Identifying Putative Biomarkers of Foodborne Pathogens Using a Metabolomic Approach.

Metabolomics is the study of low molecular weight biochemical molecules (typically <1500 Da) in a defined biological organism or system. In case of food systems, the term "food metabolomics" is often used. Food metabolomics has been widely explored and applied in various fields including food analysis, food intake, food traceability, and food safety. Food safety applications focusing on the identification of pathogen-specific biomarkers have been promising. This chapter describes a nontargeted metabolite profiling workflow using gas chromatography coupled with mass spectrometry (GC-MS) for characterizing three globally important foodborne pathogens, Escherichia coli O157:H7, Listeria monocytogenes, and Salmonella enterica, from selective enrichment liquid culture media. The workflow involves a detailed description of food spiking experiments followed by procedures for the extraction of polar metabolites from media, the analysis of the extracts using GC-MS, and finally chemometric data analysis using univariate and multivariate statistical tools to identify potential pathogen-specific biomarkers.

GC-MS analysis and nutra-pharmaceutical potential of Mentha piperita essential oil extracted by supercritical fluid extraction and hydro-distillation.

This study reports the comparative evaluation of yield, physico-chemical composition and biological attributes (antioxidant activity, antimicrobial activity, biofilm inhibition and hemolytic activity) of peppermint (Mentha piperita L.) essential oil (EO) obtained by hydro-distillation (HD) and supercritical fluid (CO2) extraction (SCFE) methods. The yield (%) of EO obtained by HD (0.20 %) was significantly (p < 0.05) higher than that of SCFE (0.13 %) while the variation in the physical parameters like solubility, color, density (at 25 °C) and refractive index (at 25 °C) was not significant between the tested oils. The data of chemical compositional analysis revealed that menthol was the key component in the EO obtained by HD (52.85 %) and SCFE (45.51 %), followed by menthone [HD (25.93 %) and SCFE (27.3 %)] and eucalyptol [HD (8.59 %); SCFE (8.92 %)]. The EO extracted with supercritical fluid (SCFE-EO) exhibited superior (p < 0.05) DPPH free radical inhibition potential (52 %) with an IC50 value of 15.65 µg/mL and reducing power compared to that of HD-EO. The highest antimicrobial activity was exhibited by SCFE-EO against Pasturella multocida with an inhibition zone of 18.00 mm (MIC value of 86 µg/mL). The results of biofilm inhibition and hemolytic activity revealed that the SCFE method was superior to recover high quality EO in comparison to the HD method. The peppermint EO obtained by SCFE, owing to potent bioactive components, can be a potential candidate to develop nutra-pharmaceuticals.

Spectral and chemical characterization of amber from Xixia, Henan Province, China via FTIR, three-dimensional fluorescence spectra and Py (HMDS)-GC-MS.

Xixia amber from Henan Province in China has undergone a thorough examination utilizing microscopic observation, infrared spectroscopy, and three-dimensional (3D) fluorescence spectroscopy. This systematic analysis has revealed that there are primarily two varieties of Xixia amber: a light-colored type and a dark-colored type. These can be differentiated based on their coloration, infrared spectra, and distinctive fluorescence attributes. Notably, the infrared spectral profile of Xixia amber features a prominent peak at 1023 cm-1, accompanied by less pronounced peaks at 1088 and 974 cm-1. These spectral characteristics set it apart from amber originating from the Baltic regions, Myanmar, and Fushun. Further distinction is achieved through 3D fluorescence spectra, where Xixia amber exhibits similarities to Burmese and Fushun ambers. Chemical classification via pyrolysis gas chromatography-mass spectrometry (Py-GC-MS) identifies Xixia amber as belonging to Class Ib, characterized by its ordered structure and the absence of succinic acid. This comprehensive study delineates the coloration, infrared spectral properties, photoluminescent behavior, and chemical compositions of Xixia amber, clearly differentiating it from ambers sourced from other geographical locations.

Untargeted and targeted metabolomics analysis of CO poisoning and mechanical asphyxia postmortem interval biomarkers in rat and human plasma by GCMS.

