Chemical Profiles Research Articles

Volatile Constituents of Cymbopogon citratus (DC.) Stapf Grown in Greenhouse in Serbia: Chemical Analysis and Chemometrics

The present study investigated the volatile constituents of Cymbopogon citratus (lemongrass) grown in a greenhouse environment in Serbia, marking the first commercial cultivation of the plant for essential oil production in the region. The essential oils and hydrolates obtained through steam distillation were analyzed via gas chromatography–mass spectrometry (GC-MS), and the resulting chemical data were further processed using chemometric methods. This study applied quantitative structure retention relationship (QSRR) analysis, employing molecular descriptors (MDs) and artificial neural networks (ANNs) to predict the retention indices (RIs) of the compounds. A genetic algorithm (GA) was used to select the most relevant MDs for this predictive modeling. A total of 29 compounds were annotated in the essential oils, with geranial and neral being the dominant components, while 37 compounds were detected in the hydrolates. The ANN models effectively predicted the RIs of both essential oils and hydrolates, demonstrating high statistical accuracy and low prediction errors. This research offers valuable insights into the chemical profile of lemongrass cultivated in temperate conditions and advances QSRR modeling for essential oil analysis.

Chemical Profiling of Polar Lipids and the Polyphenolic Fraction of Commercial Italian Phaseolus Seeds by UHPLC-HRMS and Biological Evaluation

The common bean (Phaseolus vulgaris L.) is one of the oldest food crops in the world. In this study, the ultra-high-performance liquid chromatography high-resolution mass spectrometry (UHPLC-MS/MS) technique was used to characterize the polar lipid composition and polyphenolic fraction of five bean varieties commonly consumed in Italy: Cannellino (PVCA), Controne (PVCO), Borlotti (PVBO), Stregoni (PVST), and Vellutina (PVVE). Lipid content represents a minor fraction of the whole metabolome in dry beans, and little is known about their polar lipids, which could be potentially bioactive components. Thirty-three compounds were detected through UHPLC-MS/MS, including oxylipins, phospholipids, N-acyl glycerolipids, and several fatty acids. The dichloromethane extracts were subjected to principal component analysis (PCA), with the results showing greater differentiation for the Borlotti variety. Moreover, 27 components belonging to different polyphenol classes, such as phenolic acids, flavonoids, catechins, anthocyanins and their glycosides, and some saponins, were identified in the hydroalcoholic seed extracts. In addition, the mineral content of the beans was determined. Considering the high number of compounds in the five apolar seed extracts, all samples were examined to determine their in vitro inhibitory activity against the enzyme cyclooxygenase-2 (COX-2), which is inducible in inflammatory cells and mediates inflammatory responses. Only PVCO showed the best inhibition of the COX-2 enzyme with an IC50 = 31.15 ± 2.16 µg/mL. In light of these results, the potential anti-inflammatory properties of PVCO were evaluated in the LPS-stimulated murine macrophage cell line J774A.1. Herein, we demonstrate, for the first time, that PVCO at 30 µg/mL can significantly reduce the release of TNF-α, with a less significant anti-inflammatory effect being observed in terms of IL-6 release.

Comparative Evaluation of the Chemical Components and Anti-Inflammatory Potential of Yellow- and Blue-Flowered Meconopsis Species: M. integrifolia and M. betonicifolia.

Background/Objectives:Meconopsis has long been used in traditional Tibetan medicine to treat various inflammatory and pain-related conditions. However, blue-flowered Meconopsis (M. betonicifolia) is becoming increasingly scarce due to overharvesting. As a potential alternative, yellow-flowered Meconopsis (M. integrifolia) shows promise but requires comprehensive characterization. This study aimed to evaluate and compare the anti-inflammatory potential of yellow- and blue-flowered Meconopsis species. Methods: Liquid chromatography-mass spectrometry (LC-MS) techniques were used to analyze the chemical profiles of yellow- and blue-flowered Meconopsis. Putative targets of shared constituents were subjected to GO and disease enrichment analysis. The LPS-induced RAW264.7 macrophage model was employed to assess anti-inflammatory effects. Metabolomics was applied to gain mechanistic insights. Results: LC-MS revealed over 70% chemical similarity between species. Enrichment analysis associated targets with inflammation-related pathways. In macrophage assays, both species demonstrated dose-dependent antioxidative and anti-inflammatory activities, with yellow Meconopsis exhibiting superior efficacy. Metabolomics showed modulation of key inflammatory metabolic pathways. Conclusions: This integrative study validated yellow-flowered Meconopsis as a credible alternative to its blue-flowered counterpart for anti-inflammatory applications. Metabolic profiling provided initial clues regarding their multi-targeted modes of action, highlighting their potential for sustainable utilization and biodiversity conservation.

