EDCs, with total concentrations in the river water of 149–2525 ng/L were detected, with bisphenol-A, 4-nonylphenol, 4-tert-octylphenol, p-hydroxybenzoic acid, and methylparaben being the five predominant EDCs. The total estrogen concentration was high downstream and significantly correlated with the spatial distribution of urban land use, wastewater discharge, population, and gross domestic product, indicating human activities have increased estrogen levels and threatened ecological health. The total risk quotient indicated a high ecological risk of estrogens to fish and a moderate to high ecological risk of personal care products to algae. Estrone, triclosan, bisphenol-A, 4-nonylphenol, and 4-tert-octylphenol were categorized as priority pollutants, which required special concern. Triclosan and triclocarban can serve as reliable chemical indicators for predicting EDC levels based on correlation analysis. The crucial factors affecting EDC levels were identified through the Mantel test and predictor importance was quantified using a multiple regression model, which can help predict occurrences and geospatial distributions of EDCs. Total phosphorus and electrical conductivity were the major predictors of EDC levels, providing promising indicators for monitoring EDCs in river water. Urban land proportion significantly affected phenolic environmental estrogens, natural estrogens, and disinfectants. In the main stream, urban population, urbanization rate, and gross domestic product influenced phenolic environmental estrogen levels. A mini-review of the global distribution of EDCs in river water revealed that income and population differences among countries affect their occurrence, suggesting socioeconomic factors should be considered to mitigate EDC pollution.

Comparative chemical profiling and functional analysis of Scutellaria baicalensis: Precision-boiled powder vs. traditional decoction pieces using UHPLC-q-orbitrap MS/MS

This study aimed to investigate the potential benefits of using precise boiling techniques on the solubility of two forms of Scutellaria baicalensis (S. baicalensis) powder, Scutellaria precision-boiled powder (SPBP) and Scutellaria traditional decoction pieces (STDP), using UHPLC-Q-Orbitrap MS/MS technology. The UHPLC-Q-Orbitrap MS/MS technique, along with data-analysis methodologies, were employed to compare the active components between SPBP and STDP. A total of ninety-three chemical components were detected in S. baicalensis. By comparing the weights of extracts, conducting a weighted analysis, and using network pharmacology, SPBP demonstrated a higher concentration of active components and improved beneficial benefits compared to STDP. The quality and potential effectiveness of SPBP were evaluated by comparing its chemical components with those of STDP. These findings lay a foundational framework for in-depth exploration of the mechanisms underlying the decoction of S. baicalensis powder, offering significant potential for future research in functional foods and nutraceuticals.

Characterising the Metabolomic Diversity and Biological Potentials of Extracts from Different Parts of Two Cistus Species Using UHPLC-MS/MS and In Vitro Techniques.

This study investigates the biochemical composition and biological properties of different parts (leaves, roots, and twigs) of two Cistus species (Cistus monspeliasis and Cistus parviflorus). The extracts were analysed using UHPLC-MS/MS to determine their chemical profiling. A range of antioxidant assays were performed to evaluate the extract's antioxidant capabilities. The enzyme inhibition studies focused on acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-amylase, and α-glucosidase and tyrosinase. In addition, the study examined the antimicrobial effects on different bacteria and yeasts and evaluated the toxicity using the MTT assay. Quinic acid, citric acid, gallic acid, catechin, quercetin derivatives, kaempferol, myricetin, ellagic acid, prodelphinidins, procyanidins, scopoletin, and flavogallonic acid dilactone are the main bioactive compounds found in both species. In enzyme inhibition assays, C. monspeliasis roots exhibited significant activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), with the values of 2.58 ± 0.02 mg GALAE/g and 11.37 ± 1.93 mg GALAE/g, respectively. Cytotoxicity studies showed mostly weak toxicity, with some samples moderately reducing viability in RAW and HepG2 cells. These findings underscore the diverse biochemical profiles and bioactive potential of Cistus species, suggesting their utility as natural sources of antioxidants and enzyme inhibitors for pharmaceutical and nutraceutical development.

Identification of Molecular Profile of Cell Membrane via Magnetic Plasmonic Nanoprobe.

