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Short term inhalation of cigarette smoke (CS) induces significant lung inflammation due to an imbalance of oxidant/antioxidant mechanisms. Açai fruit (Euterpe oleracea) has significant antioxidant and anti-inflammatory actions. The present study aimed to determine whether oral administration of an açai stone extract (ASE) could reduce lung inflammation induced by CS. Thirty C57BL/6 mice were assigned to three groups (n=10 each): the Control+A group was exposed to ambient air and treated orally with ASE 300mg/kg/day; the CS group was exposed to smoke from 6 cigarettes per day for 5 days; and the CS+A group was exposed to smoke from 6 cigarettes per day for 5 days and treated orally with ASE (300mg/kg/day). On day 6, all mice were sacrificed. After bronchoalveolar lavage, the lungs were removed for histological and biochemical analyses. The CS group exhibited increases in alveolar macrophage (AMs) and neutrophil numbers (PMNs), myeloperoxidase (MPO), superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase activities (GPx), TNF-[alpha] expression, and nitrites levels in lung tissue when compared with the control ones (p<0.001 for all parameters). The AMs, PMNs, MPO, SOD, CAT, GPx and nitrite were significantly reduced by oral administration of ASE when compared with CS group (p<0.001 for all parameters, with exception of AMs p<0.01). The present results suggested that systemic administration of an ASE extract could reduce the inflammatory and oxidant actions of CS. Thus, the results of this study in mice should stimulate future studies on ASE as a potential agent to protect against CS-induced inflammation in humans. [ABSTRACT FROM AUTHOR]

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/., (© The Author(s) 2024. Published by Oxford University Press on behalf of Nucleic Acids Research.)

Robust annotation of compounds is a critical element in metabolomics. The 13 C-detection NMR experiment incredible natural abundance double-quantum transfer experiment (INADEQUATE) stands out as a powerful tool for structural elucidation, but this valuable experiment is not often included in metabolomics studies. This is partly due to the lack of a community platform that provides structural information based on INADEQUATE. Also, it is often the case that a single study uses various NMR experiments synergistically to improve the quality of information or balance total NMR experiment time, but there is no public platform that can integrate the outputs of INADEQUATE with other NMR experiments. Here, we introduce PyINETA, a Python-based INADEQUATE network analysis. PyINETA is an open-source platform that provides structural information on molecules using INADEQUATE, conducts database searches using an INADEQUATE library, and integrates information on INADEQUATE and a complementary NMR experiment 13 C J -resolved experiment ( 13 C-JRES). 13 C-JRES was chosen because of its ability to efficiently provide relative quantification in a study of the 13 C-enriched samples. Those steps are carried out automatically, and PyINETA keeps track of all the pipeline parameters and outputs, ensuring the transparency of annotation in metabolomics. Our evaluation of PyINETA using a model mouse study showed that PyINETA successfully integrated INADEQUATE and 13 C-JRES. The results showed that 13 C-labeled amino acids that were fed to mice were transferred to different tissues and were transformed to other metabolites. The distribution of those compounds was tissue-specific, showing enrichment of specific metabolites in the liver, spleen, pancreas, muscle, or lung. PyINETA is freely available on NMRbox.

Covering: 2010 to 2023Cyanobacterial natural products are a diverse group of molecules with promising biotechnological applications. This review examines the chemical diversity of 995 cyanobacterial metabolites reported from 2010 to 2023. A computational analysis using similarity networking was applied to visualize the chemical space and to compare the diversity of cyanobacterial metabolites among taxonomic orders and environmental sources. Key examples are highlighted, detailing their sources, biological activities, and discovery processes.

Cyanobacterial harmful algal blooms can pose risks to ecosystems and human health worldwide due to their capacity to produce natural toxins. The potential dangers associated with numerous metabolites produced by cyanobacteria remain unknown. Only select classes of cyanopeptides have been extensively studied with the aim of yielding substantial evidence regarding their toxicity, resulting in their inclusion in risk management and water quality regulations. Information about exposure concentrations, co-occurrence, and toxic impacts of several cyanopeptides remains largely unexplored. We used liquid chromatography-mass spectrometry (LC-MS)-based metabolomic methods associated with chemometric tools (NP Analyst and Data Fusion-based Discovery), as well as an acute toxicity essay, in an innovative approach to evaluate the association of spectral signatures and biological activity from natural cyanobacterial biomass collected in a eutrophic reservoir in southeastern Brazil. Four classes of cyanopeptides were revealed through metabolomics: microcystins, microginins, aeruginosins, and cyanopeptolins. The bioinformatics tools showed high bioactivity correlation scores for compounds of the cyanopeptolin class (0.54), in addition to microcystins (0.54-0.58). These results emphasize the pressing need for a comprehensive evaluation of the (eco)toxicological risks associated with different cyanopeptides, considering their potential for exposure. Our study also demonstrated that the combined use of LC-MS/MS-based metabolomics and chemometric techniques for ecotoxicological research can offer a time-efficient strategy for mapping compounds with potential toxicological risk. Environ Toxicol Chem 2024;43:2222-2231. © 2024 SETAC., (© 2024 SETAC.)

Parasitoids constantly evaluate their environment to optimise oviposition host utilisation based on their life history parameters and host characteristics, including density. Any factors impairing chemosensory perception, learning and memory of oviposition decisions negatively impact fitness. In the Anthropocene, stressors, for example, elevated temperatures, Wolbachia infection (likely modulated by temperature), pesticides, light pollution and water deficits in plants that provide resources for parasitoid hosts, impact parasitoid oviposition. Such physiological stressors often induce superparasitism since parasitoids are unable to remember prior oviposition on hosts or cause impaired offspring sex ratio. While the effect of these stressors on parasitoid oviposition has been examined individually, their combined effects remain unexplored. Since parasitoids are exposed to these stressors simultaneously, future work must examine their cumulative impact., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. One of the authors is a Guest Editor for Current Opinion in Insect Science and was not involved in the editorial review or the decision to publish this article., (Copyright © 2024 Elsevier Inc. All rights reserved.)