Passiflora By-Products: Chemical Profile and Potential Use as Cosmetic Ingredients

The cosmetics industry is constantly growing and occupies an important place in South American countries’ economies. Formulations increasingly incorporate ingredients from natural sources to promote sustainable and innovative productions, as well as to gain greater consumer acceptance. According to FAO, waste from post-harvest and food processing in developing countries exceeds 40%, generating significant environmental impacts and stimulating interest in adding value to these wastes, particularly in the fruit and vegetable sector in South American countries, thus contributing to the achievement of the UN Sustainable Development Goals (SDGs). By-products from harvesting and fruit processing of Passiflora species such as leaves, stems, peel, and seeds are a source of bioactive compounds; however, most of them are wasted. This study aims to compile reports on the chemical composition of cultivated Passiflora species, find evidence of the cosmetic activity of their extracts, and estimate their potential for inclusion in cosmetic formulations.

Goondapyrones A-J: Polyketide α and γ Pyrone Anthelmintics from an Australian Soil-Derived Streptomyces sp.

An investigation of ×19 soil samples collected under the auspices of the Australian citizen science initiative, Soils for Science, returned ×559 chemically dereplicated microbial isolates, of which ×54 exhibited noteworthy anthelmintic activity against either the heartworm Dirofilaria immitis microfilaria and/or the gastrointestinal parasite Haemonchus contortus L1-L3 larvae. Chemical (GNPS and UPLC-DAD) and cultivation (MATRIX) profiling prompted a detailed chemical investigation of Streptomyces sp. S4S-00196A10, which yielded new anthelmintic polyketide goondapyrones A-J (1-10), together with the known actinopyrones A (11) and C (12). Structures for 1-12 were assigned on the basis of detailed spectroscopic and chemical analysis, with preliminary structure activity relationship analysis revealing selected γ-pyrones >50-fold and >13-fold more potent than isomeric α-pyrones against D. immitis mf motility (e.g., EC50 0.05 μM for 1; EC50 2.7 μM for 5) and H. contortus L1-L3 larvae development (e.g., EC50 0.58 μM for 1; EC50 8.2 μM for 5), respectively.

Chemical Profile, Antibacterial and Toxicological Study of Asparagus setaceus (KUNTH)

Objective: The objective of this work was to obtain the chemical profile and verify the biological activities of ethanolic extract from the leaves of Asparagus setaceus. Method: The extract was obtained with cold ethanol and the classes of secondary metabolites were identified with specific reagents. The antibacterial assays were performed using the microdilution method against the standard bacteria, Gram +: Sthaphylococcus aureus, Streptococcus mutans and Enterococcus faecalis and Gram -: Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoneae and two multidrug-resistant strains: Escherichia coli 27 and Staphylococcus aureus 358 and the resistance modulation assay was performed using aminoglycoside and beta- lactam antibiotics. Toxicity was tested against the microcrustacean Artemia salina (Leach) ranging in concentrations from 10 to 500 μg/mL Results and Discussion: The ethanolic extract of Asparagus setaceus (EEAS) indicated the presence of phenols, condensed tannins, anthocyanins, anthocyanidins, flavones, flavonols, xanthones, chalcones, aurones, flavononols, catechins, leukoanthocyanidins, flavones and saponins. The EEAS presented CL50 of 90.22 μg/ mL. The microbial assay showed inhibition for standard strains of Gram + and Gram bacteria - but in the multidrug-resistant strains it showed clinically non-signific results. For the modulation of antibiotic action against bacterial strains, EEAS presented both synergistic and antagonistic action, with the synergistic action being more expressive on benzylpenicillin, amikacin and gentamicin in front of Escherichia coli 27. The aminoglycoside antibiotics showed synergistic activity on all bacteria tested. Research Implications: Given the results, it was found that the ethanolic extract of the leaves of Asparagus setaceus (Kunth) disp of chemical and biological properties that can contribute to the elaboration of therapeutic resources against inflammatory and bacterial infectious processes. Keywords: Antibacterial Assay, Secondary Metabolites, Modulation, Asparagus setaceus.