Cell membranes are primarily composed of lipids, membrane proteins, and carbohydrates, and the related studies of membrane components and structures at different stages of disease development, especially membrane proteins, are of great significance. Here, we investigate the chemical signature profiles of cell membranes as biomarkers for cancer cells via label-free surface-enhanced Raman scattering (SERS). A magnetic plasmonic nanoprobe was proposed by decorating magnetic beads with silver nanoparticles, allowing self-driven cell membrane-targeted accumulation within 5 min. SERS profiles of three types of breast cells were achieved under the plasmon enhancement effect of these nanoprobes. Membrane fingerprint spectra from breast cell lines were further classified with the convolutional neural network model, which perfectly distinguished between two breast cancer subtypes. We further tested various clinical samples using this method and obtained fingerprint spectra from primary cells and frozen slices. This study presents a practical, user-friendly approach for label-free and in situ analysis of cell membranes, which can work for early tumor screening and treatment assessment for tumors reliant on the Molecular profiles of cell membranes. Additionally, this method can be applied universally to explore cell membrane components of other cells, thus assisting Human Cell Atlas.

Improper disposal of cigarette butts in a southeast Asian megacity (Hanoi, Vietnam): Pollution indexes, distribution profiles, and preliminary physicochemical characterization

Although Southeast Asia is among the largest producers and consumers of cigarettes in the world, information about environmental contamination with littered cigarette butts (CBs) in this region is very limited, especially in urban areas. In this study, we collected CBs in 58 locations of 6 categories (i.e., parks, apartments, streets, shopping malls, universities, and relic sites) in Hanoi, a megacity of Vietnam, to elucidate the occurrence, pollution levels, and physicochemical properties of this specific waste type. A total of 25,943 CBs with 86 brands from 16 origin countries was obtained, showing a density range of 0.0056 to 1.16 (mean 0.125) CB/m2 and cigarette butt pollution index (CBPI) range of 0.23 to 86.9 (mean 6.14). CB contamination levels were higher in parks, apartments, streets, and shopping malls than in universities and relic sites, but CB density and CBPI values varied greatly between locations of the same category. Generally, CB contamination levels measured in Hanoi were within a moderate range compared to other countries worldwide. Several physicochemical properties of CBs were preliminarily determined, which partly confirmed the formation of smoking-derived chemicals captured in CBs and their release potentials into surrounding environments. Further investigations are required to evaluate detailed chemical profiles, leaching behavior, and toxic effects of hazardous substances in CBs.

Linking the chemical profile with the biological activities of Reaumuria alternifolia from Turkish flora

The chemical composition and in vitro bioactivity of five Reaumuria alternifolia extracts obtained using solvents of different polarities (hexane, ethyl acetate, dichloromethane, methanol, and water) were investigated. LC-MSn analysis revealed the presence of phenolic acid derivatives, flavonoids, tannins, and anthocyanins as bioactive molecules in the examined plant material, the majority identified in the methanol extract. Bioactivity was evaluated in vitro through antioxidant, enzyme inhibitor, and cytotoxic assays. Extracts presented a significant biological potential, with the methanol extract being the most effective. The analyzed extracts showed that this readily available raw material is a rich source of phytonutrients, primarily antioxidant compounds. This research raises curiosity about the future perspective of Turkish Reaumuria alternifolia extracts, for the formulation of new products as nutritional supplements or improving the quality of existing products. These potential applications inspire hope for the future of natural product development and its impact on human health.

The Chemical Profile and the Quantification of the Traditional Chinese Medicine Formula Granules Erchen Decoction Analyzed by Ultra‐High Performance Liquid Chromatography‐Q‐Exactive Orbitrap Tandem Mass Spectrometry Method

