Search Results (8,116)

The present work reports the bioguided isolation of constituents from the ethanol extract of Holarrhena floribunda stem bark, their identification by UHPLC-ESI-QTOF-MS/MS identification, and the in silico prediction of the pharmacokinetic and toxicity parameters. The crude extract, along with its n-hexane and alkaloid-rich fractions, displayed moderate to good antiplasmodial activity in vitro against chloroquine-sensitive (3D7) and multidrug-resistant (Dd2) strains of Plasmodium falciparum, with IC₅₀ values ranging from 6.54 to 43.54 µg/mL. Seventeen steroidal alkaloids (1–17) were identified in the most active fraction using UHPLC-ESI-QTOF-MS/MS, based on their fragmentation patterns and analysis with the Structural Similarity Network Annotation Platform for Mass Spectrometry (SNAP-MS). Furthermore, bioguided isolation of the ethanol extract yielded twenty-one compounds (3, 5, 10, 14–16, 18–31), whose structures were elucidated by spectroscopic methods. Among them, compounds 5, 14, and 27 showed the highest potency against the two strains of P. falciparum, with IC₅₀ values between 25.97 and 55.78 µM. In addition, the in silico prediction of pharmacokinetic parameters and drug-likeness using the SwissADME web tool indicated that most of the evaluated compounds (1, 3–5, and 14–16) complied with Lipinski’s rule of five. Full article

Background/Objectives: Lifitegrast is a recent therapeutic agent provoking scientific and regulatory interest due to its outstanding safety profile and high efficacy in the treatment of dry eye disease. Methods: Herein we employ NMR spectroscopy and mass spectrometry to investigate the weak spots of lifitegrast under standard to extreme stress conditions, resulting in the characterization of three known and nine new degradation products (of which DP7 presented the greatest structural challenge, but was eventually determined as C10 hydroxy derivative, warranting a revision of its previously suggested structure). Results: The first weak spot is identified as a N1–C40 amide bond, and its high susceptibility to hydrolysis is explained through computational DFT analysis. The second and third weak spots are elucidated through bond dissociation energy (BDE) calculations which highlighted the oxidative vulnerabilities of both the piperidine and benzofuran ring. Conclusions: Additionally, two degradation products, observed in initial, extended, and targeted oxidative forced degradation studies, were selected for in silico toxicity assessment and were predicted to have toxicity profiles comparable to or lower than lifitegrast. Full article

Background/Objectives: Hypertension is a global health challenge. Zhengan Xifeng Decoction (ZXD), a classical traditional Chinese medicine, has shown clinical efficacy against hypertension. This study aimed to identify the bioactive constituents of ZXD and elucidate its antihypertensive mechanisms by integrating plasma UPLC–MS (ultra-performance liquid chromatography–mass spectrometry) analysis, network pharmacology, and molecular dynamics (MD) simulations. Methods: ZXD constituents and plasma-absorbed compounds were characterized by UPLC–MS. Putative targets (TCMSP, SwissTargetPrediction) were cross-referenced with hypertension targets (GeneCards, OMIM) and analyzed in a STRING protein–protein interaction network (Cytoscape) to define hub targets, followed by GO/KEGG enrichment. Selected protein–ligand complexes underwent docking, Prime MM-GBSA calculation, and MD validation. Results: A total of 72 absorbed components were identified, including 14 prototype compounds and 58 metabolites. Network pharmacology identified ten key bioactive compounds (e.g., liquiritigenin, isoliquiritigenin, and caffeic acid), 149 hypertension-related targets, and ten core targets such as SRC, PIK3CA, PIK3CB, EGFR, and IGF1R. Functional enrichment implicated cardiovascular, metabolic, and stress-response pathways in the antihypertensive effects of ZXD. Molecular docking demonstrated strong interactions between key compounds, including liquiritigenin, caffeic acid, and isoliquiritigenin, and core targets, supported by the MM-GBSA binding free energy estimation. Subsequent MD simulations confirmed the docking poses and validated the stability of the protein–ligand complexes over time. Conclusions: These findings provide mechanistic insights into the multi-component, multi-target, and multi-pathway therapeutic effects of ZXD, offering a scientific basis for its clinical use and potential guidance for future drug development in hypertension management. Full article