An essential adaptive strategy in insects is the evolution of olfactory receptors (ORs) to recognize important volatile environmental chemical cues. Our model species, Ceratosolen fusciceps, a specialist wasp pollinator of Ficus racemosa, likely possesses an OR repertoire that allows it to distinguish fig-specific volatiles in highly variable environments. Using a newly assembled genome-guided transcriptome, we annotated 63 ORs in the species and reconstructed the phylogeny of Ceratosolen ORs in conjunction with other hymenopteran species. Expression analysis showed that though ORs were mainly expressed in the female antennae, 20% were also expressed in nonantennal tissues such as the head, thorax, abdomen, legs, wings, and ovipositor. Specific upregulated expression was observed in OR30C in the head and OR60C in the wings. We identified OR expression from all major body parts of female C. fusciceps, suggesting novel roles of ORs throughout the body. Further examination of the OR expression of C. fusciceps in widely separated geographical locations, that is, South (urban) and Northeast (rural) India, revealed distinct OR expression levels in different locations. This discrepancy likely parallels the observed variation in fig volatiles between these regions and provides new insights into the evolution of insect ORs and their expression across geographical locations and tissues., (© 2024 Institute of Zoology, Chinese Academy of Sciences.)

Calystegines are potent glycosidase inhibitors with therapeutic potential and are constituents of food and feed with potential toxic effects. This study aims to target calystegines and other nitrogenous substances in food plants. Hydroalcoholic extracts from Solanum tuberosum, Ipomoea batatas, S. lycocarpum, and fruit from S. lycopersicum, S. aethiopicum, S. paniculatum, S. crinitum, and S. acanthodes were analyzed by liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) using an acidic HILIC column. The dereplication approach included data processing using MZMine2, FBMN-GNPS, and structure elucidation and interpretation of the organized data. The calystegines A 3 , A 5 , B 2 , and C 1 were identified, and several potential new calystegine analogues: three may correspond to new calystegines of the A-group, one glycosyl derivative of calystegine A 3 , and two glycosyl derivatives of the B-group. These findings help to direct the search for new calystegines. In addition, the dereplication approach enabled the annotation of 22 other nitrogen compounds., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Understanding the distribution of hundreds of thousands of plant metabolites across the plant kingdom presents a challenge. To address this, we curated publicly available LC-MS/MS data from 19,075 plant extracts and developed the plantMASST reference database encompassing 246 botanical families, 1,469 genera, and 2,793 species. This taxonomically focused database facilitates the exploration of plant-derived molecules using tandem mass spectrometry (MS/MS) spectra. This tool will aid in drug discovery, biosynthesis, (chemo)taxonomy, and the evolutionary ecology of herbivore interactions.

Mutualisms are consumer-resource interactions, in which goods and services are exchanged. Biological market theory states that exchanges should be regulated by both partners. However, most studies on mutualisms are one-sided, focusing on the control exercised by host organisms on their symbionts. In the brood-site pollination mutualism between fig trees and their symbiont wasp pollinators, galled flowers are development sites for pollinator larvae and are exchanged for pollination services. We determined if pollinator galls influenced resource allocation to fig inflorescences called syconia and considered feedbacks from the host tree. We experimentally produced syconia containing only seeds (S), only pollinator galls (G) or seeds and galls (SG) with varying number of introduced female pollinator wasps, i.e., foundress wasps. Biomass allocation to syconia was affected by foundress numbers and treatment groups; SG treatments received highest biomass allocation at low foundress numbers, and both G and SG treatments at high foundress numbers. Seeds are important determinants of allocation at low foundress numbers; galls are likely more influential at high foundress numbers. Most allocation in the G and SG treatment was to the syconium wall, likely as protection from parasitoids and temperature/humidity fluctuations. Dry mass of individual seeds and wasps (except at low foundress numbers) was unchanged between treatment groups, indicating seeds and wasps regulate resource flow into them, with lower flow into galls containing the smaller males compared to females commensurate with sexual dimorphism. We demonstrate the importance of considering the direct role of symbionts in accessing resources and controlling exchanges within mutualisms., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

In nature, the vast majority of sesquiterpenes are produced by type I mechanisms, and glycosylated sesquiterpenes are rare in actinobacteria. Streptomyces olindensis DAUFPE 5622 produces the sesquiterpenes olindenones A-G, a new class of rearranged drimane sesquiterpenes. Olindenones B-D are oxygenated derivatives of olindenone A, while olindenones E-G are analogs glycosylated with dideoxysugars. 13 C-isotope labeling studies demonstrated olindenone A biosynthesis occurs via the methylerythritol phosphate (MEP) pathway and suggested the rearrangement is only partially concerted. Based on the structures, one potential mechanism of olindenone A formation proceeds by cyclization of the linear terpenoid precursor, likely occurring via a terpene cyclase-mediated type II mechanism whereby the terminal alkene of the precursor is protonated, triggering carbocation-driven cyclization followed by rearrangement. Diphosphate hydrolysis may occur either before or after cyclization. Although a biosynthetic route is proposed, the terpene cyclase gene responsible for producing olindenones currently remains unidentified.

