Chemical Categories Research Articles

CMSSP: A Contrastive Mass Spectra-Structure Pretraining Model for Metabolite Identification.

A pivotal challenge in metabolite research is the structural annotation of metabolites from tandem mass spectrometry (MS/MS) data. The integration of artificial intelligence (AI) has revolutionized the interpretation of MS data, facilitating the identification of elusive metabolites within the metabolomics landscape. Innovative methodologies are primarily focusing on transforming MS/MS spectra or molecular structures into a unified modality to enable similarity-based comparison and interpretation. In this work, we present CMSSP, a novel Contrastive Mass Spectra-Structure Pretraining framework designed for metabolite annotation. The primary objective of CMSSP is to establish a representation space that facilitates a direct comparison between MS/MS spectra and molecular structures, transcending the limitations of distinct modalities. The evaluation on two benchmark test sets demonstrates the efficacy of the approach. CMSSP achieved a remarkable enhancement in annotation accuracy, outperforming the state-of-the-art methods by a significant margin. Specifically, it improved the top-1 accuracy by 30% on the CASMI 2017 data set and realized a 16% increase in top-10 accuracy on an independent test set. Moreover, the model displayed superior identification accuracy across all seven chemical categories, showcasing its robustness and versatility. Finally, the MS/MS data of 30 metabolites from Glycyrrhiza glabra were analyzed, achieving top-1 and top-3 accuracies of 86.7 and 100%, respectively. The CMSSP model serves as a potent tool for the dissection and interpretation of intricate MS/MS data, propelling the field toward more accurate and efficient metabolite annotation. This not only augments the analytical capabilities of metabolomics but also paves the way for future discoveries in understanding of complex biological systems.

Review of the Structural Characteristics and Biological Activities of Tricholoma Secondary Metabolites (2018-2023).

Tricholoma are significant medicinal and edible mushrooms within Basidiomycota. Known for their various medicinal properties such as anti-tumor, immune regulation, and antioxidant effects, they are regarded worldwide as health foods of the 21st century. Tricholoma species produce various types of secondary metabolites, which have been extensively studied by the scientific community. In 2018, Clericuzio et al. summarized the structures, biosynthesis, and biological activities of over one hundred different secondary metabolites isolated from the fruiting bodies of 25 Tricholoma species. Building on this, the present article reviews the research progress on Tricholoma secondary metabolites from 2018 to 2023, identifying a total of 101 compounds, 46 of which were newly discovered. These secondary metabolites include a wide range of chemical categories such as terpenoids, steroids, and alkaloids, demonstrating broad biological activities. This article aims to provide in-depth scientific insights and guidance for researchers in this field by summarizing the chemical and biological properties of these secondary metabolites, promoting further applications and development of Tricholoma fungi in the pharmaceutical and food industries.

Determination of insecticidal potential of selected plant extracts against fall armyworm (Spodoptera frugiperda) larvae

The fall armyworm, Spodoptera frugiperda (J.E. Smith), is a devastating pest that attacks a wide range of crops, including sugarcane, rice, and maize. The purpose of this study is to evaluate the toxicity potential of native plant extracts (Azadirachta indica, Eucalyptus globulus, Parthenium hysterophorus, Cannabis sativa, Citrullus colocynthis, Nicotiana tabacum) against S. frugiperda. Four different concentrations (50, 100, 200, and 400ppm) of the ethanolic plant extracts was evaluated against S. frugiperda third-instar larvae to determine their median lethal concentration (LC50). After 72 hours of exposure, the LC50 values of A. indica, E. globulus, P. hysterophorus, C. sativa, C. colocynthis, N. tabacum, and positive control (Spinetoram) were 186.104, 518.438, 320.027, 334.259, 252.651, 720.980 and 189.369 ppm respectively. The maximum percent mortality was caused by the highest concentration (400 ppm) of A. indica (64±0.18), E. globulus (48±0.22), P. hysterophorus (56±0.18), C. sativa (56±0.18), C. colocynthis (60±0.00), and N. tabacum (40±0.28), after 72 hours of treatment while Spinetoram induced 100±0.00 percent mortality of S. frugiperda and only 4±0.18 percent mortality was recorded in a control group. Results showed that all plant extracts were found to be effective against S. frugiperda. The compounds from the two most effective ethanolic plant extracts were identified by using Gas chromatography-mass spectrometry analysis (GC-MS). The key compounds identified in neem leaf extract and kortuma fruit extract are predominantly biologically active molecules. Many of them were volatile compounds that belonged to different chemical categories, such as fatty acids, hydrocarbons, esters, terpenoids, phenolic compounds, and amines. Terpenes exhibited a wide range of different biological activities, such as serving as insecticides and antifeedant. The presence of various functional groups in the plant extract was determined by conducting a Fourier Transform Infrared Spectroscopy (FTIR). Farmers should employ these kinds of environmental friendly insecticides to lessen the impact of fall armyworm because these products are cheaper to use and better for the economy and the environment.