Hard X-ray Photoelectron Spectroscopy Probing Fe Segregation during the Oxygen Evolution Reaction.

NiFe electrocatalysts are among the most active phases for water splitting with regard to the alkaline oxygen evolution reaction (OER). The interplay between Ni and Fe, both at the surface and in the subsurface of the catalyst, is crucial to understanding such outstanding properties and remains a subject of debate. Various phenomena, ranging from the formation of oxides/(oxy)hydroxides to the associated segregation of certain species, occur during the electrochemical reactions and add another dimension of complexity that hinders the rational design of electrodes for water splitting. In this work, we have developed the procedure for the quantification of chemical depth profiling by XPS/HAXPES measurements and applied it to two NiFe electrodes with different porosities. The main outcome of this study is related to the surface reconstruction of the electrodes during the OER, followed at two different depths by means of X-ray photoelectron spectroscopy. We find that Fe initially segregates at the surface when exposed to ambient conditions, resulting in the formation of an inactive FeOx phase. In addition, the porosity of the catalyst plays a significant role in the segregation process and thus in the performance of the electrode. In particular, the higher porosity of the nanostructured sample is responsible for a more pronounced diffusion of Fe from the subsurface to the surface with a more effective suppression of the activity of the Ni1-xFexOOH phase. These results highlight the importance of the fact that the chemical state of the surface of a multielement system is a snapshot in time, dependent on both external parameters, such as the applied potential and the adjacent electrolyte, and the underlying bulk properties accessible with HAXPES.

Chemical Composition and Biological Activity of Hypericum Species-H. hirsutum, H. barbatum, H. rochelii.

St. John's wort (Hypericum perforatum, Hypericaceae) is the most well-known species in the genus Hypericum, which comprises several hundred species. This study investigates the biological and phytochemical potential of the under-researched Hypericum species, H. hirsutum, H. barbatum, and H. rochelii. A high level of similarity between the chemical profiles of H. hirsutum and H. barbatum and the official source of the herbal drug (H. perforatum) was shown, but a higher content of quercetin and rutin was also found in all three evaluated species (116-230 µg/g dry herb). The highest amount of phenolics (195 mg GAE/g) was recorded in H. hirsutum extract, while the highest amount of flavonoids (47 mg QE/g) was recorded in H. barbatum extract. The evaluated species were excellent scavengers of DPPH, OH, and NO radicals, as well as strong ferric ion reducers in the FRAP test. Prominent monoamine oxidase A and α-glucosidase inhibition was observed, compared to modest inhibition of monoamine oxidase B, α-amylase, and acetylcholinesterase. High activity against Gram-positive MRSA S. aureus was demonstrated for the tested species, with MIC/MBC values recorded at 12.5 µg/mL. Antifungal activity against Candida strains was not observed. The obtained results emphasize the need for further investigation of species of the genus Hypericum to discover potentially new sources of biologically active compounds.

Development of hydro-distillation extraction and macroporous resin enrichment method for GC–MS chemical profiling of volatile components in the dried root of Gentiana dahurica Fisch

The dried root of Gentiana dahurica Fisch. has an intensive flavour, which suggests the presence of volatile compounds. Thus, this study aimed to develop an effective extraction method for GC–MS profiling of volatile compounds of G. dahurica. Hydro-distillation and subsequent resin enrichment (HDRE) was developed and applied to the analysis of G. dahurica in comparison with simultaneous distillation and extraction (SDE), and ultrasonic assisted dichloromethane extraction (uDCM). The major components were azulene (33.83%), 1-hexanoic acid (14.19%) and octanoic acid (11.39%) in the HDRE; octanoic acid (17.24%), nonanoic acid (13.29%) and 2,4-di-t-butylphenol (12.73%) in the SDE; and α-amyrin (25.05%), β-amyrin acetate (15.11%) and β-amyrone (4.61%) in the uDCM. Moreover, the HDRE extract was shown to have certain antimicrobial activity against four bacterial strains. Thus, the HDRE method is a promising sample preparation method for GC-MS chemical profiling of volatile components of the dried roots of medicinal plants.