The well-known English naturalist John Ray wrote more than 200 years ago about the curious reaction of cats to a plant in the mint or Lamiaceae family, the catnip plant Nepeta cataria . Ray even wrote a short verse about the relationship between cats and catnip: 'If you set it the cats will eat it; If you sow it the cats can't know it' (Considine 2016). When leaves of this plant are bruised and release their volatiles, cats react by attempting to rub and roll over on the leaves, seeming to be in a state of ecstasy. The movements are stereotyped and usually culminate in the cats rubbing their faces on the plant, licking their fur, and rolling on the plant. Not only household felines but even lions tested by McElvain at the Wisconsin Zoo showed the same stereotyped reaction (McElvain et al. 1942). Samuel McElvain and Jerry Meinwald demonstrated that the active constituent of N. cataria was nepetalactone, an iridoid alkaloid (Tucker and Tucker 1988). Thomas Eisner (1964) suggested that nepetalactone and related compounds might be anti-herbivory compounds in plants since his experiments with several insect species suggested a strong aversive reaction to them. Eisner (1964) also noted that several insects produce the same or similar iridoid alkaloids and remarked on possible convergent evolution. Todd (1962) did a survey of cats in Boston and determined that the responsiveness to nepetalactone was inherited as autosomal dominant. Hart and Leedy (1985) determined that the feline reaction was through the olfactory pathway and not the vomeronasal pathway, unlike cat and lion pheromones, which activate the vomeronasal organ (VMO) and elicit the very characteristic and stereotyped 'flehmen' response, which consists of a wrinkled nose and a gaping mouth to ensure that the pheromone molecules enter theVMOwhose openings are in the mouth. The catnip response has certainly evoked much unconventional research.

Ever since language and script evolved, humans have documented their own lives, their business transactions, the lives of animals and of plants, and the movements of the stars. The earliest recorded diary was kept by Merer, who lived at the time of the construction of the Great Pyramid of Giza; Merer writes about the Tura limestone that he loaded on his boat to take down the Nile to the site of pyramid construction. This was nearly 4500 years ago. Before this, and since then, besides written documentation, oral traditions in the form of stories have served to provide a sense of the times, and have given us, our ancestors' descendants, the history of their experimentation with food, medicine, clothing and shelter.

Climate anxiety is as newly recognised a phenomenon as is the neologism solastalgia. The word solastalgia was coined by the Australian environmental philosopher Glenn Albrecht; it is a composite of the concepts of solace and desolation, and the pain ('algia') derived from the immediate loss of or assault to one's place of residence (Albrecht 2005). It is different from nostalgia, which is the remembrance of times past, and it specifically refers to the mental distress caused by climate change of anthropogenic origin (Albrecht et al. 2007): ''Solastalgia, as opposed to atavistic nostalgia, can also be future orientated, as those who suffer from it might actively seek to create new things or engage in collective action that provides solace and communion in any given environment. Solastalgia has no necessary connection to the past, it may seek its alleviation in a future that has to be designed and created'' (Albrecht 2005).

Chronic venous disease (CVD) significantly impacts global health, presenting a complex challenge in medical management. Despite its prevalence and the burden it places on healthcare systems, CVD remains underdiagnosed and undertreated. This review aims to provide a comprehensive analysis of the bioactive compounds in the Citrus genus, exploring their therapeutic potential in CVD treatment and addressing the gap in current treatment modalities. A narrative review methodology was adopted, focusing on the pharmacological effects of Citrus -derived bioactive compounds, including flavonoids and terpenes. Additionally, the review introduced the DBsimilarity method for analyzing the chemical space and structural similarities among Citrus compounds. The review highlights the Citrus genus as a rich source of pharmacologically active compounds, notably flavonoids and terpenes, which exhibit significant anti-inflammatory, antioxidant, and veno-protective properties. Some of these compounds have been integrated into existing therapies, underscoring their potential for CVD management. The DBsimilarity analysis further identified many clusters of compounds with more than 85% structural similarity. Citrus -derived bioactive compounds offer promising therapeutic potential for managing CVD, showcasing significant anti-inflammatory, antioxidant, and veno-protective effects. The need for further comparative studies, as well as safety and efficacy investigations specific to CVD treatment, is evident. This review underlines the importance of advancing our understanding of these natural compounds and encouraging the development of novel treatments and formulations for effective CVD management. The DBsimilarity method's introduction provides a novel approach to exploring the chemical diversity within the Citrus genus, opening new pathways for pharmacological research., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

Food is a serious business, for humans, for non-human animals, and for plants. Humans are the only animals that have monetised and trade food, although some spiders, crickets, and birds engage in nuptial gifts of food to facilitate mating. In crickets, males offer food produced from special glands to feed females; spider males themselves form the tasty morsel during the mating process, and birds offer favoured fruit or insects to females in courtship rituals. Plants make their own food, for which they need access to light.

Introduction: We developed Data Base similarity (DBsimilarity), a user-friendly tool designed to organize structure databases into similarity networks, with the goal of facilitating the visualization of information primarily for natural product chemists who may not have coding experience., Method: DBsimilarity, written in Jupyter Notebooks, converts Structure Data File (SDF) files into Comma-Separated Values (CSV) files, adds chemoinformatics data, constructs an MZMine custom database file and an NMRfilter candidate list of compounds for rapid dereplication of MS and 2D NMR data, calculates similarities between compounds, and constructs CSV files formatted into similarity networks for Cytoscape., Results: The Lotus database was used as a source for Ginkgo biloba compounds, and DBsimilarity was used to create similarity networks including NPClassifier classification to indicate biosynthesis pathways. Subsequently, a database of validated antibiotics from natural products was combined with the G. biloba compounds to identify promising compounds. The presence of 11 compounds in both datasets points to possible antibiotic properties of G. biloba, and 122 compounds similar to these known antibiotics were highlighted. Next, DBsimilarity was used to filter the NPAtlas database (selecting only those with MIBiG reference) to identify potential antibacterial compounds using the ChEMBL database as a reference. It was possible to promptly identify five compounds found in both databases and 167 others worthy of further investigation., Conclusion: Chemical and biological properties are determined by molecular structures. DBsimilarity enables the creation of interactive similarity networks using Cytoscape. It is also in line with a recent review that highlights poor biological plausibility and unrealistic chromatographic behaviors as significant sources of errors in compound identification., (© 2023 John Wiley & Sons Ltd.)