A Review on Preparation of Palladium Oxide Films

Fabrication aspects of PdO thin films and coatings are reviewed here. The work provides and organizes the up-to-date information on the methods to obtain the films. In recent years, the interest in Pd oxide for different applications has increased. Since Pd can be converted into PdO, it is instructive to pay attention to the preparation of the pure and the alloyed Pd films, heterostructures, and nanoparticles synthesized on different substrates. The development of PdO films is presented from the early reports on coatings’ formation by oxidation of Pd foils and wires to present technologies. Modern synthesis/growth routes are gathered into chemical and physical categories. Chemical methods include hydrothermal, electrochemical, electroless deposition, and coating methods, such as impregnation, precipitation, screen printing, ink jet printing, spin or dip coating, chemical vapor deposition (CVD), and atomic layer deposition (ALD), while the physical ones include sputtering and cathodic arc deposition, laser ablation, ion or electron beam-induced deposition, evaporation, and supersonic cluster beam deposition. Analysis of publications indicates that many as-deposited Pd or Pd-oxide films are granular, with a high variety of morphologies and properties targeting very different applications, and they are grown on different substrates. We note that a comparative assessment of the challenges and quality among different films for a specific application is generally missing and, in some cases, it is difficult to make a distinction between a film and a randomly oriented, powder-like (granular), thin compact material. Textured or epitaxial films of Pd or PdO are rare and, if orientation is observed, in most cases, it is obtained accidentally. Some practical details and challenges of Pd oxidation toward PdO and some specific issues concerning application of films are also presented.

Role of Phytocompounds for Effective Management of Migraine: Current and Future Prospectives.

Migraine is one of the most painful and debilitating conditions, which is characterized by a pulsating headache. Many therapeutic strategies are being used to prevent and treat the symptoms and underlying pathology. A relatively high number of different medications are currently being used for migraine prevention in clinical practice. However, these compounds were initially developed for other indications and were different in their mechanisms of action. This review mainly summarized all the conventional and phytocompounds currently present for the treatment of migraine. Further, we also discussed therapeutic potential and clinical studies of natural compounds for the treatment of migraine prophylaxis under various chemical categories like flavonoids, polyphenols, alkaloids, glycosides, terpenoids, and lactone, acid, and alcohol.

P19-43 Identification of chemical categories of E&Ls having PDEs below the proposed threshold of toxicological concern for non-genotoxic chemicals via intravenous (TTCiv)

P19-43 Identification of chemical categories of E&Ls having PDEs below the proposed threshold of toxicological concern for non-genotoxic chemicals via intravenous (TTCiv)

New psychoactive substances - 96 cases of deaths related to their use based on the material originating from forensic toxicological practice

Among the emerging investigative fields, forensic medicine and toxicology lead to analyzing fatalities in medico-legal expert opinion formulating. While discussing the problem, the authors have selected 96 fatal cases from their expert practice including the period from 2010 to 2023, in which deaths were connected with taking new psychoactive substances (NPS’s) belonging to various chemical categories, mainly synthetic cathinones (SC), synthetic cannabinoids (SCan) and non-medical synthetic opioids (NSO). In the investigated cases, toxicological analysis revealed 37 NPS’s and their 9 metabolites. The cases involved the use of SC’s (64 cases - 67 %), Scan’s, including their metabolites (10 cases - 10 %) and NSO’s, including their metabolites (6 cases - 6 %). The remaining cases involved the simultaneous use of NSO with SC and/or SCan, including their metabolites (8 cases - 8 %), or SC with SCan (5 cases - 5 %). In three cases (3 %), compounds belonging to other groups were taken. In twenty-five cases, more than one NPS was found. Moreover, in twenty-seven cases, ethyl alcohol was also detected at the concentration range of 0.6–3.6 ‰. The concentration of xenobiotics determined in blood represented extensive ranges of concentration. The victims were at the age of 16–58 years of life. The group included eleven women (11 %). Generally, the deaths related to NPS’s were predominantly of an accidental character (81 %), while the manner of death in sixteen cases (17 %) was suicide, including hanging (5 cases), jumping from a great height (3 cases), self-injury and exsanguination (1 case), as well as acute drug intoxication (6 cases) and intoxication with central nervous system hypoxia after an hanging (1 case). Among the analyzed cases there were two victims of homicide (2 %), in one of which the perpetrator being under the influence of the mixture of the synthetic opioid U-47700 and synthetic cannabinoid AB-FUBINACA. In twenty-eight cases, medications used in psychiatry were found, which suggested that the victims were struggling with mental problems before death. As it was implied by the available information, more than 36 % of the victims had mental problems.

