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Brood is critically important in social insect colonies. It carries the colony’s fitness through delivering future reproductive adults as well as workers that will increase the colony’s workforce. Adoption of non-nestmate brood can increase the colony workforce but entails the risk of rearing unrelated sexuals or social parasites. Thus, theory would predict that ant workers will evolve the ability to discriminate between nestmate and alien brood using the chemical cues displayed at the brood’s surface. This appears especially true for eggs and first instar (L1) larvae, which require more resources before becoming adult workers compared to older brood. However, the chemical signature of ant early brood stages and its recognition by workers remains understudied. To fill this gap, we investigated the chemical basis of early brood nestmate and cross-species recognition in six ant species. We also tested the discrimination behaviour of workers in brood retrieval trials. We observed species-level cues and discrimination against hetero-specific brood. We also found that eggs and most L1 larvae displayed a colony signature. However, only some species discriminated against non-nestmate early brood. Interestingly, these species belong to genera subject to brood parasitism. We hypothesize that non-nestmate brood discrimination could arise from species adaptations against brood parasitism.

Cordyceps sinensis is a widely used and highly valuable traditional Chinese medicine. Several dipeptides have been detected in C. sinensis, but current scientific knowledge of its chemical makeup remains limited. In this study, an improved approach that integrates offline two-dimensional liquid chromatography (2D LC) separation, precursor ion list, library screening, and diagnostic ion filtering was established to systematically screen and characterize dipeptides in C. sinensis. Offline 2D LC integrating hydrophilic interaction liquid chromatography and reverse phase separations were established to eliminate interference and identify the target dipeptides. A library containing the potential 400 dipeptides was created, and a precursor ion list with all theoretical precursor ions was adopted to trigger the MS/MS scan with high sensitivity. To identify dipeptides, the type and connection sequence of amino acids were determined according to the product ions. Ile and Leu residues were differentiated for the first time according to the characteristic ion at m/z 69.07. Ultimately, 170 dipeptides were identified or tentatively characterized from C. sinensis, and most are reported for the first time in this species herein. In addition, the identified dipeptides were also applied for discrimination among the three Cordyceps species, and 11 markers were identified. The obtained results provide a deeper understanding of the chemical basis of C. sinensis.

This review concerns the appropriate study of X-ray Photo-electron Spectroscopy to analyze oxidation states in the herbo-mineral drugs. It describes multivalent forms of silver and silver based drugs. Silver exhibits multivalent forms with various phases like AgO, Ag2O and Ag2O3 etc. Silver Bhasma is one of the potent Ayurvedic drug from herbo-metallic combinations. This traditional preparation is used for treating various ailments such as disorders related to eye and nerve, brain functioning and tuberculosis etc. Mixture of silver metal and herbal ingredients passes through Bhasmikarana method and then gets converted into organo-metallic complex i.e. silver Bhasma. The preparation method of Bhasmas aims at removing injurious substances which are foreign to the body from metals. The process of Bhasmikarana transferred the material from its inorganic state to the organic; therefore the assimilation of the substances for their therapeutic use will be easier in the human body. Silver Bhasma plays an essential role in Ayurvedic therapeutics due to its versatile qualities. Therefore, if a Bhasma is to be considered as a standard one, X-ray photoelectron spectroscopy should be one of the essential methods. Scanning electron microscope (SEM) technique was used to detect morphology of silver based Bhasmas and Energy dispersive X-ray spectroscopy (EDAX) detected elemental analysis. X-ray photoelectron spectroscopy is the useful platform to detect important chemical constituents as per their required oxidation states which are essential part in therapeutic use.

Abstract On the basis of biomimetic, phylometabolic, and thermodynamic analysis of modern CO2 assimilation pathways, a paleophenotypic reconstruction of ancient autotrophic metabolism systems was carried out. As a chemical basis for CO2 fixation paleometabolism, metabolic networks capable of self-reproduction and evolution are considered, and the reversibility of the transformation reactions of its intermediates is the most important factor in self-development of this network. The substances of the C–H–O system, paragenetically associated with hydrocarbons, create a phase space, which is a set of universal intermediates of the autotrophic paleometabolism chemical network. The concept of two strategies for the origin and development of autotrophic carbon fixation paleometabolism in the oxidized (CO2) and reduced (CH4) redox regimes of degassing of the ancient Earth is proposed. It was shown that P, T, and the redox conditions of hydrothermal systems of the early Archean were favorable for the development of primary methanotrophic metabolism.