Introduction: Many secondary metabolites isolated from plants have been described in the literature owing to their important biological properties and possible pharmacological applications. However, the identification of compounds present in complex plant extracts has remained a great scientific challenge, is often laborious, and requires a long research time with high financial cost., Objectives: The aim of this study was to develop a method that allows the identification of secondary metabolites in plant extracts with a high degree of confidence in a short period of time., Material and Methods: In this study, an ethanolic extract of Coffea arabica leaves was used to validate the proposed method. Countercurrent chromatography was chosen as the initial step for extraction fractionation using gradient elution. Resulting fractions presented a variation of compounds concentrations, allowing for statistical total correlation spectroscopy (STOCSY) calculations between liquid chromatography coupled with high-resolution tandem mass spectrometry (LC-HRMS/MS) and NMR across fractions., Results: The proposed method allowed the identification of 57 compounds. Of the annotated compounds, 20 were previously described in the literature for the species and 37 were reported for the first time. Among the inedited compounds, we identified flavonoids, alkaloids, phenolic acids, coumarins, and terpenes., Conclusion: The proposed method presents itself as a valid alternative for the study of complex extracts in an effective, fast, and reliable way that can be reproduced in the study of other extracts., (© 2023 John Wiley & Sons Ltd.)

Introduction: Natural products and metabolomics are intrinsically linked through efforts to analyze complex mixtures for compound annotation. Although most studies that aim for compound identification in mixtures use MS as the main analysis technique, NMR has complementary advances that are worth exploring for enhanced structural confidence., Objective: This review aimed to showcase a portfolio of the main tools available for compound identification using NMR., Materials and Methods: COLMAR, SMART-NMR, MADByTE, and NMRfilter are presented using examples collected from real samples from the perspective of a natural product chemist. Data are also made available through Zenodo so that readers can test each case presented here., Conclusion: The acquisition of 1 H NMR, HSQC, TOCSY, HSQC-TOCSY, and HMBC data for all samples and fractions from a natural products study is strongly suggested. The same is valid for MS analysis to create a bridged analysis between both techniques in a complementary manner. The use of NOAH supersequences has also been suggested and demonstrated to save NMR time., (© 2023 John Wiley & Sons Ltd.)

Objective: To evaluate the association between environmental exposure to the following chemical substances: cadmium (Cd), lead (Pb), nickel (Ni), manganese (Mn), benzene (BZN), and toluene (TLN), and Period Circadian Regulator 3 ( PER3 ) gene variable number of tandem repeats (VNTR) polymorphisms, according to chronotype in a population living in a steel residue-contaminated area., Methods: This assessment comprises a study conducted from 2017 to 2019 with 159 participants who completed health, work, and Pittsburgh sleep scale questionnaires. Cd, Pb, Ni, Mn, BZN, and TLN concentrations in blood and urine were determined by Graphite Furnace Atomic Absorption Spectrometry (GFAAS) and Headspace Gas Chromatography (GC), and genotyping was carried out using Polymerase Chain Reaction (PCR)., Results: A total of 47% of the participants were afternoon chronotype, 42% were indifferent, and 11% were morning chronotype. Insomnia and excessive sleepiness were associated with the indifferent chronotype, while higher urinary manganese levels were associated with the morning chronotype (Kruskal-Wallis chi-square = 9.16; p < 0.01). In turn, the evening chronotype was associated with poorer sleep quality, higher lead levels in blood, and BZN and TLN levels in urine (χ 2 = 11.20; p < 0.01) in non-occupationally exposed individuals (χ 2 = 6.98; p < 0.01) as well as the highest BZN (χ 2 = 9.66; p < 0.01) and TLN (χ 2 = 5.71; p < 0.01) levels detected in residents from the influence zone 2 (far from the slag)., Conclusion: Mn, Pb, benzene, and toluene contaminants may have influenced the different chronotypes found in the steel residue-exposed population.

This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without performing structure elucidation. This can help to reduce the time in finding good structure candidates, as in most cases matching must be done by a human engineer, or at the very least a process for matching must be meaningfully interpreted by one. The method identified as suitable for classification is a convolutional neural network (CNN). Other methods, including clustering and image registration, have not been found to be suitable for the task in a comparative analysis. The result shows that deep learning can offer solutions to spectral interpretation problems., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Confidently, nuclear magnetic resonance (NMR) is the most informative technique in analytical chemistry and its use as an analytical platform in metabolomics is well proven. This chapter aims to present NMR as a viable tool for microbial metabolomics discussing its fundamental aspects and applications in metabolomics using some chosen examples., (© 2023. The Author(s), under exclusive license to Springer Nature Switzerland AG.)

The 1920s mark the rise of robots in the human lexicon. Karel Capek, a Czech playwright, wrote R. U. R. , which stands for Rossumovi Univerzalnı Roboti or Rossum's Universal Robots . The word for worker or labourer in Czech is robota ; Karel was given the idea for this word by his artist brother Josef, and the word robot for a humanmanufactured humanoid entity was born in 1920. November 30, 2022, just over a century later, was when ChatGPT (Chat Generative Pre-trained Transformer), a chat robot, chatter bot or advanced chatbot, was made available by the company OpenAI for free download.