Trends of drug expenditure in Taiwan National Health Insurance before and during COVID-19 pandemic.

The Taiwanese government adopted the National Health Insurance (NHI) system in March 1995. This study aimed to understand the difference in medication costs before (year 2019) and during the COVID-19 pandemic (2020-2021) among different hospitals for treating their patients. The NHI claims database consisting of claims of prescription drugs for inpatients (IPD) and outpatients (OPD) in Taiwan was used to determine drug expenditure in different hospitals, particularly the top 10 prescription Anatomical Therapeutic Chemical (ATC) categories. In medical centers, L01X (other antineoplastic agents) showed the highest drug expenditure, followed by L04A (immunosuppressants) and J05A (direct-acting antivirals). The drug expenditure pattern in regional hospitals was similar to that in medical centers, with L01X (other antineoplastic agents) showing the highest drug expenditure. L01X (other antineoplastic agents) also showed the highest drug expenditure in district hospitals, followed by N05A (antipsychotics) and A10B (blood glucose-lowering drugs, excluding insulin). In clinics, A10B (blood glucose-lowering drugs, excluding insulin) showed the highest drug expenditure. The total medication costs in 2021 were lower or similar to those in 2019. The use of systemic use anti-infectives decreased over time in OPDs among all hospita1 levels but increased in IPDs in medical centers and district hospitals. Furthermore, our analysis revealed that the trend in drug expenditure closely mirrored the trend in drug prescription volume for the highest annual sum cost item among the top 10 drug subgroups across different hospital levels. Our analysis found that annual drug expenditures in 2021 were lower or similar to those in 2019, suggesting that the COVID-19 pandemic has contributed to this reduction in drug expenditure.

Development of chemical categories for per- and polyfluoroalkyl substances (PFAS) and the proof-of-concept approach to the identification of potential candidates for tiered toxicological testing and human health assessment

Per- and Polyfluoroalkyl substances (PFAS) are a class of manufactured chemicals that are in widespread use and many present concerns for persistence, bioaccumulation and toxicity. Whilst a handful of PFAS have been characterized for their hazard profiles, the vast majority have not been extensively studied. Herein, a chemical category approach was developed and applied to PFAS that could be readily characterized by a chemical structure. The PFAS definition as described in the Toxic Substances Control Act (TSCA) section 8(a)(7) rule was applied to the Distributed Structure-Searchable Toxicity (DSSTox) database to retrieve an initial list of 13,054 PFAS. Plausible degradation products from the 563 PFAS on the non-confidential TSCA Inventory were simulated using the Catalogic expert system, and the unique predicted PFAS degradants (2484) that conformed to the same PFAS definition were added to the list resulting in a set of 15,538 PFAS. Each PFAS was then assigned into a primary category using Organisation for Economic Co-operation and Development (OECD) structure-based classifications. The primary categories were subdivided into secondary categories based on a chain length threshold (>=7 vs < 7). Secondary categories were subcategorized using chemical fingerprints to achieve a balance between total number of structural categories vs.level of structural similarity within a category based on the Jaccard index. A set of 128 terminal structural categories were derived from which a subset of representative candidates could be proposed for potential data collection, considering the sparsity of relevant toxicity data within each category, presence on environmental monitoring lists, and the ability to identify plausible manufacturers/importers. Refinements to the approach taking into consideration ways in which the categories could be updated by mechanistic data and physicochemical property information are also described. This categorization approach may be used to form the basis of identifying candidates for data collection with related applications in QSAR development, read-across and hazard assessment.

