Gas Chromatography-mass Spectrometry Research Articles

Phytochemical Profile and Bioactive Compounds in Aqueous Seed Extract of Irvingia gabonensis: A GC-MS Analysis

Irvingia gabonensis, commonly known as African mango, has gained significant attention for its nutritional and medicinal properties. This study investigated the phytochemical profile and identified bioactive compounds present in the aqueous seed extract of I. gabonensis using Gas Chromatography-Mass Spectrometry (GC-MS). The analysis revealed a variety of bioactive compounds, including fatty acids (e.g., palmitic acid, linoleic acid), terpenoids, alkaloids, and phenolic compounds. Key findings include the high peak area percentages of 2-Undecanone (31.3%) and 1,3-O-Benzylidine glyceryl-2-myric (15.4%), suggesting their significant bioactivity. The results indicate potential therapeutic applications in managing oxidative stress, inflammation, and metabolic disorders. Further studies, including in vivo evaluations, are recommended to explore these therapeutic potentials and establish safety profiles.

The low enoyl-acyl carrier protein reductase activity of FabI2 is responsible for the high unsaturated fatty acid composition in Sinorhizobium meliloti

BackgroundSinorhizobium meliloti is noted for its exceptional capacity to produce unsaturated fatty acids (UFAs). Earlier studies have indicated that S. meliloti primarily employs the FabA-FabB pathway for UFA synthesis, however, the mechanisms remain elusive. This study was conducted to elucidate these mechanisms responsible for the significant UFA production in S. meliloti.MethodsThe genes encoding enoyl-acyl carrier protein (ACP) reductase (ENR) were disrupted using the suicide plasmid pK18mobsacB, followed by the creation of single-crossover and double-crossover mutants. The ENR proteins were expressed in Escherichia coli BL21(DE3) strains and subsequently purified. Their enzymatic activities were assessed through gel electrophoresis and NADH oxidation assays. Additionally, the fatty acid composition was determined using gas chromatography-mass spectrometry (GC-MS) and thin-layer chromatography.ResultsOur findings demonstrate that the heterologous expression of fabI2 in a temperature-sensitive E. coli fabI mutant results in a significant enhancement of UFA production. Genetic analyses confirmed that fabI2 is an indispensable gene in the S. meliloti genome, as it cannot be disrupted. Interestingly, we observed that fabI2 could only be functionally replaced by the Enterococcus faecalis fabI gene and not by the homologous fabI1 from S. meliloti, E. coli fabI, or Pseudomonas aeruginosa fabV. Furthermore, we validated that the deletion of fabI1 in S. meliloti triggered an increase in UFA production compared to the wild-type strain Rm1021.ConclusionsIn this study, we identified the ENR, encoded by the S. meliloti SMc00326 gene (fabI2), as playing a pivotal role in the biosynthesis of UFAs. Additionally, the FabI1 enzyme, encoded by SMc00005, was found to modulate the fatty acid composition within S. meliloti. Together, these discoveries establish a foundation for the development of a model that explains the significant contribution of FabI2 to the robust synthesis of UFAs in S. meliloti.

Enhanced Stability and Prolonged Insect-Repellent Action of Essential Oil-Loaded Nanostructured Lipid Carriers

Mosquito-borne diseases are a global health concern, necessitating effective and long-lasting insect repellents. This study investigated the physicochemical properties, stability, release kinetics, and efficacy of nanostructured lipid carriers (NLCs) and conventional emulsions (CEs) containing essential oils (NLC EOs) for insect-repellent applications. The droplet size of the CE was 18.46 ± 1.78 μm (Span 0.27 ± 0.06), while the NLC measured 136 ± 10.7 nm (PDI 0.26 ± 0.2) with a ζ-potential of –68 mV ± 2.2 mV (width 4.3 ± 0.1). EO incorporation did not significantly alter droplet size or ζ-potential. Gas chromatography–mass spectrometry confirmed an EO content of 8.57 ± 0.15 mg/mL in the CE EO and 7.75 ± 0.05 mg/mL in the NLC EO, with the NLC retaining a higher EO content over 90 days. Stability tests demonstrated consistent droplet sizes and ζ-potential for both formulations during storage. Release kinetics revealed diffusion-based release mechanisms, with the NLC providing a more sustained release than the CE. In a field test against mosquito species most frequently found in Greece, the NLC EO exhibited a significantly longer complete protection time (CPT) of 45 min, demonstrating more effective, long-lasting insect-repellent action. These findings revealed the NLC’s ability to retain volatile EO components efficiently, offering promising implications for long-lasting insect-repellent action.