Introduction: Data Fusion-based Discovery (DAFdiscovery) is a pipeline designed to help users combine mass spectrometry (MS), nuclear magnetic resonance (NMR), and bioactivity data in a notebook-based application to accelerate annotation and discovery of bioactive compounds. It applies Statistical Total Correlation Spectroscopy (STOCSY) and Statistical HeteroSpectroscopy (SHY) calculation in their data using an easy-to-follow Jupyter Notebook., Method: Different case studies are presented for benchmarking, and the resultant outputs are shown to aid natural products identification and discovery. The goal is to encourage users to acquire MS and NMR data from their samples (in replicated samples and fractions when available) and to explore their variance to highlight MS features, NMR peaks, and bioactivity that might be correlated to accelerated bioactive compound discovery or for annotation-identification studies., Results: Different applications were demonstrated using data from different research groups, and it was shown that DAFdiscovery reproduced their findings using a more straightforward method., Conclusion: DAFdiscovery has proven to be a simple-to-use method for different situations where data from different sources are required to be analyzed together., (© 2022 John Wiley & Sons Ltd.)

Humans communicate aggression through words, gestures, guns, bombs, and missiles. Guns, bombs, and missiles are left out of expressions of affection, unless they are meant to impress a loved one or affirm a beloved ideology. Many organisms other than humans use gestures although they may not have words, and the vast majority of organisms also use the language of chemistry in offence and defence.

Genetic polymorphisms in the matrix metalloproteinases ( MMPs ) family genes may be associated with cadmium (Cd) levels and its adverse effects. This study investigated the impact of MMP-2 and MMP-9 polymorphisms on Cd levels in 238 residents of a condominium in Rio de Janeiro, Brazil, built over an industrial steel slag waste. Polymorphisms were genotyped using TaqMan validated assays, and the Cd levels were measured in blood (BCd) and urine (UCd) samples by atomic absorption spectrometry. Associations were evaluated by linear correlation coefficients and multiple logistic regression, using odds ratios (OR) and 95% confidence intervals (CI). Mean age was 50 ± 15 years; 58% were female, 69% non-smokers. Mean concentrations for BCd and UCd were 0.70 ± 0.2 μg L -1 and 0.56 ± 0.55 μg L -1 , respectively. Smoking status was associated with BCd ≥ 0.70 μg L -1 (OR = 2.9; 95% CI = 1.6-5.9). MMP-9 rs17576 A > G was associated with BCd ≥ 0.70 μg L -1 (OR = 2.11; 95% CI = 1.10-4.05) and UCd ≥ 0.56 μg L -1 (OR = 3.38; 95% CI = 1.82-7.65). Knowing possible individual predisposing factors is essential to understand Cd toxicity, and to improve the monitoring of high-risk populations.

Untargeted metabolomics studies are unbiased but identifying the same feature across studies is complicated by environmental variation, batch effects, and instrument variability. Ideally, several studies that assay the same set of metabolic features would be used to select recurring features to pursue for identification. Here, we developed an anchored experimental design. This generalizable approach enabled us to integrate three genetic studies consisting of 14 test strains of Caenorhabditis elegans prior to the compound identification process . An anchor strain, PD1074, was included in every sample collection, resulting in a large set of biological replicates of a genetically identical strain that anchored each study. This enables us to estimate treatment effects within each batch and apply straightforward meta-analytic approaches to combine treatment effects across batches without the need for estimation of batch effects and complex normalization strategies. We collected 104 test samples for three genetic studies across six batches to produce five analytical datasets from two complementary technologies commonly used in untargeted metabolomics. Here, we use the model system C. elegans to demonstrate that an augmented design combined with experimental blocks and other metabolomic QC approaches can be used to anchor studies and enable comparisons of stable spectral features across time without the need for compound identification. This approach is generalizable to systems where the same genotype can be assayed in multiple environments and provides biologically relevant features for downstream compound identification efforts. All methods are included in the newest release of the publicly available SECIMTools based on the open-source Galaxy platform., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Shaver, Garcia, Gouveia, Morse, Liu, Asef, Borges, Leach, Andersen, Amster, Fernández, Edison and McIntyre.)

We experimentally demonstrate the use of optical frequency combs (OFCs), generated by a photonic integrated circuit (PIC), in a flexible optical distribution network based on fiber-optics and free-space optics (FSOs) links, aimed at the fifth generation of mobile network (5G) Xhauls. The Indium Phosphide (InP) monolithically integrated OFC is based on cascaded optical modulators and is broadly tunable in terms of operating wavelength and frequency spacing. Particularly, our approach relies on applying the PIC in a centralized radio access network (C-RAN) architecture, with the purpose of optically generating two low-phase noise mm-waves signals for simultaneously enabling a 12.5-km of single-mode fiber (SMF) fronthaul and a 12.5-km SMF midhaul, followed by a 10-m long FSO fronthaul link. Moreover, the demonstrator contemplates two 10-m reach 5G wireless access networks operating in the 26 GHz band, i.e. over the frequency range 2 (FR2) from the 5G NR standard. The proposed integrated OFC-based 5G system performance is in accordance to the 3rd Generation Partnership Project (3GPP) Release 15 requirements, achieving a total wireless throughput of 900 Mbit/s., (© 2022. The Author(s).)

Syzygium malaccense (L.) Merr. & L.M. Perry is a native tree to Malaysia, but also occurs in other tropical regions of the world, including Brazil. The increasing interest in the consumption of its leaves motivated the investigation of compounds of the plant. Metabolite profiling of S. malaccense leaves was achieved by high-speed countercurrent chromatography (HSCCC) fractionation coupled off-line to electrospray mass-spectrometry (ESI-MS) detection and nuclear magnetic resonance (NMR) analysis. The ethanolic leaf extract was submitted to HSCCC using a three-phase solvent system (TPSS) composed by n-hexane - ethyl acetate - acetonitrile - H 2 O (2:1:1:1, v/v). The stepwise gradient elution was employed due to the extract's chemical complexity. HSCCC fractions were further analyzed by ESI-MS/MS using a flow injection experiment and by NMR acquiring 1 H, HSQC and HMBC spectra. MS based dereplication was achieved by comparing acquired data to those available in public and commercial databases. Results were also correlated to previously isolated compounds described for the Syzygium genus. This process led to the annotation of 90 compounds. The NMR data provided structural confirmation and substitution patterns for some of them. Extract chemical composition is characterized by having flavonoids, benzoic acids, hydroxycinnamic acids, quinic acids, hydrolizable tannins, fatty acids, anacardic acids and others primary metabolites. Most of these compounds were described for the first time in the plant. This approach greatly facilitates phytochemical analysis and could be applied to improve metabolite discovery in other studies., Competing Interests: Declaration of Competing Interest There are no conflicts of interest to declare., (Copyright © 2022 Elsevier B.V. All rights reserved.)