ABSTRACTTraditional Chinese medicine formula granules (TCMFGs) are the advanced dosage forms of the single traditional Chinese herbal decoction pieces, which are widely used for clinical treatment in China. With the clinical application of TCMFG, Erchen decoction (ECD), a classic traditional Chinese medicine (TCM) formula treating phlegm–dampness syndrome, is treated as TCM formula granules instead of herb decoction pieces. However, the chemical profiles and chemical consistency between TCM formula granules ECD and herbal decoction pieces are still unclear. To clarify the chemical profiles in TCM formula granules ECD, the ultra‐high performance liquid chromatography‐Q‐Exactive Orbitrap tandem mass spectrometry technology was used to characterize the chemical profiles of TCM formula granules ECD, and nine characteristic chemical components were further determined. Our exciting finding indicated that a total of 64 components were quantified and glycyrrhizic acid, hesperidin, liquiritigenin, and nobiletin were found to be the major compounds in TCM formula granules ECD and might be the pharmacodynamic material basis of ECD for phlegm–dampness syndrome treatment. The study is to explore the chemical profile and the major compounds quantitatively analysis of TCM formula granules ECD for the first time, which provides a valuable knowledge for the quality control and clinical application on TCM formula granules ECD.

Identification of Compounds That Contribute to Consumer Aroma Liking of Roasted American-European Hybrid Hazelnuts.

New interspecific hybrid hazelnut crosses between American (Corylus americana) and European (Corylus avellana) hazelnuts are being developed to support a commercial industry in the Midwest region of the United States. In this study, volatile compounds that impact consumer aroma liking of roasted hybrid hazelnuts (C. americana × C. avellana) were investigated by targeted and nontargeted GC/MS flavoromics. Chemical profiles from 10 roasted hybrid hazelnut samples were modeled with consumer aroma liking scores by orthogonal partial least-squares with good fit and predictive performance (R2 ≥ 0.92, Q2 ≥ 0.82, RMSECV = 0.2). Top ranked predictors positively correlated with liking included 12 aroma compounds and 4 profiled volatiles for the targeted and nontargeted methods, respectively. Sensory recombination testing of hazelnut samples with addition of the 12 predictive odorants was preferred by consumers (p < 0.001, Δ aroma liking = 2.2 on 9-point scale) and perceived as more roasty, nutty, and sweet compared to the control (p < 0.05). Addition of the 4 predictive volatiles at subthreshold levels also was preferred (p = 0.02) and perceived as less earthy and mushroom like than the control (p < 0.05).

South-Tyrolean pinot blanc identity: Exploration of chemical and sensory profile changes ascribed to vineyard locations and winemaking variables

The sensory and chemical properties of ‘Pinot Blanc’ wine from South Tyrol were studied in relation to vineyard location and winemaking technique. Musts and wines were collected from a local producer. Wines made with the same control vinification but from different vineyards (Aldino 800, Montagna 450, and Klaus 550 m.a.s.l) were analyzed. Then wines from grapes of the same vineyard but made with different vinifications (grape freezing and co-inoculation of yeast with malolactic bacteria, both compared against controls) were compared. The highest-altitude vineyard (cooler temperatures, increased UV radiation, and increased airflow) impacted positively the wine quality. The different vinifications produced differences at various storage times. Finally, sensory attributes predictors for the overall quality and related chemical variables were identified. As climate change pushes growers to increasingly high-altitude viticulture, if/when allowed by the environmental conditions, these results can contribute to understand which winemaking techniques are best in these more challenging conditions.

UPLC-MS/MS analysis and chemical profile of Ficus pertusa L. bark, an ethnomedicinal resource from intertropical America.

Background Ficus pertusa is a native species from intertropical America used for medicinal purpouses. However, despite its importance as ethnobotanical resource, there is poor chemical information about its extracts. Therefore, the objective of this study was to evaluate the phytochemical profile of the hydroalcoholic extract of F. pertusa barks through UPLC-MS/MS, as well as its phenolic and flavonoid content. Methodology The chemical identification was performed by Ultra-High Liquid Chromatography coupled to Mass Spectrometry, whereas the Total Phenolic content and Total Flavonoid quantification were measured through UV spectrometry. Results As a result, 19 substances were identified, which are mostly included within the group of condensed tannins, phenolic acids and flavonoids, such as procyanidins, chlorogenic acid and luteolin. Conclusion The identification of the main substances of F. pertusa’s bark and the measurement of its polyphenols content can guide the understanding of the pharmacological mechanisms involved in its ethnomedicinal uses.