Placental nutrient and transport system in fetus with small for gestational age and growth restriction compared to appropriate for gestational age

BACKGROUND Fetal growth restriction (FGR) has multifactorial etiology, including nutrition. Fetal nutrient status depends not only on an adequate supply of key nutrients but also optimal delivery, served by the placenta as a major metabolic and transport organ. This study aimed to evaluate the status of placental oxygen and nutrient concentration and their transporters between appropriate for gestational age (AGA), small for gestational age (SGA), and FGR. METHODS This cross-sectional study was conducted at Cipto Mangunkusumo Hospital, Jakarta, from July 2018 to December 2020. Patients were divided into 3 groups, namely AGA, SGA, and FGR. The placental samples were taken following delivery. Placental concentration of glucose, amino acids (AAs), and fatty acids (FAs) were measured by calorimetric assay, liquid chromatography-tandem mass spectrometry, and gas chromatography-mass spectrometry, respectively. Placental concentration of vascular endothelial growth factor (VEGF), glucose transporter 1 (GLUT1), system y+L, and fatty acid transport protein 1 (FATP1) were examined using enzyme-linked immunosorbent assay. RESULTS A total of 57 subjects participated in the study. Compared with the AGA group, the SGA and FGR groups had lower placental AA concentration (p = 0.004), higher placental FA concentration (p = 0.048), higher placental expression of VEGF (p = 0.003), system y+L (p = 0.07), and FATP1 (p = 0.021). No difference in placental glucose and GLUT1 concentration was observed among all groups (p = 0.301). CONCLUSIONS The similar profile of macronutrient concentration with increased expression of oxygen and several nutrient transporters in SGA and FGR groups might indicate similar pathogenesis between these groups.

Pre-pregnancy obesity is associated with an altered maternal metabolome and reduced Flt3L expression in preterm birth

Mechanisms linking pre-pregnancy obesity to increased preterm birth risk are unclear. Here, we examined the impact of pre-pregnancy obesity on metabolites, Fms-related tyrosine kinase 3 ligand (Flt3L), and proinflammatory cytokine profiles in preterm birth. We used cytokine bead array, ELISA and Gas Chromatography-Mass Spectrometry (GC-MS) to determine cytokine and metabolite profiles in maternal and cord blood samples from 124 pregnant women in Australia, who gave birth at term (n = 86) or preterm (n = 38). Besides the expected variations in birth weight and gestational age, all demographic characteristics, including pre-pregnancy body mass index, were similar between the term and preterm birth groups. Mothers in the preterm birth group had reduced Flt3L (P = 0.002) and elevated IL-6 (P = 0.002) compared with term birthing mothers. Among mothers who gave birth preterm, those with pre-pregnancy obesity had lower Flt3L levels (P = 0.02) compared with lean mothers. Flt3L and IL-6 were similar in cord blood across both groups, but TNFα levels (P = 0.02) were reduced in preterm newborns. Metabolomic analysis revealed significant shifts in essential metabolites in women with pre-pregnancy obesity, some of which were linked to preterm births. Our findings suggest that maternal pre-pregnancy obesity alters the metabolome and reduces Flt3L expression, potentially increasing risk of preterm birth.

Geochemical characteristics and depositional conditions of the Lower-Middle Jurassic source rocks in the Southern margin of the Junggar Basin, NW China

The Lower-Middle Jurassic source rocks are identified as the primary contributors along the southern margin of the Junggar Basin. To elucidate their geochemical characteristics, a comprehensive and unprecedented collection of deep Basin (>4500 m) source rock samples was undertaken in the region. A systematic analysis of 124 samples was performed, including studies on organic carbon, Rock-Eval, and organic petrology. Additionally, Gas Chromatography-Mass Spectrometry (GC-MS) analysis was conducted on 21 selected samples. The findings reveal that the Lower-Middle Jurassic source rocks were deposited in a weakly oxidizing to reducing freshwater environment, predominantly comprising liptinite, and vitrinite organic macerals, with a high abundance of Types III and II organic matter. Maturity assessments indicate a varied reservoir formation potential along the southern margin of the Junggar Basin, with the western part generally exhibiting lower maturity levels compared to the central and eastern regions. This suggests that condensate gas reservoirs are more likely to form in the central and eastern areas, while the western part is more favorable for oil reservoir formation. These results underscore the “source control” characteristics of the southern margin of the Junggar Basin.