Two Ficus species that are commonly used in Sudanese Traditional Medicine for the management of various ailments were screened for their phytochemical groups using chemical reagent and Thin Layer Chromatography. Qualitative phytochemical tests were used to detect the presence of flavonoids, saponins, tannins, alkaloids, phenolic compounds and anthraquinones. Six compounds from F. benegalensis and seven from F. sycomorus quenching were reported from the various parts of these two plants. However , more number of compounds were found in the leaves. The data generated from this study have provided the chemical basis for wide use of F. sycomorus as therapeutic agent for treating various ailments. However, there is need to further carry out advanced hyphenated spectroscopic studies in order to elucidate the structure of these compounds. Furthermore, this data may be handy in probing of biochemistry of this plant in the future.

With the appearance of age-related changes, accompanied by sagging cheeks, the appearance of skin creases and folds in particularly vulnerable areas and deterioration of the contours of the face, indications for thread lifting also arise. It is possible to quickly and effectively correct the face, seal the skin , by stimulating the production of collagen and elastin, as well as performing a lift.

We report here a fragment screen directed toward the c-MET kinase from which we discovered a series of inhibitors able to bind to a rare conformation of the protein in which the P-loop adopts a collapsed, or folded, arrangement. Preliminary SAR exploration led to an inhibitor (7) with nanomolar biochemical activity against c-MET and promising cell activity and kinase selectivity. These findings increase our structural understanding of the folded P-loop conformation of c-MET and provide a sound structural and chemical basis for further investigation of this underexplored yet potentially therapeutically exploitable conformational state.

This study presents literature data over the past few years on markers of acute myocardial damage after radiofrequency ablation. Information on markers such as troponin I and T, creatine phosphokinase and its fractions, CRP and interleukins and myoglobin is presented in detail. For each potential myocardial damage indicator, data related to their expression site, chemical basis of each marker and correlation between the degree of damage caused by radiofrequency exposure and the levels of various biomarkers of myocardial damage are provided.Received 12 November 2019. Revised 26 February 2020. Accepted 27 February 2020.Funding: The study did not have sponsorship.Conflict of interest: Authors declare no conflict of interest.Author contributionsConception and study design: O.L. Zajfrid, R.B. Tatarsky, E.S. VasichkinaDrafting the article: O.L. Zajfrid, K.A. Chueva, A.V. Mikhailov Critical revision of the article: O.L. Zajfrid, R.B. Tatarsky, E.S. Vasichkina, I.L. Nikitina, D.S. LebedevFinal approval of the version to be published: O.L. Zajfrid, K.A. Chueva, E.S. Vasichkina, A.V. Mikhailov, D.S. Lebedev, I.L. Nikitina, R.B. Tatarsky

Huang-Lian Jie-Du decoction (HLJDD), a famous traditional Chinese prescription constituted by Rhizoma Coptidis, Radix Scutellariae, Cortex Phellodendri and Fructus Gradeniae, has notable characteristics of dissipating heat and detoxification, interfering with tumors, hepatic diseases, metabolic disorders, inflammatory or allergic processes, cerebral diseases and microbial infections. Based on the wide clinical applications, accumulating investigations about HLJDD focused on several aspects: (1) chemical analysis to explore the underlying substrates responsible for the therapeutic effects; (2) further determination of pharmacological actions and the possible mechanisms of the whole prescription and of those representative ingredients to provide scientific evidence for traditional clinical applications and to demonstrate the intriguing molecular targets for specific pathological processes; (3) pharmacokinetic feature studies of single or all components of HLJDD to reveal the chemical basis and synergistic actions contributing to the pharmacological and clinically therapeutic effects. In this review, we summarized the main achievements of phytochemical, pharmacological and pharmacokinetic profiles of HLJDD and its herbal or pharmacologically active chemicals, as well as our understanding which further reveals the significance of HLJDD clinically.