Myrciaria jaboticaba Fruit Peel: Bioactive Composition as Determined by Distinct Harvest Seasons and In Vitro Anti-Cancer Activity.

Jaboticaba (Myrciaria jaboticaba) is a recognizable and unique crop from Brazil. The fruit's byproducts are currently being studied, given their bioactive composition and promising anti-cancer potential. It is not evident, however, if different harvesting seasons can modify the chemical profile and antioxidant capacity of jaboticaba fruit fractions. Furthermore, as there is limited data for jaboticaba's anti-proliferative effects, additional assessments are required to improve the robustness of these findings. Therefore, this study aimed to determine the composition of the peel of jaboticaba collected in two periods (May-off-season, sample 1-and August-October-peak season, sample 2) and test the peel's richest anthocyanin sample against colorectal cancer (CRC) cell lines. To accomplish this, proximate, spectrophotometric, and chromatographic analyses were performed in two freeze-dried samples; and anti-proliferative and/or colony-forming assays were carried out in Caco-2, HT29, and HT29-MTX cells. As a result, sample 2 showed the highest levels of polyphenols overall, including flavonoids and anthocyanins. This sample displayed significative higher contents of cyanidin-3-O-glucoside (48%) and delphinidin-3-O-glucoside (105%), in addition to a superior antioxidant capacity (23% higher). Sample 1 showed higher amounts of total protein, gallic acid (20% higher), and specific carotenoids. An aqueous extract from sample 2 was tested against CRC, showing anti-proliferative effects for Caco-2 cells at 1 and 2 mg/mL concentrations, with IC50 values of 1.2-1.3 mg/mL. Additionally, the extract was able to inhibit cell colony formation when tested at both low and high concentrations. In conclusion, jaboticaba collected in the main season stands out regarding its polyphenol composition and holds potential against cancer cell growth.

Friedericia chica, a medicinal plant from the Amazon region, is repellent against Aedes aegypti: in vivo andmolecular dockingevidence.

Fridericia chica is widely distributed in Brazil, where it is commonly known as crajiru or pariri in several regions. Despite its popular use for treating inflammations and as an insect repellent, there has been limited assessment of its chemical and biological properties, including its bioinsecticide activities. In this study, we conducted phytochemical analyses and investigated the larvicidal and repellent effects of F. chica against the mosquito Aedes aegypti. The F. chica (HEFc) hydroalcoholic extract was partitioned using column chromatography, and subfractions were analyzed using chromatographic and spectroscopic analyses (ESI-IT-MSn and NMR). In addition, HEFc was evaluated for its larvicidal and repellent activities. Phytochemical analyses revealed the presence of 17 constituents, including 2,4-dihydroxybenzoic and p-coumaric acids, along with umbelliferone, acetovanilone, myricetin-3-O-glucuronide, and cis-isorhapontigenin, which are reported for the first time in this species. Although no larvicidal effect was observed at the doses tested, the HEFc exhibited promising repellent effects against A. aegypti, which aligns with its ethnopharmacological potential. In addition, molecular docking studies demonstrated that the compounds of HEFc interacted efficiently with insect odorant binding proteins (OBPs), providing repellent effects. Consistent with the chemical profile and in silico studies, preparations of F. chica have considerable repellent potential.

Chemical profiling and bioactivity analysis of shoots and roots essential oil of Indian Blumea mollis D. Don (Merr.)

Aromatic plants contain essential oils, potent extracts renowned for therapeutic benefits. Essential oils are commonly utilized due to their diverse range of phytochemicals that possess therapeutic properties. The present study analyses the chemical composition of the essential oil obtained from shoots and roots of Blumea mollis (Family: Asteraceae), using GC-FID and GC-MS techniques. A total of 49 and 46 compounds were identified from shoots and roots accounting for 95.6 % and 88.4 % respectively. β-caryophyllene is reported as major compound 36.2 ± 0.50 % in essential oil of the shoots and 33.8 ± 0.55 % in essential oil of the roots. Both essential oils of shoots and roots were dominated by sesquiterpene hydrocarbons (59.2–76.4%), followed by oxygenated sesquiterpene (14.9–20.3%). The in vitro antioxidant activity was determined using DPPH radical scavenging activity, H2O2 radical scavenging activity, and Iron(II) complexing activity. The highest antioxidant activity was observed in root essential oil of B. mollis. The oils also inhibited the activity of α-amylase with IC50 of 3.53 ± 0.04 μg/ml (shoot), 3.45 ± 0.04 μg/ml (root). Root oil also showed good activity for protein denaturation with IC50 of 3.02 ± 0.03 g/ml as compared to shoot essential oil. This is first time that essential oil constituent and biological activity of B. mollis roots and shoots have been characterized from India.