Accurate and objective estimation of the postmortem interval (PMI) is crucial in forensic practice. This study aimed to infer PMI through equations based on the relationship between PMI and metabolomics biomarkers.Rats were subjected to models representing various temperatures and causes of death, with blood collected at different intervals. Untargeted gas chromatographymass spectrometry metabolomics detection methods were developed, and candidate biomarkers were chosen as co-differentially expressed metabolites in four models. A targeted method was then developed for quantitatively determining candidate biomarkers. Animal tests and human cadaver samples with clearly documented causes of death and time were used to verify the reliability of the regression equation.Results: Unique differential metabolites for CO poisoning deaths included 2,3-butanediol, hypoxanthine, and dehydrated hexanol, while those for mechanical asphyxia deaths comprised propylamine, 1,3-propylene glycol, phosphoric acid, and sorbitol. Pyruvate, glycerol and isoleucine were identified as candidate biomarkers. Human case results demonstrated the method's potential (error rate < 20 %). The findings of this study may offer reference points for estimating PMI and causes of death in forensic practice.

Dual COF functionalized magnetic MXene composite for enhancing magnetic solid phase extraction of thiophene compounds from oilfield produced waters prior to GC-MS/MS analysis.

In this study, a novel COFTABT@COFTATp modified magnetic MXene composite (CoFe2O4 @Ti3C2 @COFTABT@COFTATp) was synthesized by Schiff base reaction and irre-versible enol-keto tautomerization, and employed to establish a sensitive monitoring method for six thiophene compounds in oilfield produced water samples based on magnetic solid-phase extraction (MSPE) prior to gas chromatography coupled with a triple quadruple mass spectrometer (GC-MS/MS). The designed magnetic materials exhibited unexpected enrichment ability to target thiophene compounds and achieved good extraction efficiencies ranging from 83 % to 98 %. The developed MSPE/GC-MS/MS method exhibited good linearity in the range of 0.001-100 µg L-1, and obtained lower limits of detection ranging from 0.39 to 1.9 ng L-1. The spiked recoveries of thiophene compounds obtained in three oilfield produced water samples were over the range of 96.26 %-99.54 % with relative standard deviations (RSDs) less than 3.7 %. Notably, benzothiophene, 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene were detected in three oilfield-produced water samples. Furthermore, the material still kept favorable stability after six recycling experiments. The adsorption kinetics, adsorption isotherms as well as adsorption thermodynamics of thiophene compounds were investigated in detail to provide insight into the mechanisms. Overall, the present work contributed a promising strategy for designing and synthesizing new functionalized materials for the enrichment and detection of typical pollutants in the environment.

Toward the apoplast metabolome: Establishing a leaf apoplast collection approach suitable for metabolomics analysis.

The leaf apoplast contains several compounds that play important roles in the regulation of different physiological processes in plants. However, this compartment has been neglected in several experimental and modelling studies, which is mostly associated to the difficulty to collect apoplast washing fluid (AWF) in sufficient amount for metabolomics analysis and as free as possible from symplastic contamination. Here, we established an approach based in an infiltration-centrifugation technique that use little leaf material but allows sufficient AWF collection for gas chromatography mass spectrometry (GC-MS)-based metabolomics analysis in both tobacco and Arabidopsis. Up to 54 metabolites were annotated in leaf and apoplast samples from both species using either 20% (v/v) methanol (20% MeOH) or distilled deionized water (ddH2O) as infiltration fluids. The use of 20% MeOH increased the yield of the AWF collected but also the level of symplastic contamination, especially in Arabidopsis. We propose a correction factor and recommend the use of multiple markers such as MDH activity, protein content and conductivity measurements to verify the level of symplastic contamination in MeOH-based protocols. Neither the concentration of sugars nor the level of primary metabolites differed between apoplast samples extracted with ddH2O or 20% MeOH. This indicates that ddH2O can be preferentially used, given that it is a non-toxic and highly accessible infiltration fluid. The infiltration-centrifugation-based approach established here uses little leaf material and ddH2O as infiltration fluid, being suitable for GC-MS-based metabolomics analysis in tobacco and Arabidopsis, with great possibility to be extended for other plant species and tissues.