Background Honey has been widely used in medicine plants processing since ancient times. Honey-frying of herbal medicine is a well-known treatment in Chinese medicine. It has been reported that honey-frying can improve the immunomodulatory efficacy of licorice. However, it is still unknown why honey-frying improves the immunomodulatory activity of licorice. And our previous research demonstrated that honey has natural deep eutectic solvent (NADES) characteristics. NADES is a kind of solvent with broad polarity range and has attracted extensive attention of scholars in different fields. In the present study, we investigated chemical basis underline the possible potentiation of honey-frying on licorice to elucidate its chemical mechanism. Methods Firstly, immunological experiments were conducted to investigate whether the honey-processing could enhance the immunomodulatory efficacy of licorice. Then, the synergistic mechanism of honey-processed licorice was explored based on cell biological activity test, chemical composition test, bioavailability test, and Fourier transform-infrared (FT-IR) spectra. Results Pharmacological experiment verified that honey-processing enhanced the immunomodulatory efficacy of licorice. Moreover, honey increased the total flavonoid and polysaccharide contents in licorice decoction, improved the thermal stability and oral bioavailability of certain pharmacologically active constituents, and augmented their overall immunostimulatory functions. Similar effects of honey were also observed with NADES. The above effects are due to multiple molecular interactions between active compounds and sugar molecules of NADES. Conclusion These findings indicate that the biological activities of medicinal plants might be fortified by NADES/honey in the processing of the plant material. At the meantime, these findings provide theoretical and empirical basis for potential novel applications of honey or other NADESs at augmenting the health-promoting effects of medicinal plants.

Rubus chingii var. suavissimus (S. K. Lee) L. T. Lu (RS)—a sweet plant also known as Tiancha distributed in the south of China where it is used as a beverage—recently gained extensive attention as adjuvant therapy of diabetes and hypertension. Although pharmacological studies indicate that RS has beneficial effects in regulating lipid metabolism disorder characteristics, the active chemicals responsible for this effect remains unclear. The present study aims to predict the effective substances of RS on regulating lipid metabolism disorder through the analysis of the chemical profile of RS, the absorbed prototype components in rat plasma, and network pharmacology. Also, a UPLC method able to quantify the screened potential effective chemicals of RS products was established. First, a total of 69 components—including diterpene, triterpenoids, flavonoids, polyphenols, and lignans—were systematically characterized in RS. Of those, 50 compounds were detected in the plasma of rats administered with RS extract. Through network pharmacology, 9 potential effective components, 71 target genes, and 20 pathways were predicted to be involved in RS-mediated regulation of lipid metabolism disorder. The quantitative analysis suggested that the contents of potential effective components varied among samples from different marketplaces. In conclusion, the presented results provide a chemical basis for further research of Rubus chingii var. suavissimus.

Inspired by the allelopathetic effects of Xanthium orientale subsp. italicum (Moretti) Greuter, bioassay-guided isolation was employed to identify its antitumor constituents and clarify the chemical basis of its multitarget activity. Among four fractions of X.orientale extraction, TCM-fr and PE-fr were discovered to exhibit significant cytotoxicity aganist HepG two and A549 cells, which were further isolated by chromatographic methods to yield 16 compounds, including six active ones: xanthatin (1), xanthinosin (2), lupeol (6), oleanolic acid (9), betulinic acid (10) and emodin (12) with IC50 of 10 ∼ 120μM. The systematically study of antitumor constituents has firstly provided a chemical basis for the multitarget and synergistic anticancer activity of the genus Xanthium. The method presented could be utilized to guide the exploitation and promising utilization of X. orientale on cancer therapy.

The environmental factors influence, quite often, negatively affects the state of health. Many of them, such as smoking, deterioration in ecology, uncontrolled alcohol intake, are in detail studied in terms of harm to a human body. Nevertheless, new technologies which action is insufficiently studied, are actively introduced into modern life. So, the use of cosmetology procedures can be a striking example. Now the prevalence of such procedures as eyelash extension, a permanent make-up a century, botulotoxin injections in a periorbital zone, assumes a wide scale. In foreign and domestic literature there are more and more messages about development of the complications which arose owing to use of the above-stated procedures. There are two clinical examples from our practice in this article. They demonstrate the complications which arose after holding a procedure of eyelash extension — acute toxic-allergic conjunctivitis and after a permanent make-up — a chemical burn of a cornea. In these clinical cases of a complication arose due to aggressive action of a chemical basis of the glue applied at eyelash extension and cream-anesthetic which is applied on eyelids before a permanent make-up a century. Treatment of patients included antiinflammatory, antihistaminic, antibacterial therapy and also a long course of the tear replacement therapy applied as keratoproteсtive therapy and for prevention of development of a dry eye syndrome. Considering scales of prevalence of cosmetology procedures in recent years, it is necessary to inform specialists and patients on potential risk of development of the complications connected with the above-stated procedures. The clinical examples given in the article and literature data, demonstrate that in case of cosmetology procedures complications it is necessary to carry out timely rendering the qualified medical ophthalmologic care. It is connected with the fact that, quite often, the cosmetology manipulations, even positioned as harmless, in particular, a permanent make-up of eyelid and eyelash extension can lead to heavy complications, up to vision loss.