Engineering an Ultrafast Ambient NO2 Gas Sensor Using Cotton-Modified LaFeO3/MXene Composites.

This work presents a room-temperature (RT) NO2 gas sensor based on cotton-modified LaFeO3 (CLFO) combined with MXene. LaFeO3 (LFO), CLFO, and CLFO/MXene composites were synthesized via a hydrothermal method. The fabricated sensor, utilizing MXene/CLFO, exhibits a p-type behavior and fully recoverable sensing capabilities for low concentrations of NO2, achieving a higher response of 14.2 times at 5 ppm. The sensor demonstrates excellent performance with a response time of 2.7 s and a recovery time of 6.2 s, along with notable stability. The sensor's sensitivity is attributed to gas interactions on the material's surface, adsorption energy, and charge-transfer mechanisms. Techniques such as in situ FTIR (Fourier transform infrared) spectroscopy, GC-MS (gas chromatography-mass spectroscopy), and near-ambient pressure X-ray photoelectron spectroscopy were employed to verify gas interactions and their byproducts. Additionally, finite-difference time-domain simulations were used to model the electromagnetic field distribution and provide insight into the interaction between NO2 molecules and the sensor surface at the nanoscale. A prototype wireless IoT (Internet of Things)-based NO2 gas leakage detection system was also developed, showcasing the sensor's practical application. This study offers valuable insight into the development of room-temperature NO2 sensors with a low detection limit.

Insecticidal Activity of Fatty Acids From the Fruit Extract of Momordica cymbalaria Fenzl Ex Naudin, Has Insecticidal Activities on Mosquito Larvae.

The fruit and other parts of Momordica cymbalaria are known to have medicinal properties. The study investigates the chemical composition and functional groups of M. cymbalaria fruits to assess the insecticidal potential of its bioactive metabolites. In silico approach was used to understand the mechanism behind the insecticidal nature of these metabolites. Ethyl acetate extract has 18 compounds, whereas 20 compounds were identified in methanol using gas chromatography-mass spectroscopy analysis. The extracts contain several functional groups, including alkanes, esters, carboxylic acids, amides and aromatic groups. The insecticidal bioassay using methanol and ethyl acetate extracts of M. cymbalaria on Aedes aegypti and Culex quinquefasciatus mosquito larvae shows that the LC50 value for A. aegypti was 65.7ppm, for C. quinquefasciatus was 96.9ppm and for ethyl acetate and methanol extract is 282.36 and 388.09ppm. Molecular docking of secondary metabolites was performed with five insect proteins, namely, odorant binding protein (OBP), cytochrome P450 (CYP450), prophenol oxidase (PPO), arylalkylamine n-acetyltransferease (aaNAT) and sterol carrier protein (SCP). Results show that methyl 6-cis, 9-cis, 11-trans-octadecatrienoate has high binding affinity with sterol carrier protein (SCP-2) besides showing binding with other insect proteins. The data suggest that methyl 6-cis, 9-cis, 11-trans-octadecatrienoate has multiple insecticidal actions and may serve as a green insecticide.

Antioxidant, anti-prostate cancer potential, and phytochemical composition of the ethyl acetate stem bark extract of Boascia coriacea (Pax.).