Untargeted metabolomics analysis using UPLC-QTOF/MS and GC-MS to unravel changes in antioxidant activity and compounds of almonds before and after roasting.

Almonds are a commonly consumed nut. They possess significantof nutritional and health benefitsand are commonly processed by roasting. This study aimed to investigatthe effects of roasting on the compound composition and antioxidant activity of almonds. Metabolomics analysis, performed via UPLC-QTOF/MS, and fatty acid analysis, conducted via GC-MS, employed, and the results demonstrated a significant increase in antioxidant activity of post-roasting and in vitro digestion, ranging from 1.16 to 3.44 times. Untargeted metabolomics identified a total of 172 compounds, with notable differences observed in organic oxides, fatty acids, and their derivatives. Correlation analysis identified fatty acids as the primary influencers of changes in antioxidant activity following roasting. Taken together, these findings suggest that roasting enhances the antioxidant activity of almonds, primarily due to alterations in fatty acid analogs, thereby providing valuable insights into optimizing almond consumption for health benefits.

Characterization of the key differential aroma compounds in five dark teas from different geographical regions integrating GC-MS, ROAV and chemometrics approaches.

Dark tea (DT) holds a rich cultural history in China and has gained sizeable consumers due to its unique flavor and potential health benefits. In this study, headspace solid-phase microextraction (HS-SPME) combined with gas chromatography-mass spectrometry (GC-MS), relative odor activity value (ROAV), and chemometrics approaches were used to detect and analyze aroma compounds differences among five dark teas from different geographical regions. The results revealed that the five DTs from different geographical regions differed in types, quantities, and relative concentrations of volatile compounds. A total of 1372 volatile compounds of were identified in the 56 DT samples by HS-SPME-GC-MS. Using ROAV and chemometrics approaches, based on ROAV>1 and VIP>1. Eighteen key aroma compounds can be used as potential indicators for DT classification, including dihydroactinidiolide, linalool, 1,2,3-trimethoxybenzene, geranyl acetone, 1,2,4-trimethoxybenzene, cedrol, 3,7-dimethyl-1,5,7-octatrien-3-ol, ß-ionone, 4-ethyl-1,2-dimethoxybenzene, methyl salicylate, α-ionone, geraniol, linalool oxide I, linalool oxide II, 6-methyl-5-hepten-2-one, α-terpineol, 1,2,3-trimethoxy-5-methylbenzene, and 1,2-dimethoxybenzene. These compounds provide a certain theoretical basis for distinguishing the differences in five DTs from different geographical regions. This study provides a potential method for identifying the volatile substances in DTs and elucidating the differences in key aroma compounds. Abbreviations: DT, dark tea; FZT, Fuzhuan tea; LPT, Guangxi Liupao tea; QZT, Hubei Qingzhuan tea; TBT, Sichuan Tibetan tea; PET, Yunnan Pu-erh tea; ROAV, Relative odor activity value; OT, Odor threshold; HS-SPME, Headspace solid-phase microextraction; GC-MS, Gas chromatography-mass spectrometry; PCA, Principal components analysis; PLS-DA, Partial least squares-discriminant analysis; HCA, Hierarchical clustering analysis.

Advantages of UHT in retaining coconut milk aroma and insights into thermal changes of aroma compounds.