Rapid identification of chemical profiles in vitro and in vivo of Huan Shao Dan and potential anti-aging metabolites by high-resolution mass spectrometry, sequential metabolism, and deep learning model.

Aging is marked by the gradual deterioration of cells, tissues, and organs and is a major risk factor for many chronic diseases. Considering the complex mechanisms of aging, traditional Chinese medicine (TCM) could offer distinct advantages. However, due to the complexity and variability of metabolites in TCM, the comprehensive screening of metabolites associated with pharmacology remains a significant issue. A reliable and integrated identification method based on UPLC-Q Exactive-Orbitrap HRMS was established to identify the chemical profiles of Huan Shao Dan (HSD). Then, based on the theory of sequential metabolism, the metabolic sites of HSD in vivo were further investigated. Finally, a deep learning model and a bioactivity assessment assay were applied to screen potential anti-aging metabolites. This study identified 366 metabolites in HSD. Based on the results of sequential metabolism, 135 metabolites were then absorbed into plasma. A total of 178 peaks were identified from the sample after incubation with artificial gastric juice. In addition, 102 and 91 peaks were identified from the fecal and urine samples, respectively. Finally, based on the results of the deep learning model and bioactivity assay, ginsenoside Rg1, Rg2, and Rc, pseudoginsenoside F11, and jionoside B1 were selected as potential anti-aging metabolites. This study provides a valuable reference for future research on the material basis of HSD by describing the chemical profiles both in vivo and in vitro. Moreover, the proposed screening approach may serve as a rapid tool for identifying potential anti-aging metabolites in TCM.

Emission Factors, Chemical Composition and Ecotoxicity of PM10 from Road Dust Resuspension in a Small Inland City

Road dust resuspension in urban environments can contribute to high human exposure to metal(loid)s, polycyclic aromatic hydrocarbons, and other potentially toxic organic compounds. However, for many regions, information on loadings, emission factors and chemical profiles is lacking to accurately apply emission inventories and source apportionment models. In the present study, PM10 samples were collected with an in situ road dust sampler from eleven representative streets of Bragança, an inland city of the Iberian Peninsula, and were analysed for organic and elemental carbon by a thermal-optical technique, elemental composition by ICP-MS and ICP-OES, and ecotoxicity by a luminescence inhibition bioassay with Allivibrio fischeri. A global emission factor of 5.36 ± 2.35 mg veh−1 km−1 was obtained but in suburban areas the values reached twice the average. Total carbon accounted for 14.9 ± 6.8% of the PM10 mass, while element oxides represented the largest share (28.6 ± 18.7%). Very high enrichments were found for typical traffic-related elements such as Cu, Zn, S, Pb and Ni. The geochemical index Igeo further confirmed that road dust of the study region is extremely contaminated by elements mainly originated from tyre and brake wear. Although the total non-carcinogenic and carcinogenic risks associated with metal exposure were found to be low for both children and adults, the bioluminescence inhibition assay showed (eco)toxic responses for all samples, indicating that road dust resuspension may pose a significant human health and ecological threat.

Chemical and sensory profile of lager beers hopped with new Czech bitter varieties Boomerang and Gaia

Characterising the sensory profiles of beers made from new hop varieties is of considerable importance for their application in brewing. New Czech bitter varieties Boomerang and Gaia were tested in three-year pilot brews (200 l) of 12% single-hopped pale lager, produced in kettle and kettle+dry-hopped variants. The hop-derived aroma and bitterness profile of the beers was evaluated using a comprehensive descriptive method. Hop-related volatiles in beer were determined by GC/MS-MS method. Both of these bitter varieties showed a pleasant bitterness profile even in dry-hopped beers. The overall impression of the beers from the varieties tested was favourable, at the level of the control beer (Saaz). The profile of hop derived volatiles and aroma in beers from Gaia and Boomerang varieties were different. The results show the potential of Boomerang for both single kettle-hopped beers and dry-hopped lagers due to its interesting aroma profile (spicy, herbal, floral). The Gaia variety can be used in a similar way, with a preference for dry hopping to give a well-balanced hop-derived aroma profile. Both varieties have shown considerable potential for the production of new beer brands, and their drought tolerance may also help their widespread cultivation.