The antioxidant and anticancer potential of natural compounds, particularly from medicinal plants, is increasingly being explored as alternatives to synthetic antioxidants and chemotherapeutics. Boascia coriacea (Pax) has been traditionally used for treating various ailments, including oxidative stress-related diseases and prostate cancer. However, there is a paucity of empirical evidence to validate the ethnomedicinal claims, hence this study. The antioxidant capacity of the extract was assessed using 1,1-Diphenyl-2-picryl Hydrazyl radical (DPPH) radical scavenging and hydrogen peroxide scavenging assays, alongside total antioxidant capacity. In vitro cytotoxicity was determined using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay on Vero CCL-81 normal cells and DU-145 prostate cancer cells. Gene expression levels of ar, bcl-2, caspase 3, cdk1, and p53 were quantified using qPCR to elucidate the mechanisms of action. Phytochemical analysis was conducted using gas chromatography-mass spectrometry. The studied plant extract exhibited significant DPPH radical scavenging activity, with an EC50 of 0.008 μg/ml, 10-fold lower than that of L-ascorbic acid (0.08 μg/ml), indicating potent antioxidant capacity. Similarly, the extract demonstrated substantial hydrogen peroxide scavenging activity, albeit with lower efficacy (EC50 of 1039.10 μg/ml) compared to L-ascorbic acid, and a total antioxidant capacity of 454.39±25.26 μg AAE/mg dw. In vitro cytotoxicity assay revealed a CC50 of 68.61 μg/ml against Vero CCL-81 cells and an IC50 of 32.16 μg/ml against DU-145 cells, with a superior selectivity index of 2.13, compared to doxorubicin's 1.46. The extract significantly downregulated the expression of ar, bcl-2, normalised caspase 3, cdk1 genes while upregulating p53 in DU-145 cells, suggesting its role in inducing apoptosis and inhibiting cancer cell proliferation. Phytochemical analysis identified 19 compounds, including lup-20(29)-en-3-one (7.99%) and lupeol (59.49%), which are associated with anticancer activity. The ethyl acetate stem bark extract of B. coriacea demonstrates significant antioxidant and anticancer activities, potentially through modulation of apoptosis and cell cycle pathways. The presence of bioactive compounds supports its potential as a therapeutic agent, warranting further investigation for developing novel treatments for prostate cancer and oxidative stress-related conditions.

Phytochemical Analysis, Isolation, and Characterization of Gentiopicroside from Gentiana kurroo and Cytotoxicity of Biosynthesized Silver Nanoparticles Against HeLa Cells.

Gentiana kurroo Royle, a critically endangered Himalayan herb, is valued in treating leucoderma, syphilis, bronchial asthma, hepatitis, etc. The current investigation performed quantitative and qualitative phytochemical analysis of G. kurroo root extracts prepared in chloroform, methanol, and ethyl acetate. The phenolic and flavonoid contents were the highest in methanol and chloroform extract, respectively. Several pharmacologically important compounds were identified through gas chromatography-mass spectrometry. Antioxidant analysis revealed methanolic extract to be the most efficient scavenger of 2,2-diphenyl-1-picrylhydrazyl (IC50 = 114µgmL-1), hydrogen peroxide (IC50 = 109.9µgmL-1), and superoxide (IC50 = 74.63µgmL-1) radicals. Gentiopicroside was isolated from the methanolic root extract through silica-gel column-chromatography, and the characterization of concentrated fractions was achieved employing various analytical techniques. Pertaining to silver nanoparticle (GkAgNPs) synthesis, different physicochemical parameters were optimized and it was observed that root extract treated with silver-nitrate (0.5mM) at 60°C and incubated in dark for at least 120min after initial color change, yielded GkAgNPs optimally. GkAgNPs were anisotropic and polydisperse and exhibited characteristic surface plasmon resonance (424nm), crystalline face-centered cubic geometry, size (50-300nm), and zeta-potential (- 16.3mV). FT-IR spectra indicated the involvement of phenols and flavonoids in AgNPs synthesis. GkAgNPs were evidenced as strongly cytotoxic (IC50 = 1.964µgmL-1) against HeLa cells and also showed deformed cellular morphology, a significant reduction in viable cell counts and colony-forming efficiency (4.08%). The findings suggest potential applications in drug development for treating serious human diseases. To the best of our knowledge, this study represents the first report on the isolation of gentiopicroside, the bio-fabrication of GkAgNPs using G.kurroo root extract, and their strong bioefficacy against HeLa cells.