Coconut milk products are susceptible to bacterial damage, necessitating sterilization methods that often compromise nutrient and aroma integrity. This study investigates the effects of different thermal sterilisation methods on coconut milk aroma using headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) and headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS). We assessed the impact of pasteurisation (PAS, 70 °C, 25 min), high-temperature sterilisation (HTS, 121.1 °C, 15 min), and ultra-high temperature sterilisation (UHT, 130 °C, 5 s) through clustered heat maps and correlation analyses. Significant differences were observed (p < 0.05), with 37 and 52 substances detected by HS-GC-IMS and HS-SPME-GC-MS, respectively, identifying 12 key aroma compounds. UHT treatment primarily reduced 8 acids, maintaining a compositional structure and sensory profile similar to raw coconut milk. PAS and HTS treatments decreased the sensory intensity of overall coconut milk aroma, creamy, and floral notes, correlating with the presence of 2-heptanol, nonanal, 4-methylvaleric acid, and 2-tridecanone. These methods increased cooked notes, associated with 5-methyl-3-heptanone, 3-butyn-1-ol, hydroxyacetone, and acetoin. Rancidity was linked to acids such as isobutyric acid, isovaleric acid, and heptanoic acid, with high temperatures effectively reducing these compounds. Prolonged temperature changes in PAS and HTS accelerated lipid oxidative degradation and the Maillard reaction, involving free fatty acids in the formation of alcohols, aldehydes, esters, and lactones. These findings provide a theoretical basis for studying coconut milk flavour deterioration.

Quantitative analysis of microplastics in beach sand via low-temperature solvent extraction and thermal degradation: Effects of particle size and sample depth.

Quantifying trace levels of microplastics in complex environmental media remains a challenge. In this study, an approach combining field collection of samples from different depths, sample size fractionation, and plastic quantification via pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS) was employed to identify and quantify microplastics at two public beaches along the northeast coast of the U.S. (Salisbury beach, MA and Hampton beach, NH). A simple sampling tool was used to collect beach sand from depth intervals of 0-5 cm and 5-10 cm, respectively. The samples were sieved to give three size fractions: coarse (>1.2 mm), intermediate (100 µm-1.2 mm), and fine (1.2 µm-100 µm) particles. Following density separation and wet peroxide oxidation, a low-temperature solvent extraction protocol involving 2-chlorophneol was used to extract polyester (PET), polystyrene (PS), polyamide (PA), and polyvinyl chloride (PVC). The extract was analyzed using Py-GC-MS for the respective polymers, while the solid residue was pyrolyzed separately for polyethylene (PE) and polypropylene (PP). The one-step solvent extraction method significantly simplified the sample matrix and improved the sensitivity of analysis. Among the samples, PET was detected in greater quantities in the fine fraction than in the intermediate size fraction, and PET fine particles were located predominantly in the surface sand. Similarly to PET, PS was detected at higher mass concentrations in the fine particles in most samples. These results underscore the importance of beach environment for plastic fragmentation, where a combination of factors including UV irradiation, mechanical abrasion, and water exposure promote plastic breakdown. Surface accumulation of fine plastic particles may also be attributed to transport of microplastics through wind and tides. The proposed sample treatment and analysis methods may allow sensitive and quantitative measurements of size or depth-related distribution patterns of microplastics in complex environmental media.

Whole-cell biocatalysis for phthalate esters biodegradation in wastewater by a salt tolerant bacterial SSB-consortium.

Phthalic acid esters (PAE) are widely used as plasticizers and have been classified as ubiquitous environmental contaminants of primary concern. PAE have accumulated intensively in surface water, groundwater, and wastewaters; thus, PAE degradation is essential. In the present study, the ability of a salt tolerant bacterial (SSB)-consortium to degrade synthetic wastewater-phthalates with alkyl chains of different lengths, such as diethyl phthalate (DEP), di-n-butyl phthalate (DBP), benzyl butyl phthalate (BBP), and di(2-ethylhexyl) phthalate (DEHP) was characterized. A central composite design-response surface methodology was applied to optimize the degradation of each phthalate, where the independent variables were temperature (21 to 41°C), pH (5.3 to 8.6) and PAE concentration (79.5 to 920.4 mg L-1), and Gas Chromatography-Mass Spectrometry was used to identify the metabolites generated during phthalate degradation. Optimal conditions were 31°C, pH 7.0, and an initial PAE concentration of 500 mg L-1, where the SSB-consortium removed 84.9%, 98.47%, 99.09% and 98.25% of initial DEP, DBP, BBP, and DEHP, respectively, in 168 h. A first-order kinetic model explained that the biodegradation and the half-life of PAE degradation ranged from 12.8 to 29.8 h. Genera distribution of the SSB-consortium was determined by bacterial meta-taxonomic analysis. Serratia, Methylobacillus, Acrhomobacter, and Pseudomonas were the predominant genera; however, the type of phthalate directly affected their distribution. Scanning electron microscopy analysis showed that high concentrations (1000 mg L-1) of phthalates induced morphological alterations in the bacterial (SSB)-consortium. The metabolite profiling showed that DEP, DBP, BBP, and DEHP could be fully metabolized through the de-esterification and ß-oxidation pathways. Therefore, the SSB-consortium can be considered a potential candidate for bioremediation of complex phthalate-contaminated water resources.