Plant-derived toxins such as ricin and abrin represent some of the most potent biological agents known, posing significant threats to public health and security due to their high toxicity, relative ease of extraction, and widespread availability. These ribosome-inactivating proteins (RIPs) have been implicated in politically and criminally motivated events, underscoring their critical importance in the context of biodefense. Public safety agencies, including law enforcement, customs, and emergency response units, require rapid, sensitive, and portable detection methods to effectively counteract these threats. However, many existing screening technologies lack the capability to detect biotoxins unless specifically designed for this purpose, revealing a critical gap in current biodefense preparedness. Consequently, there is an urgent need for robust, field-deployable detection platforms that operate reliably under real-world conditions. End-users in the security and public health sectors demand analytical tools that combine high specificity and sensitivity with operational ease and adaptability. This review provides a comprehensive overview of the biochemical characteristics of ricin and abrin, their documented misuse, and the challenges associated with their detection. Furthermore, it critically assesses key detection platforms—including immunoassays, mass spectrometry, biosensors, and lateral flow assays—focusing on their applicability in operational environments. Advancing detection capabilities within frontline services is imperative for effective prevention, timely intervention, and the strengthening of biosecurity measures. Full article

Background/Objectives: Alcohol and smoking during pregnancy may be associated with several complications, but the underlying mechanism is still unclear. The aim of this study was to evaluate the role of oxidative stress induced by smoking and alcohol during pregnancy and their effects on fetal and neonatal outcomes. Material and methods: We considered pregnant women at term. Validated questionnaires were used to investigate smoking and alcohol habits. Ultrasound was performed to evaluate fetal weight, amniotic fluid index, and maternal-fetal Doppler velocimetry. At the time of delivery, we collected a tuft of maternal hair, maternal venous blood, and cord blood. In these samplings we determined in phase I nicotine, cotinine, and ethyl glucuronide on the maternal keratin matrix with the gas chromatography-mass spectrometry technique. In phase II, the Free Oxygen Radicals Test (FORT) and Free Oxygen Radical Defense (FORD) test were used to assess circulating reactive oxygen species (ROS). Results: 119 pregnant patients were enrolled (n = 62 for smoking and n = 57 for alcohol). Twenty-six patients (42%) out of 62 were active smokers. Three patients (5%) out of 57 were alcoholic consumers. Mean neonatal weight and mean placental weight were significantly lower for active smokers (p = 0.0001). The neonatal weight was in the 1st–2nd percentile for all alcohol abusers. Considering two subgroups (n = 10 non-smokers and n = 10 smokers) for ROS determination, a statistically significant higher oxidative stress in the blood of smoking patients was evidenced (p < 0.0001). In cord blood the differences were not statistically significant (p = 0.2216). Conclusions: Fetal growth restriction was present in the group of active smokers and in patients with alcohol abuse. Oxidative stress was higher in smoking patients than in non-smokers. However, in cord blood, FORT was negative in all cases, suggesting a protective mechanism in utero. Given the limited sample size, the results obtained are preliminary and require future studies. Full article

Gasoline is the most common ignitable liquid used to initiate fires, making its detection and identification in fire debris crucial for determining incendiary origins. Fire debris is typically collected after extinguishment and safety clearance, often resulting in gasoline weathering, especially when delayed. Most research on gasoline weathering has been conducted in controlled laboratory settings in temperate climates. However, the effects of tropical conditions on the rate of gasoline weathering and the resulting chemical composition of volatiles remain largely unexplored. Understanding how tropical environmental factors alter gasoline weathering is essential for accurate fire debris interpretation in such regions. This study investigates how tropical climates impact gasoline weathering indoors and outdoors. Weathered samples were prepared by volume reduction method, gradually evaporating gasoline from 10% to 95%. Indoor samples were exposed to room temperature, while outdoor samples were left in open space under natural tropical conditions. Gas Chromatography/Mass Spectrometry (GC-MS) analysis revealed chromatographic shifts in heavier compounds (C₃–C₄ alkylbenzenes) compared to lighter ones like toluene as weathering progressed. Correlation between indoor and outdoor samples was high (>0.970) at 10–50% weathering but declined (<0.600) at 90–95%, indicating differing patterns. All target compounds remained detectable across all samples. Full article