Phytochemical Profile and Bioactive Compounds in Aqueous Leaf Extract of Vernonia amygdalina (Asteraceae): A GC-MS Analysis

The identification of bioactive compounds in medicinal plants provides valuable insights into their therapeutic potential, especially for chronic diseases like diabetes. This study conducted a comprehensive Gas Chromatography-Mass Spectrometry (GC-MS) analysis to characterize the phytochemical profile of the aqueous leaf extract of Vernonia amygdalina, a plant widely utilized in traditional medicine across West Africa. GC-MS analysis identified key bioactive compounds, including alkaloids, flavonoids, saponins, and sesquiterpenes, known for their anti-diabetic, antioxidant, and anti-inflammatory properties. These phytochemicals are associated with glucose regulation, oxidative stress reduction, and improved liver and kidney function markers. However, the semi-quantitative analysis based on peak area percentages highlights the need for more rigorous quantification methods. Furthermore, the absence of preclinical and clinical trials, along with a lack of toxicity data, limits the full assessment of its therapeutic potential. The results emphasize the need for safety and efficacy studies to support Vernonia amygdalina’s development as a therapeutic agent for diabetes management.

Exploring the potential antimalarial properties, safety profile, and phytochemical composition of Mesua ferrea Linn.

The increased resistance of Plasmodium falciparum to artemisinin and its partner drugs poses a serious challenge to global malaria control and elimination programs. This study aimed to investigate the therapeutic potential of Mesua ferrea Linn., a medicinal plant, as a source for novel antimalarial compounds. In this study, we conducted in vitro assays to evaluate the antimalarial activity and cytotoxicity of crude extracts derived from M. ferrea L. leaves and branches. Subsequently, the most promising extracts were subjected to assessments of their antimalarial efficacy and acute oral toxicity tests in mouse models. Furthermore, selected crude extracts underwent gas chromatography-mass spectrometry (GC-MS) analysis to identify their phytochemical compositions. Our findings revealed that the ethanolic extract of M. ferrea L. branches (EMFB) exhibited high antimalarial activity, with an IC50 value of 4.54 μg/mL, closely followed by the ethanolic extract of M. ferrea L. leaves (EMFL), with an IC50 value of 6.76 μg/mL. Conversely, the aqueous extracts of M. ferrea L. branches (AMFB) and leaves (AMFL) exhibited weak and inactive activity, respectively. The selected extracts, EMFB and EMFL, demonstrated significant dose-dependent parasitemia suppression, reaching a maximum of 62.61% and 54.48% at 600 mg/kg body weight, respectively. Furthermore, the acute oral toxicity test indicated no observable toxicity at a dosage of 2,000 mg/kg body weight for both extracts. GC-MS analysis revealed abundant compounds in the EMFB, such as oleamide, cis-β-farnesene, alloaromadendrene, physcion, palmitic acid, 5-hydroxymethylfurfural, and 4H-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, while the EMFL contained friedelin, friedelinol, betulin, β-caryophyllene, oleamide, and 5-hydroxymethylfurfural. Notably, both extracts shared several phytochemical compounds, including 4H-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, 5-hydroxymethylfurfural, α-copaene, cyperene, β-caryophyllene, alloaromadendrene, palmitic acid, ethyl palmitate, and oleamide. Additionally, further study is needed to isolate and characterize these bioactive compounds from M. ferrea L. leaves and branches for their potential utilization as scaffolds in the development of novel antimalarial drugs.

Botanical Pesticides: Role of Ricinus communis in Managing Bactrocera zonata (Tephritidae: Diptera)

The melon fruit fly, Bactrocera zonata (Coquillett) (Diptera: Tephritidae), is a notorious pest, posing a significant threat to a wide range of fruits and vegetables, leading to substantial agricultural losses worldwide. With growing concerns over chemical pesticide resistance and environmental safety, plant-based insecticides have emerged as eco-friendly and economically sustainable alternatives. In this context, the present study delves into the insecticidal potential of Ricinus communis extracts against B. zonata. The crude extract of R. communis was systematically fractionated using a series of organic solvents with increasing polarities. The fraction demonstrating the highest insecticidal activity was further purified for the isolation of bioactive compounds, employing advanced chromatographic techniques such as Column Chromatography, coupled with state-of-the-art analytical methods including Gas Chromatography-Mass Spectrometry (GC-MS) and Fourier Transform Infrared Spectroscopy (FTIR). Bioassays were conducted on B. zonata using the crude extract and its fractions in n-hexane, methanol, and ethyl acetate. Among the isolated compounds, 11,14,17-Eicosatrienoic acid was identified in both the methanol and ethyl acetate fractions. This compound exhibited remarkable insecticidal efficacy, with an LC50 value of 1.36%, a linearity of R2 = 0.64, and a statistically significant probability (p < 0.01). Particularly, 11,14,17-Eicosatrienoic acid emerged as the most potent bioactive agent against B. zonata highlighting its potential as a natural insecticide. These findings underscore the potential of R. communis as a valuable source of bioactive compounds for the sustainable management of B. cucurbitae. This study not only broadens the scope of plant-based pest control strategies but also opens avenues for further exploration of natural compounds in integrated pest management.