Insight into the compositional variation of volatile and polar compounds of Radix Bupleuri from different processing technologies by GC-MS and UHPLC-Q-TOF/MS metabolomics.

INTRODUCTION: Insight into comparing key active ingredients of Radix Bupleuri (RB) based on different processing technologies is a key step to reveal the material basis of drug efficacy and a challenging task for developing traditional Chinese medicine (TCM). OBJECTIVE: This work aims to establish a comprehensive comparative analysis method of TCM and its processed products, which can be used to analyze the changing trend of active components of RB before and after processing. METHODS: First, RB was processed with rice vinegar, rice wine, and honey. Then, ultra-high-performance liquid chromatography (UHPLC) and gas chromatography (GC) coupled with mass spectrometry (MS) technology as well as multiple statistical analyses were used to comprehensively evaluate the compositional variation of polar and volatile compounds in RB under different processing processes. Meanwhile, in UHPLC-MS, a sequential window acquisition of all theoretical fragment ion spectral and information-dependent acquisition mutual authentication (SIMA) was developed. RESULTS: A total of 30 polar components and 33 volatile components were identified as chemical markers (mainly type II saikosaponins, terpenes, and fatty acid esters). These may be the material basis for giving unique pharmacological activities to RB and its processed products. CONCLUSIONS: These findings provided a solid foundation for the differentiated clinical application of RB, and the SIMA method held great potential for achieving accurate analysis of TCM processing ingredients.

Comprehensive Analysis of Antioxidant Properties, GC-MS, and FTIR profiles of Myrica esculenta Fruit Extracts from Western East Khasi Hills of Meghalaya.

This study investigates the phytoconstituents of Myrica esculenta fruit extracts using various solvents, including n-hexane, dichloromethane, ethyl acetate, methanol, and water. Qualitative phytochemical analysis revealed the presence of several phytochemicals, with the highest concentration found in the methanol extract. The total phenolic (94.5 ± 0.96 mg gallic acid equivalent (GAE)/g) and flavonoid (74.27 ± 0.29 mg quercetin equivalent (QE)/g) contents were also highest in the methanol extract. Antioxidant activity was measured using 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic) acid (ABTS), and Ferric Reducing Antioxidant Power (FRAP) assays. The methanol extract exhibited superior antioxidant activity with DPPH and ABTS IC50 values of 22.27 ± 0.98 µg/ml and 19.69 ± 0.36 µg/ml, respectively, compared to ascorbic acid. FRAP activity was also highest in the methanol extract (87.125 ± 0.33 mg Trolox equivalents (TE)/g). Gas Chromatography-Mass Spectrometry (GC-MS) analysis identified antioxidant compounds hexanedioic acid, bis(2-ethylhexyl) ester, methyl 11,12-octadecadienoate, and pentadecanoic acid. while Fourier Transform Infrared Spectroscopy (FTIR) analysis detected functional groups such as alkenes, ketones, esters, alcohols and carboxylic acids. These findings suggest that the methanolic extract of M. esculenta fruits is a rich source of natural antioxidants, making it suitable for pharmaceutical, health, and nutritional supplements aimed at enhancing overall health.

Lemongrass essential oil and its major component citronellol: evaluation of larvicidal activity and acetylcholinesterase inhibition against Anopheles sinensis.