Molecular networking (MN) is a novel mass spectrometry data analysis method that has advanced significantly in recent years and has rapidly emerged as a popular technique. By visualizing the connections between structurally similar compounds in mass spectra, MN greatly enhances the efficiency with which harmful substances and bioactive ingredients in cosmetics are screened. In this review, we summarize the principles and main categories of MN technology and systematically synthesize its progress in cosmetic testing applications based on 83 recent studies (2020 to 2025). These applications include screening banned additives, analyzing complex matrix components, and identifying efficacy-related ingredients. We highlight MN’s successful application in detecting prohibited substances, such as synthetic dyes and adulterants, with limits of detection (LOD) as low as 0.1–1 ng/g, even in complex matrices, such as emulsions and colored products. MN-guided isolation has enabled the structural elucidation of over 40 known and novel compounds in the analysis of natural ingredients. We also discuss current challenges, such as limitations in instrument sensitivity, matrix effects, and the lack of cosmetic-specific component databases. Additionally, we outline future prospects for expanding MN’s application scope in cosmetic testing and developing it toward computer-aided intelligence. This review aims to provide valuable references for promoting innovation in cosmetic testing methods and strengthening quality control in the industry. Full article

Background: Insulin resistance (IR) is common in overweight or obese individuals. Dysregulation of trace elements such as cobalt (Co) and manganese (Mn) has been associated with obesity and IR markers in individuals with diabetes. However, their role in non-diabetic states is less understood. Objective: This study aimed to analyze the association between serum Co and Mn levels and IR in overweight and obese women without diabetes. Methods: A total of 112 overweight or obese women were evaluated for their anthropometric, metabolic, and biochemical characteristics. To estimate IR, the homeostatic model assessment of insulin resistance (HOMA-IR), quantitative insulin sensitivity check index (QUICKI), triglyceride–glucose index (TyG), and triglyceride–glucose–body mass index (TyG-BMI) were calculated. Serum Co and Mn concentrations were quantified by inductively coupled plasma mass spectrometry (ICP-MS). Results: Our results show that 77% of participants exhibited central fat accumulation and a high prevalence of IR. Fasting insulin (FINS), HOMA-IR, and TyG-BMI were significantly higher in obese women, while adiponectin (Adpn) was lower. Moreover, Co was inversely associated with FINS (p = 0.003) and HOMA-IR (p = 0.011), and positively associated with QUICKI (p = 0.011) in obese women. In contrast, serum Mn levels showed negative correlations with fasting glucose (FG) (p = 0.021) and the TyG index (p = 0.048) in overweight women. Conclusions: Co serum levels were positively associated with FG and QUICKI and negatively associated with FINS and HOMA-IR in the obese group. Mn showed negative associations with FG and the TyG index, suggesting that these trace elements may play a role in the IR in people with obesity. Full article

Background: Gemcitabine (GEM) remains a cornerstone in the treatment of pancreatic cancer. Upon exposure to GEM, pancreatic cancer cells (PCCs) tend to adapt quickly to outcompete drug-induced cytotoxicity, thereby contributing to treatment failure. Thus, understanding GEM-induced molecular changes in PCCs is important. Methods: Three primary PCC lines (PCC-1, PCC-2, PCC-7) and Mia PaCa-2 cultured for 40 passages (p) in the absence (control) or presence of GEM (GemR) were assessed for phenotypic changes. Proteome profiles for all PCCs at p10, p20, p25, p30, p35, and p40 were obtained using mass spectrometry (MS). Protein expression was determined using immunoblotting. Differentially abundant proteins (DAPs) were evaluated for enrichment of functional and biological attributes and protein–protein interactions. Results: GEM sensitivity and growth were both reduced in GemR versus paired controls for all four PCC lines. MS mapped > 7000 proteins in each PCC line, and the abundance of 70–83% of these was found to be significantly altered when comparing all sample groups. Proteomic changes in GemR versus paired controls differed remarkably among the PCCs and were affected by passaging and treatment duration. DAPs at p40 were mostly related to metabolic pathways, including nucleotide metabolism and diverse cell growth processes. Several closely related DAPs and multiple hub proteins in each PCC line were identified. Conclusions: Overall, this study revealed cell-line-specific, heterogeneous changes in proteome profiles of PCCs following their long-term exposure to GEM, and these were likely affected by treatment duration, dosage, and passaging. Full article