Influence of Apple Juice Type on Fermentation Process and Volatile Compounds of Hard Apple Cider

Fermented apple cider is a refreshing alcoholic drink known since ancient times, and it is obtained by fermenting apple fruit juice. Using the standards of alcohol concentration (up to 8%) and carbonation, it belongs to drinks similar to beer. It can be produced using wild yeasts, but currently a fermentation starter can be purchased. This work aims to produce fermented cider using commercial pasteurized juices: clear apple juice and organic cloudy juice using commercial yeast for cider production. After fermentation, the physico-chemical characteristics of the drink were determined, alongside volatile compounds of the freshly produced ciders, as well after 1, 2, and 3 weeks of maturation. Acids, alcohols, carbonyl compounds, terpenes, esters, and volatile phenols were determined using headspace–solid phase microextraction–gas chromatography–mass spectrometry (HS-SPME-GC/MS). The results show that the fermentation was slower (14 days) in the cloudy juice in contrast to the sample produced from clear apple juice (10 days). Also, the volatile compounds related to aroma were abundantly found in the cider produced from cloudy apple juice compared to the cider produced from the clear apple juice. The conducted sensory analysis was in favor of cloudy juice.

Seasonal metabolic variation in the essential oil composition of various Tabebuia species and evaluation of their anti-inflammatory activity in vitro and in silico.

The seasonal variation in essential oil from four Tabebuia species, T. impetiginosa, T. rosea, T. argentea, and T. guayacan, was explored using gas chromatography-mass spectrometry analysis. A total of 90 components were tentatively identified. Among the four Tabebuia species, the most predominant components in spring were phytol (67.5%), limonene (50.1%), (Z,Z,Z)-7,10,13-hexadecatrienal (67.5%), and 1-octen-3-ol (80.4%), respectively. Chemometric discrimination of the four Tabebuia species was performed employing principal component analysis, which classified the samples into three main clusters while the rest of the samples were scattered in the whole plot. The season of collection impact on essential oils composition and yield was illustrated. 5-Lipooxygenase inhibitory effect of spring season essential oils was assessed, showing that all essential oils exhibited certain inhibition, where T. rosea showed the most potent effect, exhibiting an IC50 value of 1.8 μg/mL, compared to the standard zileuton (0.68 μg/mL). Moreover, an in silico molecular docking study was performed for the predominant metabolites against the 5-LOX active pocket. Among all the docked compounds, eicosane showed the best fitting score, then norphytane, with ∆G of -38.39 and -29.77 kcal/mol, respectively. Thus, Tabebuia species could offer a natural and relatively safe anti-inflammatory candidate that requires further clinical trials to be supported.

Metabolite Profile and Antioxidant Activities of Trikatu, Black Pepper, Javanese Long Pepper, and Red Ginger Essential Oils