Mosquito-borne diseases, such as malaria, dengue fever, and the Zika virus, pose significant global health challenges, affecting millions annually. Due to increasing insecticide resistance, there is a growing interest in natural alternatives for mosquito control. Lemongrass essential oil, derived from Cymbopogon citratus, has shown promising repellent and larvicidal properties against various mosquito species. In this study, we investigated the larvicidal effect of lemongrass oil and its major compounds on Anopheles sinensis, the primary malaria vector in China. GC-MS analysis identified the major compounds of lemongrass oil as ( +)-citronellal (35.60%), geraniol (21.84%), and citronellol (13.88%). Lemongrass oil showed larvicidal activity against An. sinensis larvae, with an LC50 value of 119.20 ± 3.81 mg/L. Among the major components, citronellol had the lowest LC50 value of 42.76 ± 3.18 mg/L. Moreover, citronellol demonstrated inhibitory effects on acetylcholinesterase (AChE) activity in An. sinensis larvae, assessed by homogenizing larvae at different time points following treatment. Molecular docking studies further elucidated the interaction between citronellol and AChE, revealing the formation of hydrogen bonds and Pi-Sigma bonds. Aromatic amino acid residues such as Tyr71, Trp83, Tyr370, and Tyr374 played a pivotal role in these interactions. These findings may contribute to understanding lemongrass oil's larvicidal activity against An. sinensis and the mechanisms underlying these effects.

Anti-Inflammatory, Analgesic and Anti-Oxidant Effects of Shirakiopsis Indica (Willd). Fruit Extract: A Mangrove Species in the Field of Inflammation Research.

Background: Shirakiopsis indica (Willd)., commonly known as Sa-Mor-Ta-Lay in Thailand, is a mangrove plant belonging to the Euphorbiaceae family. As mangrove plants' medicinal potentials are less explored, this study sought to qualitatively and quantitatively verify the bioactive components of Shirakiopsis indica fruits methanolic extract (SIF-ME) at the side of its analgesic, anti-inflammatory and anti-oxidant effects followed by in-silico studies. Methods: The in-vivo assessments of analgesic activity involved the hot plate test, acetic acid-induced writhing test, and formalin-induced licking test. The anti-inflammatory efficacy was assessed through the human RBC membrane stabilization assay (HRBC), protein denaturation assay, and xylene-induced ear edema methods. Antioxidant potential was implemented by the DPPH scavenging method. Results: The SIF-ME consistently displayed significant anti-nociceptive activity in a dose-dependent pattern (p < 0.05). The maximum analgesic activity was found in the highest dose (200 mg/kg; p < 0.001) in a hot plate, acetic acid-induced writhing test 43.47%, and in formalin-induced licking test in both early phase (43.3%; p < 0.01) and late phase (61.84%; p < 0.001%). The extract provided optimal protection against hemolysis (83.41% decrease) at 1000 µg/mL and significantly inhibited protein denaturation (67.34-26.05%) at doses of 1000-62.5 µg/mL. At 200 mg/kg, the extract showed dose-dependent and substantial inhibition (54.07%; p < 0.01) of xylene-induced ear edema. The in-vitro DPPH (IC50 = 469.5 µg/mL) results showed remarkable scavenging activity and concentration-dependent reducing power. The extract demonstrates no acute oral toxicity, as indicated by an LD50 value exceeding 1000 mg/kg body weight. Gas Chromatography-Mass Spectrometry/Mass Spectrometry (GC-MS/MS) analysis was performed which yielded sixty bioactive compounds. In-silico and molecular docking studies revealed favorable pharmacological properties, including good binding affinities and ADME/T profiles. Conclusion: These results support the medicinal use of the plant, which makes it a potential source of analgesic, anti-inflammatory, and antioxidant candidates.

Metabolites profiling of Sapota fruit pulp via a multiplex approach of gas and ultra performance liquid chromatography/mass spectroscopy in relation to its lipase inhibition effect.