N-H Insertion of Anilines on N-Tosylhydrazones Induced by Visible Light Irradiation.

Diazo compounds and their precursors represent an interesting chemical category for organic synthesis. Particularly, N-tosylhydrazones have attracted attention for their easy accessibility and diverse reactivity, including carbene transfer reactions. We described a visible light-induced N-H insertion reaction of anilines on in situ-generated diazo compounds. Optimal conditions using DBU in toluene efficiently yielded the desired products. Mechanistic studies enabled us to trap a carbene intermediate that plays a key role in the transformation.

Addressing the need for individual-level exposure monitoring for firefighters using silicone samplers.

Firefighters are occupationally exposed to hazardous chemical mixtures. Silicone passive sampling devices capture unique exposures over time with minimal impact to the participant and allow for the analysis of a broad chemical space. Silicone dog tags were worn by firefighters while on- and off-duty to measure individual exposures, identify potential occupational exposures, and assess their relation to occupational variables including fire response frequency, rank, and years as a firefighter. Fifty-six firefighters were recruited from two fire departments with relatively high and low call volumes in the Kansas City metropolitan area to wear two different silicone dog tags as passive samplers while on- and off-duty. Each dog tag was worn for a cumulative 30-day exposure period. Extracts of the dog tags were analyzed with gas chromatography, mass spectrometry methods for 43 flame retardants (FRs), 21 volatile organic compounds (VOCs), 42 polychlorinated biphenyls (PCBs), and 63 polycyclic aromatic hydrocarbons (PAHs). Ninety-two total chemicals were detected, with eight chemicals not previously reported in firefighter exposure studies. Based on the magnitude and frequency of increased exposure in on-duty dog tags, relative to paired off-duty dog tags, five PBDEs and sec-butylbenzene were identified as potential occupational exposures; sec-butylbenzene and PBDE 49 have not previously been reported in firefighter exposure studies to the authors' knowledge. Multivariate analyses for these six compounds indicated that firefighter rank, fire response rates, and years in the fire service were poor indicators of increased occupational exposure. The greatest on-duty exposures to PBDEs were found in the low-call volume department among operational firefighters. Dog tags from firefighters at the high-call volume department accounted for 75% of PCB detections; one particular fire response may have contributed to this. Additionally, there was measurable similarity in total chemical exposure profiles between paired on- and off-duty tags for some firefighters. This study used personal silicone passive samplers in the configuration of dog tags worn around the neck to quantify firefighter occupational exposure in on-duty samples relative to paired off-duty samples for several chemical categories: flame retardants, VOCs, and PCBs. Five PBDEs and sec-butylbenzene were identified as potential occupational exposures, however their prevalence in on-duty tags was not associated with frequency of fire responses, firefighter rank, or years the firefighter has been in the fire service. Additionally, similarity between chemical exposures in on- and off-duty tags from the same firefighter invites further investigation into individual behaviors influencing occupational and para-occupational exposures.

Pigments from pathogenic bacteria: a comprehensive update on recent advances.

Bacterial pigments stand out as exceptional natural bioactive compounds with versatile functionalities. The pigments represent molecules from distinct chemical categories including terpenes, terpenoids, carotenoids, pyridine, pyrrole, indole, and phenazines, which are synthesized by diverse groups of bacteria. Their spectrum of physiological activities encompasses bioactive potentials that often confer fitness advantages to facilitate the survival of bacteria amid challenging environmental conditions. A large proportion of such pigments are produced by bacterial pathogens mostly as secondary metabolites. Their multifaceted properties augment potential applications in biomedical, food, pharmaceutical, textile, paint industries, bioremediation, and in biosensor development. Apart from possessing a less detrimental impact on health with environmentally beneficial attributes, tractable and scalable production strategies render bacterial pigments a sustainable option for novel biotechnological exploration for untapped discoveries. The review offers a comprehensive account of physiological role of pigments from bacterial pathogens, production strategies, and potential applications in various biomedical and biotechnological fields. Alongside, the prospect of combining bacterial pigment research with cutting-edge approaches like nanotechnology has been discussed to highlight future endeavours.