BackgroundTrikatu (TR) is an Ayurvedic formulation that consists of three pungent medicinal ingredients: long pepper fruit, black pepper, and ginger rhizome. However, the strong pungency of the TR constituents poses challenges for oral administration. Therefore, the formulation of TR in the form of essential oils for aromatherapy could be considered to overcome this challenge. Aim of the studyThis study aimed to determine the contribution of black pepper (BP), javanese long pepper (JLP), and red ginger (RG) to the GC-MS metabolite profile of trikatu (TR) essential oil and to investigate their in vitro antioxidant activities. MethodsThe essential oils from BP, JLP, and RG were extracted using the stahl hydro-distillation method. Phytochemical profiling was carried out by gas chromatography-mass spectrometry (GC-MS). Principal Component Analysis (PCA) was performed with the help of R packages of factoMiner and factoExtra to examine the metabolite distributions. Antioxidant activities of TR, BP, JLP, and RG essential oils was determined using the DPPH free radical scavenging assay. ResultsThe GC-MS analysis of BP, JLP, RG, and TR essential oils revealed the presence of 11 common compound, including linalool, caryophyllene, and beta-bisabolene. PCA showed different patterns of compound abundance across the samples. For example, linalool was more abundant in TR samples, while gamma-bisabolene was more in JLP samples. The antioxidant activities of TR, BP, JLP, and RG essential oils were significantly different, with RG showing the lowest IC50 value 2.73±0.09 mg/mL, indicating higher antioxidant potential compared to BP and JLP. ConclusionsThis study highlights the unique metabolite profiles in RG, BP, JLP, and TR essential oils, which contribute significantly to their bioactive properties, particularly antioxidant activity. RG essential oil plays a significant role in enhancing the antioxidant potential of TR. These insights support broader applications in aromatherapy, wellness, and healthcare, where TR essential oil can be used for antioxidant support, stress relief, and as a natural supplement. Future research may further optimize these essential oils for targeted therapeutic and preventive applications.

Mass organic matter accumulation induced by rapid redox variations in lakes: Evidence from the Miaoxi area, Bohai Bay Basin, China

The Member 4 of the Paleogene Shahejie Formation (Es4) in the Bohai Bay Basin is interspersed with a set of high-quality source rocks typified as intercalation of red and black mudstones. A large amount of petroleum (crude oil) originates from these source rocks. The Paleocene–Eocene Thermal Maximum (PETM) event occurred during the deposition of Es4 in the Bohai Bay Basin, and the organic matter enrichment model under this event is worth further investigation due to its relationship with and influence on petroleum accumulations. Well LK25-A, as the first oil exploration well drilled into the Es4 in Miaoxi area, serves as a valuable case to study organic matter accumulation. In this study, we integrate total organic carbon (TOC), Rock-Eval pyrolysis, microscopic observation, vitrinite reflectance (VRo), elemental analysis, and gas chromatography–mass spectrometry (GC–MS) to evaluate the hydrocarbon generation potential, organic matter types, thermal maturity, and sedimentary environment of the Es4 in Miaoxi area. The analysis of maceral and rock pyrolysis data reveals that Type I and Type II organic matter make up the majority of Paleogene mudstones in this region. The TOC and rock pyrolysis data show that mudstones in this area have high organic matter abundance and oil-generation potential. The measured vitrinite reflectance distribution of mudstone samples, which ranges from 0.3% to 0.74%, demonstrates that the Paleogene strata are at the immature to mature stage, and the samples from this area contain a sizable amount of bituminite and mineral-bituminous groundmass. The analysis of biomarkers in the mudstone samples indicates that most of the mudstones in this area are in lacustrine and brackish-hypersaline lacustrine environment under a reducing condition, and some of the red mudstones in the Es4 are formed under a suboxic condition. Based on the size and morphology of the pyrite framboid, the redox conditions of the water mass during deposition or diagenesis are further analyzed. The ratio of the size of framboid pyrite (D) to the size of its micrograins (d) suggests that the Es4 black mudstone developed in an anoxic sulfuretted water environment. Both the inorganic and organic geochemical indexes show that the Paleogene paleoclimate has a great influence on the source rocks of Es4 in this area. The distribution of red–black strata in the area is the result of the combined action of the water redox state and the climatic variation during the PETM event. The development models of organic-rich source rocks from the Es3 and Es4 in this area have been created in light of potential connections between rapid redox variation and the PETM event during the Paleogene. These models may offer a theoretical guidance for petroleum exploration in Miaoxi area of Bohai Bay Basin and other contemporaneous continental basins around the world.