Background: Sapota, Manilkara zapota L., are tasty, juicy, and nutrient-rich fruits, and likewise used for several medicinal uses. Methods: The current study represents an integrated metabolites profiling of sapota fruits pulp via GC/MS and UPLC/MS, alongside assessment of antioxidant capacity, pancreatic lipase (PL), and α-glucosidase enzymes inhibitory effects. Results: GC/MS analysis of silylated primary polar metabolites led to the identification of 68 compounds belonging to sugars (74%), sugar acids (18.27%), and sugar alcohols (7%) mediating the fruit sweetness. Headspace SPME-GC/MS analysis led to the detection of 17 volatile compounds belonging to nitrogenous compounds (72%), ethers (7.8%), terpenes (7.6%), and aldehydes (5.8%). Non-polar metabolites profiling by HR-UPLC/MS/MS-based Global Natural Products Social (GNPS) molecular networking led to the assignment of 31 peaks, with several novel sphingolipids and fatty acyl amides reported for the first time. Total phenolic content was estimated at 6.79 ± 0.12 mg gallic acid equivalent/gram extract (GAE/g extract), but no flavonoids were detected. The antioxidant capacities of fruit were at 1.62 ± 0.2, 1.49 ± 0.11, and 3.58 ± 0.14 mg Trolox equivalent/gram extract (TE/g extract) via DPPH, ABTS, and FRAP assays, respectively. In vitro enzyme inhibition assays revealed a considerable pancreatic lipase inhibition effect (IC50 = 2.2 ± 0.25 mg/mL), whereas no inhibitory effect towards α-glucosidase enzyme was detected. This study provides better insight into sapota fruit's flavor, nutritional, and secondary metabolites composition mediating for its sensory and health attributes.

Effect of drying temperature on composition of edible mushrooms: Characterization and assessment via HS-GC-MS and IR spectral based volatile profiling and chemometrics.

Edible wild mushrooms are one of the popular ingredients due to their high quality and unique flavor and nutrients. To gain insight into the effect of drying temperature on its composition, 86 Boletus bainiugan were divided into 5 groups and dried at different temperatures. Headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) was used for the identification of volatile organic compounds (VOCs) of Boletus bainiugan. The 21 differential VOCs that distinguish different drying temperatures of Boletus bainiugan were identified. 65 °C retained more VOCs. There were differences in their types and content at different temperatures, proteins, polysaccharides, crude fibers, and fats. Fourier transform near-infrared (FT-NIR) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, and two-dimensional correlation spectroscopy (2DCOS) images were successfully characterized for differences in the chemical composition of Boletus bainiugan. Partial least squares discriminant analysis (PLS-DA) verified the variability in the chemical composition of Boletus bainiugan with the coefficient of determination (R2) = 0.95 and predictive performance (Q2) = 0.75 with 92.31% accuracy. Next, infrared spectroscopy provides a fast and efficient assessment of the content of Boletus bainiugan nutrients (proteins, polysaccharides, crude fibers, and fats).

High throughput virtual screening and validation of Plant-Based EGFR L858R kinase inhibitors against Non-Small cell lung Cancer: An integrated approach Utilizing GC-MS, network Pharmacology, Docking, and molecular dynamics.

Lung cancer ranks as the 2nd most common cancer globally. It's the most prevalent cancer in men and the 2nd most common in women. The prominent events in EGFR-mutated non-small-cell lung cancer (NSCLC) include the emergence of the L858R mutation within EGFR exon 21. Despite the promising efficacy of EGFR inhibitors in managing lung cancer, the development of acquired resistance poses a significant hurdle. In the current investigation, we focused on the screening of two phytochemicals, namely Dehydrocostus lactone and Mokkolactone, derived from the Saussurea lappa plant, as potential inhibitors targeting EGFR L858R mutant lung cancer. The chloroform and ethanol extract of the plant demonstrated anti-proliferative activity through the Resazurin chemosensitivity assay, exhibiting an IC50 value of 37.90 ± 0.29 µg/ml with selectivity index 2.4. Through a GC-MS study, we identified 11 phytochemicals for further insilico analysis. These compounds underwent ADMET assessment followed by drug likeliness analysis before being subjected to molecular docking against EGFR L858R, identified through protein-protein interaction network analysis. All phytochemicals exhibited binding energy scores ranging from -6.9 to -8.1 kcal/mol. Dehydrocostus lactone and Mokkolactone were specifically identified for their binding profile. Findings from 100 ns molecular dynamics simulations demonstrated their enhanced stability compared to the reference ligand DJK. This was evident in the root mean square deviation (RMSD) values, ranging from 0.23 ± 0.01 nm to 0.30 ± 0.05 nm, the radius of gyration values, from 1.71 ± 0.01 nm to 1.72 ± 0.01 nm, and the solvent accessible surface area values, from 155.39 ± 2.40 nm2 to 159.32 ± 2.14 nm2. Additionally, favourable characteristics were observed in terms of hydrogen bonding, principal component analysis, and free energy landscape analysis. Examination of their electronic structure via density functional theory revealed efficient properties, with the highest occupied molecular orbital-least unoccupied molecular orbital energy gap values ranging from -3.984 eV to -6.547 eV. Further, in vivo analysis is required to gain a more comprehensive understanding and efficacy of these identified phytochemicals against lung cancer.