Foliar H2O2 Application Improve the Photochemical and Osmotic Adjustment of Tomato Plants Subjected to Drought

Water limits may have a disastrous impact on agricultural productivity, and the current climate change scenario presents additional problems for crops that rely on regular rainfall. Reactive oxygen species, such as hydrogen peroxide (H2O2), are a recognized stress-sensing mechanism in plants, and may be investigated as an approach for reducing stress impact via systemic acquired acclimation. Here, we looked at how H2O2 foliar application impacts tomato plants’ photosynthetic activity, antioxidant system, sugar chemical profile, and osmotic adjustment during drought and recovery. The experiment was in randomized blocks, 3 × 2 factorial design, with no, one, or two foliar application of 1 mM H2O2, on plants that were either continually watered or subjected to drought. The plants were tested both during the drought period and after they had resumed irrigation (recovered). Leaf water potential, chlorophyll a fluorescence, gas exchange, lipid peroxidation, H2O2 concentrations, phenols, proline, antioxidant enzyme activity, and sugar chemical profile were all measured. Our findings showed that H2O2 application generated metabolic alterations in tomato plants independent of water status, and that two applications in drought plants resulted in a 30% decrease in oxidative stress during drought and faster recovery following irrigation return, with greater production of defence-related molecules such as the APX enzyme, phenols, arabinose, and mannose. Continually watered plants also benefited from H2O2 application, which increased carbon assimilation by 35%.

Identification of chemical constituents and pharmacokinetic characteristics of Xiaoyan Tuire Granule in rats

Xiaoyan Tuire Granule is a type of Chinese patent medicine that has been proven effective in treating respiratory tract infections. However, while it has been successfully introduced into clinical use, more knowledge is still needed regarding its chemical components and pharmacokinetics. This study investigated the chemical profile in the medicine and rat plasma by ultra high-performance liquid chromatography coupled with Q Exactive hybrid quadrupole-orbitrap high-resolution accurate mass spectrometry (UHPLC-Orbitrap-MS/MS). Subsequently, it developed a validated ultra high-performance liquid chromatography coupled with quadrupole mass spectrometry (UHPLC-MS/MS) method for determining five components in rat plasma after oral administration of Xiaoyan Tuire Granule. As a result, a total of 106 constituents were inferred, including 9 terpenoids, 29 flavonoids, 33 organic acids, 12 phenylpropanoids and 23 other compounds. After administration, 86 compounds were inferred in rat plasma, including 73 prototypes and 13 metabolites. The metabolic pathways were primarily hydrogenation, glucuronic acid conjugation, sulfate conjugation, hydrolysis and methylation. The established method determined the contents of esculetin, esculin, isovitexin, caffeic acid and p-coumaric acid had a good separation, and all the legal verification met the requirements. The pharmacokinetic results indicate that the absorption rate of the five compounds in vivo was rapid, with a Tmax of less than 0.25 h, and the elimination rate was also fast, with a half-time (T1/2) ranging from 1.22 h to 2.19 h. It is worth noting that esculin and esculetin have similar half-time in vivo due to their structural similarities. Among these five compounds, the AUC0-∞ and MRT0-∞ of p-coumaric acid and esculetin were relatively higher, indicating higher exposure and longer residence time of both compounds in vivo. In conclusion, this paper researched the chemical constituents and pharmacokinetics of Xiaoyan Tuire Granule, which provided the reference for further study.

Microbial dynamics, chemical profile, and bioactive potential of diverse Egyptian marine environments from archaeological wood to soda lake