Introduction: In this era of 'omics' technology in natural products studies, the complementary aspects of mass spectrometry (MS)- and nuclear magnetic resonance (NMR)-based techniques must be taken into consideration. The advantages of using both analytical platforms are reflected in a higher confidence of results especially when using replicated samples where correlation approaches can be used to statistically link results from MS to NMR., Objectives: Demonstrate the use of Statistical Total Correlation (STOCSY) for linking results from MS and NMR data to reach higher confidence in compound identification., Methodology: Essential oil samples of Melaleuca alternifolia and M. rhaphiophylla (Myrtaceae) were used as test objects. Aliquots of 10 samples were collected for GC-MS and NMR data acquisition [proton ( 1 H)-NMR, and carbon-13 ( 13 C)-NMR as well as two-dimensional (2D) heteronuclear single quantum correlation (HSQC), heteronuclear multiple-bond correlation (HMBC), and HSQC-total correlated spectroscopy (TOCSY) NMR]. The processed data was imported to Matlab where STOCSY was applied., Results: STOCSY calculations led to the confirmation of the four main constituents of the sample-set. The identification of each was accomplished using; MS spectra, retention time comparison, 13 C-NMR data, and scalar correlations of the 2D NMR spectra., Conclusion: This study provides a pipeline for high confidence in compound identification using a set of essential oils samples as test objects for demonstration., (© 2022 John Wiley & Sons, Ltd.)

Medical assistance to stroke patients must start as early as possible; however, several changes have impacted healthcare services during the Covid-19 pandemic. This research aimed to identify the stroke onset-to-door time during the Covid-19 pandemic considering the different paths a patient can take until receiving specialized care. It is a retrospective study based on process mining (PM) techniques applied to 221 electronic healthcare records of stroke patients during the pandemic. The results are two process models representing the patient's path and performance, from the onset of the first symptoms to admission to specialized care. PM techniques have discovered the patient journey in providing fast stroke assistance.

Currently available anti-viral drugs may be useful in reducing the viral load but are not providing the necessary physiological effects to reduce the SARS-CoV-2 complications efficiently. Treatments that provide better clinical outcomes are urgently needed. Vitamin C (ascorbic acid, AA) is an essential nutrient with many biological roles that have been proven to play an important part in immune function; it serves as an antioxidant, an anti-viral, and exerts anti-thrombotic effects among many other physiological benefits. Research has proven that AA at pharmacological doses can be beneficial to patients with acute respiratory distress syndrome (ARDS) and other respiratory illnesses, including sepsis. In addition, High-Dose Intravenous Vitamin C (HDIVC) has proven to be effective in patients with different viral diseases, such as influenza, chikungunya, Zika, and dengue. Moreover, HDIVC has been demonstrated to be very safe. Regarding COVID-19, vitamin C can suppress the cytokine storm, reduce thrombotic complications, and diminish alveolar and vascular damage, among other benefits. Due to these reasons, the use of HDIVC should be seriously considered in complicated COVID-19 patients. In this article, we will emphasize vitamin C's multiple roles in the most prominent pathophysiological processes presented by the COVID-19 disease.

Gasoline is a complex mixture of substances, including aromatic hydrocarbons such as benzene, toluene, ethylbenzene, and xylenes (BTEX). These compounds are emitted into the air, with the special relevance of benzene since it is provenly carcinogenic. The study aimed to assess BTEX concentrations in filling stations in the city of Rio de Janeiro, Brazil, and to calculate the cancer risk associated with such exposures. Two types of sampling were performed (stationary and mobile), adapted from methodology n. 1,501 (U.S. National Institute for Occupational Safety and Health) for aromatic hydrocarbons, in six filling stations in the West Zone of Rio de Janeiro. Stationary sampling was done near the fuel pumps, while mobile sampling was done in the breathing zone of the workers (station attendants) as they moved around the station. The samples were analyzed with gas chromatography flame ionization detector. The sampling results were used to calculate the health risk, using the indicators Hazard quotient (HQ) and Cancer risk (CR) to assess the possible non-carcinogenic and carcinogenic effects, respectively, in filling station workers. Environmental concentrations for the most of the BTEX compounds were below the recommended limits, except for benzene, a carcinogenic compound, which displayed concentrations far above the limits, leading to high cancer risk values. The results showed that there are health risks for filling station attendants, especially the risk of developing cancer from excessive exposure to benzene.

Beneficial microorganisms for corals (BMCs) ameliorate environmental stress, but whether they can prevent mortality and the underlying host response mechanisms remains elusive. Here, we conducted omics analyses on the coral Mussismilia hispida exposed to bleaching conditions in a long-term mesocosm experiment and inoculated with a selected BMC consortium or a saline solution placebo. All corals were affected by heat stress, but the observed "post-heat stress disorder" was mitigated by BMCs, signified by patterns of dimethylsulfoniopropionate degradation, lipid maintenance, and coral host transcriptional reprogramming of cellular restructuration, repair, stress protection, and immune genes, concomitant with a 40% survival rate increase and stable photosynthetic performance by the endosymbiotic algae. This study provides insights into the responses that underlie probiotic host manipulation. We demonstrate that BMCs trigger a dynamic microbiome restructuring process that instigates genetic and metabolic alterations in the coral host that eventually mitigate coral bleaching and mortality., (Copyright © 2021 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).)