Advancing antimicrobial efficacy of Cucumis momordica seeds: Nanoemulsion application in Eurotium cristatum-mediated solid-state fermentation

This study explores the enhancement of Cucumis momordica seed powder's properties through Eurotium cristatum-mediated solid-state fermentation (SSF) and its application in nanoemulsions, emphasizing protein content, functional properties, stability, and antimicrobial activity. The protein content increased significantly from 23.28±0.23 % in the control to 29.83±0.12 % after 144 h of fermentation. The Cucumis momordica seed powder fermented for 96 h was further analyzed for its functional properties and characterization. The water absorption capacity was increased from 0.91 to 2.56 g/g, and oil absorption capacity from 0.79 to 1.16 g/g. SEM and FTIR analyses revealed morphological changes and chemical profile alterations, indicating enzymatic degradation and enhanced functional properties. Nanoemulsions from fermented powder showed reduced droplet sizes (148±0.34 nm to 126±0.37 nm) and more negative zeta potentials (-24.5±0.12 mV to −25.79±0.18 mV), suggesting improved stability. Temperature stability was superior in fermented seed powder nanoemulsions, demonstrating enhanced thermal resistance. Antimicrobial tests against E. coli and S. aureus showed significantly lower MIC and MBC values for fermented powder nanoemulsions (E. coli MIC: 1.089 mg/mL, MBC: 2.189 mg/mL; S. aureus MIC: 0.459 mg/mL, MBC: 1.196 mg/mL), indicating increased antimicrobial efficacy. These results highlight the potential of SSF and nanoemulsion technology in advancing the functionality and application of Cucumis Momordica seeds as natural antimicrobial agents.

Antimicrobial Activities of Essential Oils of Different Pinus Species from Bosnia and Herzegovina

Background/Objectives: The emergence of antimicrobial resistance has urged researchers to explore new antimicrobial agents, such as essential oils (EOs). The aim of this study was to examine chemical composition and antimicrobial activity of the EOs from the needles and green cones of four Pinus species (Pinus mugo Turra., P. nigra J.F., P. syilvestris L., and P. halepensis Miller) from Bosnia and Herzegovina. Methods: Chemical profiles of EOs were assessed by gas chromatography, while microdilution method was used to test their antimicrobial activity. A synergistic action of EOs and gentamicin was investigated by the checkerboard assay. Results: The chemical composition of the tested EOs showed a high percentage of α-pinene, (E)-caryophyllene, limonene, germacrene D, myrcene, and δ-3-carene. EO from green cones of P. sylvestris showed high efficiency against S. aureus and E. faecalis. The MIC of P. nigra cones’ EO was 100 μg/mL against E. coli. The EO of P. halepensis green cones demonstrated the strongest activity against E. faecalis. EOs of P. halepensis needles and green cones exhibited the highest activity against C. albicans. Further, synergistic interaction was detected in combination of the selected EOs/gentamicin toward S. aureus and K. pneumoniae. Conclusions: Among the tested EOs, oils of P. sylvestris cones and P. halepensis cones and needles showed the greatest antimicrobial activity. The same EOs and EO from P. nigra cones displayed synergistic potential in combination with gentamicin, supporting their utilization as antimicrobial agents alone or in combination with antibiotics, which is in line with their ethnopharmacological usage and circular bioeconomy principles.