Characterization, hazard identification, and risk assessment of volatile organic compounds in Poly(butylene adipate-co-terephthalate)-based food contact articles

The chemical safety of poly (butylene adipate-co-terephthalate) (PBAT) based food contact articles (FCAs) has aroused increasing toxicological concerns in recent years, but the chemical characterization and associated risk assessment still remain inadequate as it fails to elucidate the distribution pattern and discern the potential genotoxic and carcinogenic hazards of the identified substances. Herein, the volatile organic compounds (VOCs) in 50 batches of PBAT-based FCAs of representative categories and 10 batches of PLA and PBAT pellets were characterized, by which 237 VOCs of 10 chemical categories were identified and exhibited characteristic distribution patterns in the chemical spaces derived from their molecular descriptors. Chemical hazards associated with the identified VOCs were discerned by a hazard-driven classification scheme integrating hazard-related knowledge from multiple publicly available sources, and 34 VOCs were found to bear genotoxic or carcinogenic hazards and to feature higher average molecular weight than the other VOCs. Finally, the Risk and hazard quotient (HQ) calculated as the metrics of risk suggested that all identified VOCs posed acceptable risks (Risk<10–4 or HQ < 1), whereas oxolane, butyrolactone, N,N-dimethylacetamide, 2-butoxyethanol, benzyl alcohol, and 1,2,3-trichloropropane posed non-negligible (Risk>10–6) genotoxic or carcinogenic risk and thus should be of prioritized concern to promote the chemical safety of PBAT-based FCAs.

Unveiling resilience: coelomic fluid bacteria’s impact on plant metabolism and abiotic stress tolerance

ABSTRACT Earthworms’ coelomic fluid (CF) has been discovered to possess properties that promote plant development. In particular, the earthworm’s coelomic fluid-associated bacteria (CFB) are the primary factor influencing the plants’ response. To investigate this, we used bacteria isolated from the CF and selected based on different plant growth-promoting traits, in a mesocosm ecosystem that includes plants. This experiment aimed to assess their impact on the metabolism of plants growing under abiotic stress environments (alkaline soil and nitrogen (N), phosphate (P), and potassium (K) deficit) and compare the lipid profiles of plants under the various treatments. We used seven different bacterial species isolated from the CF of Aporrectodea molleri and as a plant model Zea mays L. For the metabolomic analysis method, we used gas chromatography-mass spectrometry lipidomic. After observing the metabolomic profiles, we found that a few molecular pathways are involved in how plants react to bacterial biostimulants. The bacterial isolates belonging to Pantoea vagans, Pseudomonas aeruginosa, Bacillus paramycoides, and Bacillus thuringiensis have led to a significant increase in synthesizing several metabolites belonging to various chemical categories. Contrary to predictions, abiotic stress did not cause a drop in the composition and concentration of lipids in plants treated with the CFB, demonstrating the rigidity of the protective mechanisms. The statistical analysis based on the Pearson method revealed a positive significant correlation between plant growth parameters (length of the aerial part, surface of the leaves, and biomass) and some metabolites belonging to fatty acids, carboxylic acids, benzene derivatives, and alkanes. Moreover, the standard metabolic components of all treatments in much higher concentrations during bacterial treatments than the control treatment suggests that the bacteria have stimulated the overexpression of these metabolic components. According to these results, we could assume that plants treated with CFB exhibit an adaptability of abiotic stress defense mechanisms, which may be attributed to the upregulation of genes involved in lipid biosynthesis pathways.

Pyroplastic deformation analysis of Brazilian porcelain tile formulations using mixture design

AbstractPyroplastic deformation is still an important defect caused during firing in the manufacture of porcelain tiles when there is no control over the raw materials used in the formulation of ceramic tiles. The present study used mixing design as a tool in the development of pastes formulations for Brazilian porcelain tile manufacturing in order to reduce their pyroplastic deformation. Ceramic industry in Brazil has typical and complex way to set up porcelain tile formulations, using regularly more than a dozen raw materials. Therefore, the originality in this work was understanding the formulation by means of a pseudocomponent‐based approach (multiminerals triaxial diagram) and defining parameters that minimize that problem. Eleven different raw materials, supplied by Brazilian ceramic manufacturer, were used and characterized according to their physical–chemical properties. Later, raw materials were divided into three chemical categories and through a simplex‐centroid mixture design, defining the maximum limit of feldspar in 70%, 10 formulations in the experimental region were defined. All formulations were analyzed for particle size distribution, bulk density (postpressing and postburning), mechanical strength (postpressing and postfiring), thermal shrinkage, water absorption, and pyroplastic deformation. Thus, formulations that presented the most admissible behavior in the manufacture of porcelain tiles were selected, and tests were carried out for chemical, mineralogical, thermal (differential scanning calorimeter [DSC]/thermogravimetric [TG]), thermal expansion, porosity analysis, and optical fleximeter (pyroplasticity). All results were analyzed using response surfaces with data obtained by analysis of variance (ANOVA). Mixture design method proved to be a valuable tool to observe the behavior of raw materials and to optimization of Brazilian porcelain tile formulations.