Halophilic archaea are a unique group of microorganisms that thrive in high–salt environments, exhibiting remarkable adaptations to survive extreme conditions. Archaeological wood and El–Hamra Lake serve as a substrate for a diverse range of microorganisms, including archaea, although the exact role of archaea in archaeological wood biodeterioration remains unclear. The morphological and chemical characterizations of archaeological wood were evaluated using FTIR, SEM, and EDX. The degradation of polysaccharides was identified in Fourier transform infrared analysis (FTIR). The degradation of wood was observed through scanning electron microscopy (SEM). The energy dispersive X–ray spectroscopy (EDX) revealed the inclusion of minerals, such as calcium, silicon, iron, and sulfur, into archaeological wood structure during burial and subsequent interaction with the surrounding environment. Archaea may also be associated with detected silica in archaeological wood since several organosilicon compounds have been found in the crude extracts of archaeal cells. Archaeal species were isolated from water and sediment samples from various sites in El–Hamra Lake and identified as Natronococcus sp. strain WNHS2, Natrialba hulunbeirensisstrain WNHS14, Natrialba chahannaoensis strain WNHS9, and Natronococcus occultus strain WNHS5. Additionally, three archaeal isolates were obtained from archaeological wood samples and identified as Natrialba chahannaoensisstrain W15, Natrialba chahannaoensisstrain W22, and Natrialba chahannaoensisstrain W24. These archaeal isolates exhibited haloalkaliphilic characteristics since they could thrive in environments with high salinity and alkalinity. Crude extracts of archaeal cells were analyzed for the organic compounds using gas chromatography–mass spectrometry (GC–MS). A total of 59 compounds were identified, including free saturated and unsaturated fatty acids, saturated fatty acid esters, ethyl and methyl esters of unsaturated fatty acids, glycerides, phthalic acid esters, organosiloxane, terpene, alkane, alcohol, ketone, aldehyde, ester, ether, and aromatic compounds. Several organic compounds exhibited promising biological activities. FTIR spectroscopy revealed the presence of various functional groups, such as hydroxyl, carboxylate, siloxane, trimethylsilyl, and long acyl chains in the archaeal extracts. Furthermore, the archaeal extracts exhibited antioxidant effects. This study demonstrates the potential of archaeal extracts as a valuable source of bioactive compounds with pharmaceutical and biomedical applications.

Revealing the Potential of Chios Mastic Gum and Its Constituents for Cosmetic Applications through Chemical Profiling and Biological Evaluation

Chios mastic gum (CMG), the resin of Pistacia lentiscus var. Chia, is a product with great ethnopharmacological and economic significance. This study attempts to investigate, for the first time, the activity of CMG, its fractions and isolated compounds against specific enzymes, which play pivotal roles in the degradation of proteins contained in skin connective tissue. Initially, crude CMG was subjected to extraction, fractionation and isolation through different chromatographic techniques to obtain the acidic and neutral fraction of terpenes. Additionally, the characteristic and major active triterpene acids of CMG, masticadienonic and isomasticadienonic acids (MNA, IMNA) were isolated in pure form. All samples were analysed by means of High-Performance Thin-Layer Chromatography (HPTLC) with four distinct development systems to obtain their constituents’ profile. Finally, samples were tested for their ability to inhibit the elastase and collagenase enzymes. According to our findings, for collagenase, a mixture of MNA and IMNA demonstrated the most potent activity with an IC50 value of 31.07 μg/mL, while for elastase CMG’s acidic fraction provided the most promising results with an IC50 value of 17.30 μg/mL. Overall, these results attempt to fill the gap in scientific knowledge about the use of CMG and its constituents in skincare and cosmetic products.

The Role of Indigenous Yeasts in Shaping the Chemical and Sensory Profiles of Wine: Effects of Different Strains and Varieties.

The microbial terroir is an indispensable part of the terroir panorama, and can improve wine quality with special characteristics. In this study, eight autochthonous yeasts (Saccharomyces cerevisiae), selected in Huailai country, China, were trailed in small-scale and pilot fermentations for both white (Riesling and Sémillon) and red (Cabernet Sauvignon and Syrah) wines and evaluated by GC-MS analysis and the rate-all-that-apply (RATA) method. Compared to commercial yeast strains, the indigenous yeasts were able to produce higher concentrations of ethyl esters and fatty acid ethyl esters, and higher alcohol, resulting in higher odor activity values of fruity, floral attributes. Marked varietal effects were observed in the pilot fermentation, but yeast strains exerted a noticeable impact in modulating wine aroma and sensory profile. Overall, indigenous yeast could produce more preferred aroma compounds and sensory characteristics for both white and red wines, demonstrating the potential for improving wine quality and regional characteristics.