Computer-assisted discovery of tyrosinase inhibitors from turmeric and clove: An in silico study on natural skin whitening agents and their potential toxicity

A computational approach was employed to identify potential tyrosinase-related protein 1 (TYRP1) inhibitors from turmeric and clove extracts, with the goal of discovering safer alternatives to the toxic hydroquinone for skin whitening applications. Gas Chromatography–Mass Spectrometry (GC–MS) analysis revealed the phytochemical composition of the plant extracts, which were then evaluated for their binding affinity to TYRP1 through molecular docking simulations. The stability of the resulting hit compounds was assessed via molecular dynamics simulations, and their dermal toxicity profiles were determined using Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) analysis. Density Functional Theory (DFT) calculations were also performed to compare the chemical reactivity of the hit compounds to hydroquinone. The results identified 3,4-dimethoxybenzamidoxime from clove and Ar-turmerone from turmeric as potential inhibitors, exhibiting binding free energies of −6.8 kcal/mol and −6.6 kcal/mol, respectively. These values surpass those of hydroquinone (−5.1 kcal/mol) and the native ligand (−5.5 kcal/mol), suggesting potential inhibitory activity. Notably, 3,4-dimethoxybenzamidoxime exhibited favorable skin permeation properties and passed all toxicity tests, suggesting its potential as a safe and effective replacement for hydroquinone in skin whitening products.

Glacium flavum‐Derived Phytochemical Compounds and Their Molecular Interactions with SIRT1

AbstractThis study investigates the antioxidant activity, phenolic content, and phytochemical components of Glacium flavum root extract. The DPPH radical scavenging activity was found to be 87.01 µg/mL ± 4.98, iron chelating activity 7.49 mg/mL ± 0.36, total phenolic content 594.39 mg GAE/g extract ± 17.90, and total flavonoid content 44.30 mg QE/g extract ± 4.76. These results indicate that G. flavum root extract possesses significant antioxidant properties and rich phytochemical components. Gas chromatography–mass spectrometry (GC–MS) analysis identified 11 biologically active components. Fatty acid composition analysis revealed lauric acid (1.26%), myristic acid (1.20%), palmitic acid (14.58%), stearic acid (3.40%), oleic acid (4.41%), linoleic acid (20.00%), and alpha‐linolenic acid (41.43%). Molecular docking studies demonstrated significant binding interactions of alpha‐linolenic acid and ethyl oxirane‐2‐carboxylate with the SIRT1 catalytic domain (4I5I), with binding energies of −4.5 kcal/mol and −4.2 kcal/mol, respectively. Additionally, (2S)‐2‐hydroxybutanedioic acid and butane‐2,3‐diol also exhibited notable interactions. Toxicity profiles showed that alpha‐linolenic acid and butane‐2,3‐diol have lower toxicity, while 2‐ethyl oxirane‐2‐carboxylate and (2S)‐2‐hydroxybutanedioic acid displayed moderate toxicity. Drug‐likeness evaluations indicate that the compounds meet various medicinal chemistry criteria, each facing development challenges. Overall, this study provides a comprehensive overview of the antioxidant potential, biologically active components, and toxicological characteristics of G. flavum root extract.

Novel biomarker in hepatocellular carcinoma: Stearoyl-CoA desaturase 1

BackgroundIn recent years, more and more studies have shown that reprogramming lipid metabolism plays an important role in the occurrence and development of hepatocellular carcinoma (HCC). However, there is a lack of systematic exploration of fatty acid (FA) profiles in HCC. AimsThis study aims to systematically investigate the FA profile in HCC and assess the diagnostic potential of stearoyl-CoA desaturase 1 (SCD1) as a biomarker for HCC. MethodsThe FA profile in HCC tissues was detected by gas chromatography mass spectrometry. Abnormal FA metabolism was analyzed by qRT-PCR, Western blot. Immunohistochemical and bioinformatics analysis were used to analyze SCD1 expression and function. Receiver operating characteristic curves were used to analyze the diagnostic efficacy of SCD1, and the relationship between SCD1 and immune infiltration in HCC was analyzed by the biological information method. ResultsFAs were found to accumulate in the HCC samples, and abnormal FA metabolism in HCC related to the upregulation of the expression and activity of SCD1. The combination of SCD1 and alpha-fetoprotein produced a greater area under the receiver operating characteristic curve (0.925, P < 0.001) than SCD1 or alpha-fetoprotein alone. It also showed better sensitivity (77.5 %). Besides, high SCD1 expression was found to be related to immune infiltration in HCC. ConclusionSCD1 can serve as a reliable biomarker for HCC diagnosis.