GC-MS Assisted Determination of 26 Compounds in Phlomis stewartii Extract Exhibiting Antioxidant, Antifungal, and Antibacterial Properties.

Medicinal plants have long been studied for their therapeutic benifits. The present research aims to unveil complex phytochemical profile and therapeutic properties of ethyl acetate fraction of Phlomis stewartii, an important medicinal plant. In this context, the Gas Chromatography-Mass Spectrometry (GC-MS) analysis of the fraction identified 26 compounds. Additionally, the fraction exhibited concentration dependent antioxidant activity with an IC50 value lower than the standard antioxidant butylated hydroxytoluene. The antifungal activity of the fraction examined against F. oxysporum, A. alternate, and R. solani resulted in almost complete inhibition (>90%) of fungal growth. Furthermore, the fraction exhibited significant antibacterial potential against B. subtilus, S. aureus, E. coli, and S. dysenteriae, with inhibition zones of 18±0.22, 17±0.22, 12±0.11, and 10±0.12, respectively. Briefly, the plant extract was found to be highly potent, particularly in its antifungal action. Further studies, including natural products isolation coupled with bioassays, are recommended for promising drug candidates discovery.

Levels of organochlorine pesticides in onion and tomato samples from selected towns of Jimma Zone, Ethiopia.

This study aimed to determine residues of organochlorine pesticides (OCPs) in tomato and onion samples collected from selected markets in the Jimma zone. A QuEChERS (Quick, Easy, Cheap, Effective, Rugged, and Safe) method was used for sample preparation followed by gas chromatography-mass spectrometry (GC-MS) for OCPs analysis. The method used showed wide linear ranges from 5-50 µg/L for all eight pesticides, with R2 values ≥ 0.992. The LOD values for the pesticides tested ranged from 0.14 µg/kg for p,p'-DDE to 2.40 µg/kg for p,p-DDT. LOQ values ranged from 0.46 µg/kg for p,p-DDE to 8.32 µg/kg for p,p'-DDT. The recoveries ranged from 74.84 - 109.45 % except for ß-BHC (67.82 %). While most of the OCPs in the onion and tomato samples met European Union (EU) and Codex standards, some exceeded the limits. Methoxychlor and p,p'-DDT in onions, and methoxychlor, p,p'-DDT, α-BHC, and δ-BHC in some tomatoes, were detected above the permitted levels. Specific OCPs were not detected in some samples including aldrin in Meki Tomato (Mek-T), γ-chlordane in Agaro Tomato (Ag-T), and p,p'-DDE in Gera Tomato (Ger-T). The residual concentrations of OCPs varied among the samples. Among tomatoes, Gera had the highest percentage of detected OCPs contaminants (37 %), followed by Agaro (34.34 %) and Meki (28.55 %). Similarly, Sire onion (SrO) had the highest percentage of detected OCPs (28 %) compared to Minjer (25.16 %), Shewa Robit (25.10 %), and Sudan onion (22.25 %). In conclusion, most tomato and onion samples analyzed in this study contained OCP residues highlighting the importance of conducting a consumer health risk assessment.