Evaluation of lavender essential oils and by-products using microwave hydrodistillation and conventional hydrodistillation

This study investigated the impact of two extraction methods, traditional hydrodistillation (TDH) and microwave-assisted hydrodistillation (MAH), on the essential oil yield and chemical profile of Lavandula angustifolia L., as well as the bioactive potential of the resulting wastewater. Essential oil composition was analyzed via GC–MS, revealing similar qualitative and quantitative profiles for both methods, with α-terpinolene and (–)borneol as major constituents. Wastewater analysis via LC–MS/MS and spectrophotometric assays demonstrated the presence of significant total phenolic content (3.29–1.78 mg GAE/g) and 32 individual phenolics (463.1 µg/kg for TDH; 479.33 µg/kg for MAH). These findings suggest that both essential oil and wastewater obtained by either method possess considerable bioactive potential, with the MAH method potentially offering advantages over TDH for essential oil extraction. Further exploration of wastewater applications in various industrial sectors is warranted.

Phytochemical comparison of selected Sida species using spectrophotometric and multiple chromatographic analyses

BackgroundBala is an important Ayurvedic drug used for the treatment of many diseases. Sida cordifolia (L.), Malvaceae family, is the genuine source drug of Bala as per Ayurvedic Pharmacopeia of India. The other species of Sida like Sida acuta, Sida rhombifolia, Sida alnifolia and Sida cordata are also used as adulterants or substitutes of Bala. The objective of the present study is to identify a scientifically validated substitute for Bala (Sida cordifolia) by detailed phytochemical evaluation of its allied species.ResultsPreliminary analysis showed that all the selected species contain similar class of compounds like alkaloids, phenolics, flavonoids, etc. Quantitative estimation of major class of compounds such as total alkaloids, total phenolics and total flavonoids was done by spectrophotometric methods. Polyphenolic contents of selected species are almost comparable. In the case of alkaloids, variations have been observed among the species. Chemical profiles of selected species were compared by HPTLC and HPLC analysis. Major chemical constituents are found to be common for the selected species. HPLC profiles also showed similarity in their peak pattern.ConclusionBased on the phytochemical studies, the species like S. alnifolia, S. acuta and S. rhombifolia contain almost similar types of phytochemicals. However, the chemical constituents of Sida cordata are found to be different from other allied species. Further studies including pharmacological evaluation are required to ensure the therapeutic properties of allied species to confirm the substitute.

Antivenom Properties and Chemical Profiling via Molecular Networking of Mimosa gracilis Extracts.

The species Mimosa gracilis var. capillipes (Benth.) Barneby is used for its antivenom properties in the Coqueiros community, municipality of Catalão, state of Goiás. This study focused on three varieties: M. gracilis Benth. var. gracilis, M. gracilis var. capillipes (Benth.) Barneby, and M. gracilis var. invisiformis Barneby. The chemical profiles of extracts from these varieties were analysed using molecular networking through liquid chromatography with tandem mass spectrometry. Additionally, the study investigated the inhibitory potential of these three varieties against the proteolytic, coagulant, and phospholipase activities of Bothrops and Crotalus venoms. In vitro results confirmed the antivenom potential of nine extracts. Remarkably, the ethanolic extracts of roots from M. gracilis var. capillipes (Benth.) Barneby and the leaves from M. gracilis Benth. var. gracilis exhibited 100 % inhibition of the tested activities. The study also revealed 19 annotated compounds through molecular networking, reported for the first time in the species M. gracilis.

Pollution Characterization and Source Apportionment of Volatile Organic Compounds and Their Odor-causing Species in Industrial Parks

To improve the phenomenon of the volatile organic compounds （VOCs） odor pollution nuisance in industrial parks and to promote the synergistic control of atmospheric VOCs and their odor-causing substances, based on the field observation of atmospheric VOCs in residential living areas and five different types of industrial clusters in industrial parks, we analyzed the pollution characteristics of atmospheric VOCs and their odor-causing volatile organic compounds （O-VOCs） in the residential living areas and each industrial cluster, evaluated the characteristics of the odor activity of the O-VOCs in the industrial parks, and identified the key odor-causing species and their main sources. The results showed that the mean values of atmospheric φ （TVOCs） and φ（O-VOCs） in the residential living area of the industrial park were 102.57×10-9 and 72.33×10-9, respectively. φ（TVOCs） and φ（O-VOCs） were significantly higher in the industrial clusters of basic chemical industry and pharmaceutics than in the other industrial clusters, and the sum （OAVsum） and maximum （OAVmax） of the odor activity values of these two clusters were relatively high, with a potential risk of odor nuisance. Overall, the O-VOCs species with higher odor intensity were similar in residential living areas and the five industrial clusters, and effective control of O-VOCs species such as acrolein, p-diethylbenzene, p-xylene, and 1,3-diethylbenzene is essential to mitigate or eliminate organic odor pollution. The results of the source apportionment of O-VOCs in the residential area showed that the sources of O-VOCs in the residential area were mainly influenced by natural gas chemical and pharmaceutics, and the coefficients of divergence （CDO-VOCs） between the O-VOC chemical profiles from residential areas and those from natural gas chemical and pharmaceutics were 0.31 and 0.38, respectively. Principal component analysis （PCA） also confirmed this result, with residential O-VOCs mainly originating from natural gas chemicals and pharmaceutics, followed by iron and steel manufacturing and automobile manufacturing, with the lowest contribution from the basic chemicals.