Clonostachys rosea, an entomopathogenic fungus that infects Cephalcia chuxiongica, is highly pathogenic and has significant potential for controlling the damage this pest causes to pine forests. To investigate the role of C. rosea secondary metabolites in fungal pathogenicity, we conducted toxicity assays using crude metabolite extracts. These assays evaluated the effects of different concentrations, larval developmental stages, and exposure methods on larval mortality. Gas chromatography–mass spectrometry (GC–MS) was subsequently employed to identify the chemical constituents of the crude extracts, and the toxicity of the identified compounds was assessed. The results showed that the crude extract at a concentration of 7.5 μg/mL exhibited the highest toxicity. Two hours post-treatment, the mortality rate of non-diapause larvae reached 65%, which was significantly higher than that of the diapause group. Moreover, contact toxicity was more lethal to C. chuxiongica larvae than oral exposure. A total of 23 compounds were identified from the crude extract, of which nine exhibited toxicity: 2-piperidone, hydrocinnamic acid, phenethyl alcohol, oleic acid, tryptophol, stearic acid methyl ester, myristic acid, dodecanoic acid, and benzeneacetic acid. Except for 2-piperidone, which showed low toxicity, the other eight compounds demonstrated notable contact toxicity against C. chuxiongica larvae. These findings confirm the insecticidal potential of C. rosea secondary metabolites and provide a valuable reference for the biological control of C. chuxiongica and other chewing insect pests. Full article

This review critically evaluates the performance of approximately 80 commercially available mobile detectors for explosive identification. The majority of devices utilize Ion Mobility Spectrometry (IMS), Fourier Transform Infrared Spectroscopy (FTIR), or Raman Spectroscopy (RS). IMS-based instruments, such as the M-ION (Inward Detection), typically achieve sensitivities at the ppt level, while other IMS implementations demonstrate detection ranges from low ppb to ppm. Gas Chromatography–Mass Spectrometry (GC–MS) systems, represented by the Griffin™ G510 (Teledyne FLIR Detection), provide detection limits in the ppb range. Transportable Mass Spectrometers (Bay Spec) operate at ppb to ppt levels, whereas Laser-Induced Fluorescence (LIF) devices, such as the Fido X4 (Teledyne FLIR Detection), achieve detection at the nanogram level. Quartz Crystal Microbalance (QCM) sensors, exemplified by the EXPLOSCAN (MS Technologies Inc. 8609 Westwood Center Drive Suite 110, Tysons Corner, VA, USA), typically reach the ppb range. Only four devices employ two orthogonal analytical techniques, enhancing detection reliability and reducing false alarms. Traditional colorimetric tests based on reagent–analyte reactions remain in use, demonstrating the continued relevance of simple yet effective methods. By analyzing the capabilities, limitations, and technological trends of current detection systems, this study underscores the importance of multi-technique approaches to improve accuracy, efficiency, and operational effectiveness in real-world applications. The findings provide guidance for the development and selection of mobile detection technologies for security, defense, and emergency response. Full article

Introduction: Over the last two decades, obesity has evolved into a global pandemic. Environmental pollutants, as endocrine disruptors, may play a key role in the development of obesity. The study aimed to assess the relationship between the concentration of certain trace elements and heavy metals (Cu, Zn, Mn, Co, Cr and Fe) and ferritin in blood serum, with anthropometric and physiological parameters associated with overweight and obesity in individuals following myocardial infarction and without a previous myocardial infarction. Method: The study was conducted in a group of 146 respondents divided into two groups: a study group (SG) of patients that had a history of myocardial infarction (n = 74) and a control group (CG) of patients that had no history (n = 72). The inductively coupled plasma mass spectrometry was employed to assess the concentration of trace elements and heavy metals. Measurements were taken to determine the anthropometric indices associated with overweight and obesity. Results: In the SG, there was a positive correlation between Cr concentration and body adiposity index (BAI) and a negative correlation between Zn, Zn/Cu, and ferritin level and percentage body fat (FM%). In the CG, there was a positive correlation between Zn concentration and WHtR and between ferritin level and BMI, WC, WHR and WHtR. Additionally, a negative correlation was found between Mn concentration and WHR and ferritin level and BAI and FM%. Conclusions: This study found a link between certain blood concentrations of trace elements and heavy metals and anthropometric and physiological indices associated with overweight and obesity. It, therefore, has substantial implications for public health. Full article