Insects use their olfactory systems to obtain chemical information on mating partners, oviposition sites and food. The yellow fever mosquito Aedes aegypti, an important vector of human infectious diseases, shows strong preference for human blood meals. This study investigated the chemical basis of host detection by characterizing the neuronal responses of antennal olfactory sensilla of female Ae. aegypti to 103 compounds from human skin emanations. The effect of blood feeding on the responses of olfactory sensilla to these odorants was examined as well. Sensilla SBTII, GP, and three functional subtypes of SST (SST1, SST2, and SST3) responded to most of the compounds tested. Olfactory receptor neurons (ORNs) ‘A’ and ‘B’ in the trichoid sensilla, either activated or inhibited, were involved in the odour coding process. Compounds from different chemical classes elicited responses with different temporal structures and different response patterns across the olfactory sensilla. Except for their increased responses to several odorants, blood-fed mosquitoes generally evoked reduced responses to specific aldehydes, alcohols, aliphatics/aromatics, ketones, and amines through the SST1, SST2, SBTI, SBTII and GP sensilla. The odorants eliciting diminished responses in female mosquitoes after blood feeding may be important in Ae. aegypti host-seeking activity and thus can be candidates for mosquito attractants in the process of this disease vector management.

Background: Huangqi is a famous Chinese medicinal material whose Dao-di producing area is Hunyuan, Shanxi. Huangqi produced in Hunyuan, Shanxi, were divided into several different specifications and grades according to the diameters and different positions of root system. Objective: This article investigates the quantitative characteristics of chemical compositions in different specifications and grades of Astragalus membranaceus var. mongholicus roots, aiming to elucidate the correlation between specifications and/or grades and chemical compositions in Huangqi. Methods: Based on the field investigation, samples of Huangqi collected from Hunyuan, Shanxi, were divided into different specifications and grades. The content of seven flavonoids and five saponins in Astragalus membranaceus var. mongholicus roots of different specifications and grades were determined simultaneously by HPLC–diode–array detection–evaporative light-scattering detection (HPLC–DAD–ELSD). Results: Huangqi was processed by traditional methods, and its commercial specification was classified by different parts of the root system, such as ge-da-tou, hong-lan-qi, zheng-bai-qi, fu-bai-qi, mao-wei-zi, and qi-jian. The total content of seven flavonoids and five saponins in ge-da-tou, qi-jian were lower. The total content of seven flavonoids in hong-lan-qi was much higher, while that of five saponins was much lower. The total content of seven flavonoids in lateral roots or fibrous roots were higher, and that of five saponins was lower, such as zheng-bai-qi, fu-bai-qi, and mao-wei-zi. According to the root diameters, Huangqi was classified to special grade, grade I, grade II, grade III, grade IV, or grade V. Among six grades of Huangqi, the total content of seven flavonoids in grade III, grade IV, and grade V were lower, while the total content of five saponins in them were much higher. Conclusions: There is an obvious difference on the distribution pattern of contents of seven flavonoids and five saponins in Huangqi of different specifications and grades, which provide a certain scientific basis for the quality evaluation of Huangqi. Highlights: The content of seven flavonoids and five saponins in Huangqi were determined by HPLC-DAD-ELSD. The relationship between the commercial specification grades and chemical components of Dao-di herbs Astragalus membranaceus var. mongholicus (Huangqi ) from Hunyuan, Shanxi were revealed, which provided a chemical basis for the classification of commercial specification grades of dao-herbs Astragalus membranaceus var. mongholicus (Huangqi ) from Hunyuan, Shanxi.