Antinociceptive in vivo activity and chemical profiling by UHPLC-MS/MS of stem bark and leaves extracts of Ficus maxima Mill. (Moraceae)

Ethnopharmacological relevanceFicus maxima is a medicinal plant extensively used in traditional medicine by Indigenous peoples across Central and South America. It is a member of the family Moraceae, subgenus Pharmacosycea, employed in treating various conditions, including intestinal parasites, gingivitis, internal inflammations, and snake bites. Despite its significant pharmacological potential, the species remains underrepresented in scientific literature. Aim of the studyThis study aimed to evaluate the in vivo antinociceptive properties of leaf (ELFM) and stem bark (EBFM) extracts from Ficus maxima. Additionally, the chemical composition of these extracts was determined using ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS). Materials and methodsPlant material was collected in Abaetetuba, Pará, Brazil, in October 2013 and subjected to static maceration to obtain crude ELFM and EBFM. Bio-guided fractionation was performed by sequential liquid-liquid partitioning with hexane (Hex), dichloromethane (DCM), and ethyl acetate (EtOAc), yielding the following fractions: ELFM-Hex and EBFM-Hex, ELFM-DCM and EBFM-DCM, and ELFM-EtOAc and EBFM-EtOAc. The biological activity of EBFM, ELFM, and their respective fractions were evaluated using the formalin-induced pain test and the hot plate test, followed by an assessment of their mechanisms of action. The UHPLC-MS/MS analysis was conducted using electrospray ionization (ESI) in both positive and negative modes. Metabolite annotation was facilitated by MS/MS libraries and molecular networks constructed on the GNPS platform. ResultsThe reactivity time to formalin in the neurogenic phase was reduced from 84.7 ± 7.6 s (100%) to 37.3 ± 4.7 s (44%), 33.1 ± 6.3 s (39%), 40.7 ± 7.4 s (48%), 57.2 ± 2.6 s (77%), 49.7 ± 4.1 s (58%), 46.8 ± 8.1 s (55%), and 52.4 ± 5.3 s (61%) after treatment with ASA, morphine, EBFM, ELFM, ELFM-Hex, ELFM-DCM, and ELFM-EtOAc at doses of 30 mg/kg, respectively. In the inflammatory phase, the reactivity time to formalin was reduced from 124.3 ± 25.9 s (100%) to 49.7 ± 4.7 s (40%), 9.8 ± 4.3 s (8%), 32.5 ± 8.5 s (26%), 59.8 ± 16.8 s (48%), and 54.4 ± 7.3 s (44%) after treatment with ASA, morphine, EBFM, ELFM, and ELFM-Hex at doses of 30 mg/kg, respectively. A reversal of the antinociceptive action of EBFM and ELFM was observed in the inflammatory phase after treatment with atropine, a muscarinic antagonist, and naloxone, an opioid antagonist, respectively. In the hot plate test, EBFM showed Antinociceptive Activity (AA) of 62.6 ± 9.2% after 90 min; however, there was a reversal of AA to 8.6 ± 2.8% when naloxone was used. The UHPLC-MS/MS metabolite analysis revealed the presence of loliolide (3), luteolin (13), lupeol (14), gallic acid (15), chlorogenic acid (16), pygenic acid A (17), and other metabolites from the alkaloids and fatty acids classes.