Comparative study of chemical constituents and biological potency in Lantana camara Linn. leaf essential oil collected from two different sites in Northeast India

The ubiquitous occurrence of Lantana camara highlights its exceptional ecological versatility. Leaves of L. camara were obtained for this study from two different locations of NE, India. Hydro distillation was used to extract the essential oils from the leaves, and gas chromatography-mass spectrometry (GC-MS) and gas chromatography-flame ionization detection (GC-FID) were used to study the chemical profiles of the isolated oils. The essential oil analysis detected 35 components in total essential oil from Location 1 (BLCEO) while in Location 2 essential oil (JLCEO), 29 components were identified. Caryophyllene, humulene and sabinene were present in considerably major amounts in both BLCEO and JLCEO, though variation in area percentage was seen. The anti-oxidant properties of BLCEO were better than that of JLCEO. The BLCEO has also exhibited better results in inhibiting acetylcholinesterase. However, both the essential oils did not show any prominent results in α-amylase inhibitory assay and anti-tyrosinase activity. In this study, the phytochemical composition and their effect on the bioactivity of both samples were observed. The chemical constitution of L. camara essential oils (LCEO) and its possible ecological ramifications have also been well explained.

An Integrated Strategy for Chemical Profile Establishment of Premna Microphylla Turcz. leaves and Metabolites in Vivo.

Premna microphylla Turcz. (PMT) is a traditional food and medicinal plant, which has been used to treat cure hemostasis, rheumatism and dysentery. However, it still lacks a clear understanding about chemical profile of PMT and metabolites in vivo. To establish a rapid and efficient analytical method for the identification of phytochemical in PMT and metabolites in vivo. Firstly, the fingerprint of PMT was established by high-performance liquid chromatography (HPLC) with methodology validation. Then, the phytochemical composition in PMT leaves were identified using ultra-performance liquid chromatography tandem quadruple time-of-flight mass spectrometry (UPLC-QTOF-MS/MS). Finally, the prototype and correlated metabolites were detected after oral administration in mice to understand the absorption and metabolism of phytochemical in vivo. The result showed established HPLC method for fingerprints evaluation of PMT has good precision, repeatability and stability. Additionally, a total of 103 phytochemicals were identified in PMT, mainly including flavonoids and terpenoids. Then, 37 prototype components and 20 derived metabolites in vivo were detected. In this study, we constructed a fingerprint method which has good stability, precision and repeatability, and the fingerprint of PMT was established. Then the chemical profile of PMT in vitro and in vivo was performed. The result showed that flavonoids and terpenoids were the main phytochemicals in PMT, and methylation, sulfonation, dihydroxylation were the main metabolic pathway in vivo. The present study provided the phytochemical basis for the subsequent study of pharmacological activity.

Characterization of Differences in Chemical Profiles and Antioxidant Activities of Schisandra chinensis and Schisandra sphenanthera Based on Multi-Technique Data Fusion

Schisandra chinensis (Turcz.) Baill. (S. chinensis) and Schisandra sphenanthera Rehd. et Wils (S. sphenanthera) are called “Wuweizi” in traditional Chinese medicine, and they have distinct clinical applications. To systematically compare the differential characteristics of S. chinensis and S. sphenanthera, this study employed ultra-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) and gas chromatography–mass spectrometry (GC-MS) to construct chemical profiles of these two species from different regions. In total, 31 non-volatiles and 37 volatiles were identified in S. chinensis, whereas 40 non-volatiles and 34 volatiles were detected in S. sphenanthera. A multivariate statistical analysis showed that the non-volatiles tigloygomisin P, schisandrol A, schisantherin C, and 6-O-benzoylgomisin O and the volatiles ylangene, γ-muurolene, and β-pinene distinguish these species. Additionally, the metabolism of oxygen free radicals can contribute to the development of various diseases, including cardiovascular and neurodegenerative diseases. Therefore, antioxidant activities were evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS) scavenging assays. The results showed that S. sphenanthera exhibited significantly higher antioxidant potential. A gray relational analysis indicated that the key contributors to the antioxidant activity of S. chinensis were schisandrol A, gomisin G, schisantherin C, pregomisin, gomisin J, and schisantherin B. For S. sphenanthera, the key contributors included gomisin K2, schisantherin B, gomisin J, pregomisin, schisantherin C, schisandrin, gomisin G, schisantherin A, schisanhenol, and α-pinene. The identification of the differential chemical markers and the evaluation of the antioxidant activities provide a foundation for further research into the therapeutic applications of these species. This innovative study provides a robust framework for the quality control and therapeutic application of S. chinensis and S. sphenanthera, offering new insights into their medicinal potential.