Background: The influence of changes in body composition on swallowing in patients with Amyotrophic Lateral Sclerosis (ALS) is unknown. Understanding the interrelation between body compartments and dysphagia may establish specific treatments related to both nutritional aspects as to myofunctional ones designed to delay swallowing loss., Aim: The aim of the study was to evaluate the relationship between body composition and dysphagia during the course of the disease., Methods: The protocol of this study included assessments carried out quarterly for one year and included: analysis of body composition by multi-frequency segmental bioimpedance, nutritional diagnosis, maximum strength test of the tongue and lips, analysis of swallowing using the Functional Oral Intake Score (FOIS) and Swallowing Rating Scale of the American Speech-Language-Hearing Association (ASHA), speech intelligibility and analysis of disease severity. To measure the degree of relationship between quantitative variables, Spearman's correlation was used., Results: Thirty-four patients were evaluated, 28 Spinal Group and 6 Bulbar Group. The results did not show any significant differences in the analysis of body composition between the groups. Positive associations were found between body compartments and swallowing analysis. The phase angle showed a strong correlation between the FOIS scales (r = 0.74, p < 0.01), ASHA (r = 0.77, p < 0.01) and tongue (r = 0.66, p < 0.01)., Conclusions: Changes in body compartments were related to swallowing functionality and speech intelligibility in ALS patients, emphasizing the importance of analyzing body compartments for decision making by the interdisciplinary team. Although these preliminary data were collected in a small sample size, they serve to motivate future studies in this area.

In the present study, sea urchin Sterechinus neumayeri tissues were used for the passive biomonitoring of toxic and trace elements at the Comandante Ferraz Station, Antarctica and compared to a pristine region (Botany). As, Ba, Br, Ca, Co, Cr, Fe, K, Na, Rb, Sc, Se and Zn concentrations were determined by instrumental neutron activation analysis (INAA), while toxic metals (Cd, Hg, Ni and Pb), and Cu were determined by atomic absorption spectrometry (GF-AAS). The findings were compared to other organisms commonly applied for biomonitoring purposes and to the sediment concentrations of each sampling region. Urchins from the Ferraz Station area presented higher Br, Co, Cr, Cs, K, Se and Zn levels than the pristine location. The results obtained herein suggest S. neumayeri can be applied to the biomonitoring of Cr and Zn. The present study also contributes to knowledge of the mineral composition of the sea urchin S. neumayeri., (© 2021. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Generating properly differentiated embryonic structures in vitro from pluripotent stem cells remains a challenge. Here we show that instruction of aggregates of mouse embryonic stem cells with an experimentally engineered morphogen signalling centre, that functions as an organizer, results in the development of embryo-like entities (embryoids). In situ hybridization, immunolabelling, cell tracking and transcriptomic analyses show that these embryoids form the three germ layers through a gastrulation process and that they exhibit a wide range of developmental structures, highly similar to neurula-stage mouse embryos. Embryoids are organized around an axial chordamesoderm, with a dorsal neural plate that displays histological properties similar to the murine embryo neuroepithelium and that folds into a neural tube patterned antero-posteriorly from the posterior midbrain to the tip of the tail. Lateral to the chordamesoderm, embryoids display somitic and intermediate mesoderm, with beating cardiac tissue anteriorly and formation of a vasculature network. Ventrally, embryoids differentiate a primitive gut tube, which is patterned both antero-posteriorly and dorso-ventrally. Altogether, embryoids provide an in vitro model of mammalian embryo that displays extensive development of germ layer derivatives and that promises to be a powerful tool for in vitro studies and disease modelling.

A primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small molecules in complex samples are not readily identifiable due to the immense structural and chemical diversity present within the metabolome. Current gold-standard identification methods rely on reference libraries built using authentic chemical materials ("standards"), which are not available for most molecules. Computational quantum chemistry methods, which can be used to calculate chemical properties that are then measured by analytical platforms, offer an alternative route for building reference libraries, i.e. , in silico libraries for "standards-free" identification. In this review, we cover the major roadblocks currently facing metabolomics and discuss applications where quantum chemistry calculations offer a solution. Several successful examples for nuclear magnetic resonance spectroscopy, ion mobility spectrometry, infrared spectroscopy, and mass spectrometry methods are reviewed. Finally, we consider current best practices, sources of error, and provide an outlook for quantum chemistry calculations in metabolomics studies. We expect this review will inspire researchers in the field of small-molecule identification to accelerate adoption of in silico methods for generation of reference libraries and to add quantum chemistry calculations as another tool at their disposal to characterize complex samples.

Hitchhikers (phoretic organisms) identify their vehicles using species-specific visual, chemical and vibrational cues. However, what factors influence their choice between vehicles of the same species has rarely been investigated. Hitchhikers must not only avoid overcrowded vehicles but may also need to travel with conspecifics to ensure mates at their destination. Hence, a trade-off between overcrowding and presence of conspecifics likely determines the choice of a vehicle especially when destination sites are distant, ephemeral and unique. Here, we investigate whether a trade-off between the presence of conspecifics versus overcrowding by conspecifics or heterospecifics on a vehicle affects hitchhiker choice. We also investigate the sensory modality responsible for this choice. We experimentally examine these questions using a phoretic nematode community (containing plant- and animal-parasitic taxa) obligately associated with a brood-site pollination mutualism. In this model system, nematodes co-travel with conspecifics and heterospecifics on pollinators as vehicles, between ephemeral plant brood sites to complete their developmental life cycle. In this system, hitchhiker overcrowding has proven negative impacts on vehicle and plant fitness. We expected nematodes to respond to conspecifics and heterospecific density on offered vehicles when making their choice. We found that animal-parasitic nematodes preferred vehicles containing some conspecifics within a certain density range. However, plant-parasitic nematodes preferentially boarded vehicles that were devoid of conspecifics or had few conspecifics. Plant parasites that preferred empty vehicles likely hitchhiked in pairs. Both nematode types employed volatile cues to discriminate between vehicles with different conspecific nematode densities. Our results suggest that vehicle overcrowding by conspecifics, most likely, guaranteed access to mates at the destination determined hitchhiker choice. Surprisingly, and contrary to our expectations, plant- and animal-parasitic nematodes did not respond to heterospecific crowding on vehicles and did not discriminate between vehicles with different heterospecific nematode densities. The reason for this lack of response to heterospecific presence is unknown. This study not only shows that phoretic organisms use different strategies while choosing a vehicle but also confirms that density-dependent effects can ensure the stability and persistence of phoretic interactions in a mutualism by balancing overcrowding against reproductive assurance., (© 2020 British Ecological Society.)