Widely-targeted metabolomics and transcriptomics identify metabolites associated with flowering regulation of Choy Sum

Choy Sum, a stalk vegetable highly valued in East and Southeast Asia, is characterized by its rich flavor and nutritional profile. Metabolite accumulation is a key factor in Choy Sum stalk development; however, no research has focused on metabolic changes during the development of Choy Sum, especially in shoot tip metabolites, and their effects on growth and flowering. Therefore, in the present study, we used a widely targeted metabolomic approach to analyze metabolites in Choy Sum stalks at the seedling (S1), bolting (S3), and flowering (S5) stages. In total, we identified 493 metabolites in 31 chemical categories across all three developmental stages. We found that the levels of most carbohydrates and amino acids increased during stalk development and peaked at S5. Moreover, the accumulation of amino acids and their metabolites was closely related to G6P, whereas the expression of flowering genes was closely related to the content of T6P, which may promote flowering by upregulating the expressions of BcSOC1, BcAP1, and BcSPL5. The results of this study contribute to our understanding of the relationship between the accumulation of stem tip substances during development and flowering and of the regulatory mechanisms of stalk development in Choy Sum and other related species.

Exploring the chemical compositions of Fufang Yinhua Jiedu granules based on ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry combined with multistage intelligent data annotation strategy

Fufang Yinhua Jiedu granules (FYJG) is a Traditional Chinese Medicine (TCM) compound formulae preparation comprising ten herbal drugs, which has been widely used for the treatment of influenza with wind-heat type and upper respiratory tract infections. However, the phytochemical constituents of FYJG have rarely been reported, and its constituent composition still needs to be elucidated. The complexity of the natural ingredients of TCMs and the diversity of preparations are the major obstacles to fully characterizing their constituents. In this study, an innovative and intelligent analysis strategy was built to comprehensively characterize the constituents of FYJG and assign source attribution to all components. Firstly, a simple and highly efficient ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MSE) method was established to analyze the FYJG and ten single herbs. High-accuracy MS/MS data were acquired under two collision energies using high-definition MSE in the negative and positive modes. Secondly, a multistage intelligent data annotation strategy was developed and used to rapidly screen out and identify the compounds of FYJG, which was integrated with various online software and data processing platforms. The in-house chemical library of 2949 compounds was created and operated in the UNIFI software to enable automatic peak annotation of the MSE data. Then, the acquired MS data were processed by MS-DIAL, and a feature-based molecular networking (FBMN) was constructed on the Global Natural Product Social Molecular Networking (GNPS) to infer potential compositions of FYJG by rapidly classifying and visualizing. It was simultaneously using the MZmine software to recognize the source attribution of ingredients. On this basis, the unique chemical categories and characteristics of herbaceous plant species are utilized further to verify the accuracy of the source attribution of multi-components. This comprehensive analysis successfully identified or tentatively characterized 279 compounds in FYJG, including flavonoids, phenolic acids, coumarins, saponins, alkaloids, lignans, and phenylethanoids. Notably, twelve indole alkaloids and four organic acids from Isatidis Folium were characterized in this formula for the first time. This study demonstrates a potential superiority to identify compounds in complex TCM formulas using high-definition MSE and computer software-assisted structural analysis tools, which can obtain high-quality MS/MS spectra, effectively distinguish isomers, and improve the coverage of trace components. This study elucidates the various components and sources of FYJG and provides a theoretical basis for its further clinical development and application.

Widely targeted metabolomics reveals differences in metabolites of Paeonia lactiflora cultivars.