Phycocyanin, a blue pigment from Arthrospira platensis, is widely used as a natural colorant in food products, but its application is limited by its sensitivity to light and temperature during extraction and storage. This study explored the impact of UV light on phycocyanin extracted from A. platensis using a microwave-assisted method. Water proved to be the most effective solvent, yielding the highest phycocyanin concentration and stability. The optimal extraction conditions to avoid phycocyanin degradation were identified as 45 °C and 100 W of microwave power. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) analysis revealed increased chemical complexity at higher temperatures and identified biopterin–pentoside complexes, which enhanced phycocyanin stability during UV degradation. These findings provide new insights into the molecular mechanisms of interactions between phycocyanin and proteins, enhancing phycocyanin stability and functionality and thus providing food products with longer shelf lives by maintaining their nutritional and aesthetic qualities. Full article

Botanical insecticides have gained interest due to a rising demand for environmentally friendly pest control methods for stored-product protection. The insecticidal effectiveness of the essential oil (EO) obtained from the oleo-gum-resin of myrrh (Commiphora myrrha (Nees) Engl.), against Prostephanus truncatus (Horn) and Sitophilus zeamais Motschulsky, and the metabolic shifts of the two species, were investigated in this work. A thorough gas chromatography-mass spectrometry (GC-MS) investigation showed that the composition of this EO was dominated by furanosesquiterpenes, specifically, furanoeudesma-1,3-diene and curzerene. Commiphora myrrha EO treatments, especially at 1000 ppm, resulted in high adult mortality for P. truncatus (up to 85.6%), while S. zeamais showed only moderate mortality (up to 25.6%). To investigate the different species-specific effectiveness of the EO, untargeted GC-MS metabolomic profiling was conducted to elucidate the impact of the EO on the metabolism of the insects, with subsequent data analysis employing multivariate, univariate, and network methods. Each species reacts differently to the treatments (myrrh EO versus the synthetic insecticide pirimiphos-methyl (PM)), according to the analysis results. In particular, myrrh EO caused distinct shifts in metabolic pathways that varied between P. truncatus and S. zeamais. Overall, C. myrrha EO exhibits potential as a botanical insecticide, especially against P. truncatus, and it causes metabolic disturbances specific to the species. The results demonstrate the significance of metabolomic technologies in assessing bioinsecticide mechanisms and lend credence to their possible incorporation in integrated pest management methodologies or their contribution to the creation of diagnostic indicators of insecticidal exposure. Full article

Background/Objectives: Bangkeehwangkee-tang (BHT) is a traditional herbal formula composed of six medicinal herbs: Sinomenii Caulis et Rhizoma, Astragali Radix, Atractylodis Rhizoma Alba, Zingiberis Rhizoma Recens, Zizyphi Fructus, and Glycyrrhizae Radix et Rhizoma. BHT has been widely used for its immunomodulatory and anti-inflammatory effects. This study aimed to develop a reliable analytical method for the simultaneous determination of 22 marker compounds to ensure consistent quality control and to ensure consistent efficacy in both clinical and non-clinical studies of BHT. Methods: An ultra-performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) method based on multiple reaction monitoring was developed and validated for the simultaneous determination of 22 marker compounds in BHT. The method was evaluated for selectivity, linearity (coefficient of determination, r²), sensitivity (limit of detection (LOD) and limit of quantification (LOQ)), accuracy (recovery), and precision (relative standard deviation (RSD)) in accordance with guidelines. Results: The developed method exhibited excellent selectivity and linearity (r² ≥ 0.9913) for all target compounds. The LOD and LOQ ranged from 0.09 μg/L to 326.58 μg/L and 0.28 μg/L to 979.75 μg/L, respectively. The recovery ranged from 90.36% to 113.74%, and precision (RSD) was ≤15%, confirming the method’s reliability. The application of the method to various BHT samples revealed substantial variations in the marker compound contents, particularly for sinomenine, magnoflorine, and glycyrrhizin. Conclusions: These findings highlight the necessity for standardized quality control of BHT and demonstrate that the developed UPLC–MS/MS method is a practical and reliable tool for performing quality assessment of traditional herbal formulas. Full article