This paper presents a critical review on the current status of knowledge of the chemistry of Tithonia diversifolia and Tephrosia vogelii. The review explores the isolation, characterization of bioactive compounds and pesticidal evaluation of the extracts and isolates from the two plants. Existing concerns are over efficacy which indicate that most pesticidal studies on T. diversifolia have been conducted using plant extracts and a few of their fractions, which does not fully demonstrate compound effectiveness in pest control, and thus little progress in developing new products. Additionally, the variability in the occurrence of pesticidal compounds within a plant material such as that of T. vogelii can affect its end-use as botanical pesticides resulting in instances where farmers report no pesticidal activity of the same species. These challenges can result in the low adoption of pesticidal plants by farmers. The gaps in the knowledge of the chemistry of biological activity entail that the chemical basis for the activity of crude extracts needs to be comprehended while considering them as generation plants for pesticidal use on various crops pests. Furthermore discussions have been made on challenges of isolating and characterizing complex crude extracts. Emerging concerns over their toxicity and safety of bioactive compounds and their metabolites to the environment have also been explored. The review further discusses health-related aspects of bio-markers of biological activity from the crude extracts as reported in other researches. This needs to be studied in these plants' pesticidal applications which could trigger a new course of further research.

Micranthanosides I and II (1–2), two diterpenoid glucosides featuring a new 1,10-secograyanane skeleton, thirteen new diterpenoid glycosides (3–15), and 21 known analogues were obtained from the ethanol extract of the leaves and twigs of Rhododendron micranthum. Micranthanoside XII (12) represent the first example of 3,5-epoxy-4,5-seco-ent-kaurane diterpenoid. The structures of these compounds were determined by spectroscopic data analysis and quantum chemical calculations. To clarify the chemical basis and provide reference for rational use of this medicinal plant, the antinociceptive and the anti-inflammatory activities of the compounds were tested. In the acetic acid-induced writhing test, compounds 17 and 19 showed significant antinociceptive activity at a dose of 3 mg kg−1 and compounds 2, 6 and 32 showed significant antinociceptive activity at a dose of 10 mg kg−1. Toxic reactions such as nausea and convulsion were observed when 17, 19, 29, and 31 at a dose of 10 mg kg−1 or 30 and 33 at a dose of 1 mg kg−1 were administered. The anti-inflammatory activities of the isolated compounds were evaluated by measuring the inhibitory effects of LPS-induced NO production in BV2 cells. At 10 μM, micranthanoside IX (9) and rhodomicranoside F (26) showed moderate anti-inflammatory activities with inhibition rates of 56.31% and 72.43%, respectively.

Summary Sexually deceptive pollination is widespread in orchids, yet studies of its chemical basis have been mostly limited to species pollinated by bees and wasps. Two new studies in orchids demonstrate the novel chemistry of deceptive pollination by unusual pollinators.

The high-fat, low-carbohydrate (ketogenic) diet has grown in popularity in the last decade as a weight loss tool. Research into the diet’s effects on the body have revealed a variety of other health benefits. The use of exogenous ketone supplements to confer the benefits of the diet without strict adherence to it represents an exciting new area of focus. Synthetic ketogenic compounds are of particular interest that has received very little emphasis and is an untapped area of focus for chemical synthesis. In this review, we summarize the chemical basis for ketogenicity and opportunities for further advancement of the field.

In this work we employ a reduced-order basis of conservative chemical components to model reactive transport using a Lagrangian (particle tracking) method. While this practice is well-understood in the Eulerian (grid-based) context, its adaptation to a Lagrangian context requires a novel reformulation of particle transport properties. Because the number of conservative-species particles need not change during simulation, spatial resolution stays constant in time, and there is no increase in computational expense due to increasing numbers of product particles. Additionally, this treatment simplifies the interaction between equilibrium and kinetic reactions and allows the use of species-dependent transport operators at the same time. We apply this method to model a suite of simple test problems that include equilibrium and kinetic reactions, and results exhibit excellent match with base-case Eulerian results. Finally, we apply the new method to model a 2D problem concerning the mobilization of cadmium by a CO2 leak, showing the potential applicability of the proposed methodology. The authors thank Nicolae Suciu and two anonymous reviewers for their very useful comments and suggestions. This work was supported by the US Army Research Office under Contract/Grant W911NF-18-1-0338, as well as by the Spanish Ministry of Economy and Competitiveness through projects WE-NEED (PCIN-2015-248) and INDEMNE (CGL2015-69768-R). Sandia National Laboratories is a multi-mission laboratory managed and operated by the National Technology and Engineering Solutions of Sandia, L.L.C., a wholly owned subsidiary of Honeywell International, Inc., for the DOE's National Nuclear Security Administration under contract DE-NA0003525.