Paeonia lactiflora contains diverse active constituents and exhibits various pharmacological activities. However, only partial identification of biologically active substances from P. lactiflora has been achieved using low-throughput techniques. Here, the roots of P. lactiflora, namely, Fenyunu (CK), Dafugui (DFG), and Red Charm (HSML), were studied. The primary and secondary metabolites were investigated using ultrahigh-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UPLC-ESIMS/MS). The chemical compounds and categories were detected using broadly targeted UPLC-MS/MS. Principal component analysis (PCA), orthogonal partial least-squares discriminant analysis (OPLS-DA), and hierarchical clustering analysis (HCA) were carried out for metabolites of different varieties of P. lactiflora. A total of 1237 compounds were detected and classified into 11 categories. HCA, PCA, and OPLS-DA of these metabolites indicated that each variety of P. lactiflora was clearly separated from the other groups. Differential accumulated metabolite analysis revealed that the three P. lactiflora varieties contained 116 differentially activated metabolites (DAMs) involved in flavonoid, flavone, and flavonol metabolism. KEGG pathway analysis revealed that, in 65 pathways, 336 differentially abundant metabolites (DMs) were enriched in the CK and DFG groups; moreover, the type and content of terpenoids were greater in the CK group than in the DFG group. The CK and HSML groups contained 457 DMs enriched in 61 pathways; the type and amount of flavonoids, terpenoids, and tannins were greater in the CK group than in the HSML group. The DFG and HSML groups contained 497 DMs enriched in 65 pathways; terpenoids and alkaloids were more abundant in the HSML variety than in the DFG variety. A total of 1237 compounds were detected, and the results revealed significant differences among the three P. lactiflora varieties. Among the three P. lactiflora varieties, phenolic acids and flavonoids composed the largest and most diverse category of metabolites, and their contents varied greatly. Therefore, CK is suitable for medicinal plant varieties, and DFG and HSML are suitable for ornamental plant varieties. Twelve proanthocyanidin metabolites likely determined the differences in color among the three varieties.

Marine Macrolides: An Indepth Survey of Potential Therapeutic Activities

Marine macrolides have a broad variety of biological activities, and this editorial explores those activities, as well as their potential effects on human health. There is an abundance of potential therapeutic agents to be discovered in the vast and enigmatic area of Earth's oceans. The extensive biodiversity and distinctive chemical compositions of marine animals have always captivated scientists, presenting a valuable reservoir of chemicals that hold promise for medicinal purposes. Within the broad category of chemicals, marine macrolides have attracted significant attention due to their wide range of biological activity and considerable potential for pharmacological use.

Generation Mechanism of Hydroxyl Free Radicals in Micro–Nanobubbles Water and Its Prospect in Drinking Water

Micro–nanobubbles (MNBs) can generate ·OH in situ, which provides a new idea for the safe and efficient removal of pollutants in water supply systems. However, due to the difficulty in obtaining stable MNBs, the generation efficiency of ·OH is low, and the removal efficiency of pollutants cannot be guaranteed. This paper reviews the application research of MNB technology in water security from three aspects: the generation process of MNBs in water, the generation rule of ·OH during MNB collapse, and the control mechanisms of MNBs on pollutants and biofilms. We found that MNB generation methods are divided into chemical and mechanical (about 10 kinds) categories, and the instability of the bubble size restricts the application of MNB technology. The generation of ·OH by MNBs is affected by the pH, gas source, bubble size, temperature, and external stimulation. And the pH and external stimulus have more influence on ·OH generation in situ than the other factors. Adjusting the pH to alkaline or acidic conditions and selecting ozone or oxygen as the gas source can promote ·OH generation. MNB collapse also releases a large amount of energy, during which the temperature and pressure can reach 3000 K and 5 Gpa, respectively, making it efficient to remove ≈90% of pollutants (i.e., trichloroethylene, benzene, and chlorobenzene). The biofilm can also be removed by physical, chemical, and thermal effects. MNB technology also has great application potential in drinking water, which can be applied to improve water quality, optimize household water purifiers, and enhance the taste of bottled water. Under the premise of safety, after letting people of different ages taste water samples, we found that compared with ordinary drinking water, 85.7% of people think MNB water is softer, and 73.3% of people think MNB water is sweeter. This further proves that MNB water has a great prospect in drinking water applications. This review provides innovative theoretical support for solving the problem of drinking water safety.