Metacommunity membership is influenced by habitat availability and trophic requirements. However, for multitrophic horizontally transmitted symbiont communities that are closely associated with hosts, symbiont-host interactions may affect membership criteria in novel ways. For example, failure of beneficial services from symbionts could influence the host, and in turn, the entire community. Understanding such host-symbiont feedback effects on symbiont community membership, symbiont community structure, and function is important for understanding if host-symbiont communities are fundamentally different from more traditional ecological communities. We investigate the membership criteria for a multitrophic insect symbiont community that colonizes host inflorescences at specific developmental stages termed colonization windows. The inflorescences serve as microcosm habitats. Symbionts exhibit a range of interactions from mutualism to parasitism. Hosts exhibit feedback by aborting inflorescences not pollinated by mutualistic symbionts. Habitats are consequently lost for all other symbiont species in such host-derived organs whose development is mutualist-dependent. Using empirical measurements to characterize inflorescence development, we simulate symbiont dispersal colonization across hosts. We vary host densities and lengths of symbiont colonization windows, and track the persistence of each symbiont species in the metacommunity based on its trophic requirements and resource availability within the microcosm. Since the persistence of the microcosm habitat is dictated by pollination performed by the mutualist, the mutualist fared better than all other symbionts. The length of symbiont colonization windows was positively related with colonization success and symbiont persistence. The cumulative length of the colonization windows of prey dictated predator success; diet breadth or prey colonization success did not influence predator persistence. Predators also had a greater host-plant density requirement than prey for persistence in the community. These results offer valuable insights into host densities required for maintaining symbionts, and have implications for multitrophic symbiont community stability. Special constraints can govern symbiont community membership, function and structure and symbiont persistence when host-symbiont feedback impacts host microcosm development., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Ltd. All rights reserved.)

Hitchhikers (phoretic organisms) need vehicles to disperse out of unsuitable habitats. Therefore, finding vehicles with the right functional attributes is essential for phoretic organisms. To locate these vehicles, phoretic organisms employ cues within modalities, ranging from visual to chemical senses. However, how hitchhikers discriminate between individual vehicles has rarely been investigated. Using a phoretic nematode community associated with an obligate fig-fig wasp pollination mutualism, we had earlier established that hitchhiking nematodes make decisions based on vehicle species identity and number of conspecific hitchhikers already present on the vehicle. Here we investigate if hitchhikers can differentiate between physiological states of vehicles. We asked whether phoretic nematodes choose between live or dead vehicles present in a chemically crowded environment and we investigated the basis for any discrimination. We conducted two-choice and single-choice behavioral assays using single nematodes and found that plant- and animal-parasitic nematodes preferred live over dead vehicles and used volatiles as a sensory cue to make this decision. However, in single-choice assays, animal-parasitic nematodes were also attracted towards naturally dead or freeze-killed wasps. The volatile profile of the wasps was dominated by terpenes and spiroketals. We examined the volatile blend emitted by the different wasp physiological states and determined a set of volatiles that the phoretic nematodes might use to discriminate between these states which is likely coupled with respired CO 2 . We determined that CO 2 levels emitted by single wasps are sufficient to attract nematodes, demonstrating the high sensitivity of nematodes to this metabolic product.

Differences in how individuals cope with stressful conditions (e.g. novel/unfamiliar environment, social isolation and increases in human contact) can explain the variability in data collection from nutrient digestibility trials. We used the collared peccary (Pecari tajacu), which is under process of domestication and shows high individual behavioral distinctiveness in reactions toward humans, to test the hypothesis that behavioral differences play a role in nutrient digestibility. We assessed the individual behavioral traits of 24 adult male collared peccaries using both the 'behavioral coding' and the 'subjective ratings' approaches. For the behavioral coding assessment, we recorded the hourly frequency of behaviors potentially indicative of stress during the 30-day habituation period to the experimental housing conditions. The subjective ratings were performed based on the individuals' reactions to three short-term challenge tests (novel environment, novel object and threat from a capture net) over a period of 56 days. During the last 26 days, the collared peccaries were fed diets either high (n = 12) or low (n = 12) in dietary fiber levels, and we determined the total tract apparent digestibility of nutrients. The individual subjective ratings showed consistency in the correlated measures of 'relaxedness', 'quietness' and 'satisfaction' across the three challenge tests, which were combined to produce z score ratings of one derived variable ('calmness'). Individual frequency of BPIS/h and calmness scores were negatively correlated and both predicted the total tract digestibility of acid detergent fiber (ADF), which ranged from 0.41 to 0.79. The greater the calmness z scores (i.e. calmer individuals), the greater the total tract digestibility of ADF. In contrast, the higher the frequency of BPIS/h, the lower the total tract digestibility of ADF. Therefore, our results provide evidence that by selecting calmer collared peccaries, there will be an increase in their capacity to digest dietary fiber.