Qixue Shuangbu Prescription (QSP) is a famous traditional Chinese medicine (TCM) formula widely used for the treatment of chronic heart failure (CHF). Previous clinical studies have found that the efficacy of processed QSP has been significantly enhanced in the treatment of CHF. However, the synergistic mechanisms of processed QSP to enhance the treatment of CHF are still unclear. Generally, the changes in clinical effects mainly result from the variations of inside chemical basis caused by the TCM processing procedure. In this study, we developed a network pharmacology-integrated metabolomics strategy to clarify the difference of the effective compounds between crude and processed QSP, and further explain the mechanism of processed QSP to produce a synergistic effects. As a result, 69 different compounds were successfully screened, identified, quantified and verified as the most potential marker compounds. These different chemical components may play an anti-CHF and enhance the therapeutic effect through 52 action pathways such as estrogen signaling pathway, ubiquitin mediated proteolysis, protein processing in endoplasmic reticulum, etc. This study revealed that the proposed network pharmacology-integrated metabolomics strategy was a powerful tool for explaining the mechanism of synergistic action in the processing of QSP, further controlling the quality and understanding the processing mechanism of TCM formulae.

Rhododendron Molle G. Don belongs to Ericaceae family. As a toxic traditional Chinese medicine, its roots, flowers, and fruit are often mixed and substituted arbitrarily to treat rheumatoid arthritis in clinic. To clarify the main chemical basis of each medicinal part, and provide sufficient scientific basis for clinical application, analysis using HPLC-ELSD of the roots, flowers, and fruit from R. molle was established, and characteristic chemical constituents of them were separated by tracking. The structures were determined by NMR methods. Finally, 16, 21, and 18 compounds were obtained from the roots, flowers, and fruit, respectively. Overall, 49 compounds were obtained, of which 25 were identified for the first time in R. molle. Meanwhile, among the obtained compounds, 12, 11, and 6 characteristic peaks were identified from the roots, flowers, and fruit, respectively. Thus, the basic chemical substances of the medicinal parts of R. molle were determined initially.

Artikulu honetan, Alan Turing matematikariak 1952an morfogenesiaren inguruan aurkeztu zuen The Chemical Basis of Morphogenesis, [19], lanaren zati bat aurkeztu eta matematikoki garatuko dugu. Horretarako, beharrezkoak diren matematikako kontzeptuak eta baliabideak azalduko ditugu. Konkretuki, Alan Turingek [19] artikuluko "Reactions and Diffusion in a Ring of Cells" (eraztun diskretuko eremua) eta "Continuous Ring of Tissue" (eraztun jarraituko eremua) ataletan gehiegi sakondu edo zehaztu gabe erabili zituen ekuazio diferentzialak, erreakzio-difusio ekuazioak, Fourieren serieak eta funtzioen linealizazioa azalduko ditugu, eta bi eremu horietan planteatutako ekuazio-sistemen soluzioak bilatzeko erabiliko ditugu. Artikulu hau UPV/EHUko Idoia Marauri ikasle ohiaren Gradu Amaierako Lanean oinarrituta dago.; In this article, we show and mathematically develop a part of the work that the mathematician Alan Turing did on Morphogenesis which he published in 1952 in his article The Chemical Basis of Morphogenesis. We will explain the mathematical concepts and resources needed to do so: differential equations, reaction-diffusion equations, Fourier series and function linearization. Specifically, we will show and explain all these mathematical tools that Alan Turing used but did not develop nor delve into a lot in his aforementioned article’s two sections: “Reactions and Diffusion in a Ring of Cells" (for the discrete ring region) and “Continuous Ring of Tissue" (for the continuous ring region). This article is based on the UPV/EHU former student Idoia Marauri’s Final Degree Project.

[Image: see text] Since 2009, the Tox21 project has screened ∼8500 chemicals in more than 70 high-throughput assays, generating upward of 100 million data points, with all data publicly available through partner websites at the United States Environmental Protection Agency (EPA), National Center for Advancing Translational Sciences (NCATS), and National Toxicology Program (NTP). Underpinning this public effort is the largest compound library ever constructed specifically for improving understanding of the chemical basis of toxicity across research and regulatory domains. Each Tox21 federal partner brought specialized resources and capabilities to the partnership, including three approximately equal-sized compound libraries. All Tox21 data generated to date have resulted from a confluence of ideas, technologies, and expertise used to design, screen, and analyze the Tox21 10K library. The different programmatic objectives of the partners led to three distinct, overlapping compound libraries that, when combined, not only covered a diversity of chemical structures, use-categories, and properties but also incorporated many types of compound replicates. The history of development of the Tox21 “10K” chemical library and data workflows implemented to ensure quality chemical annotations and allow for various reproducibility assessments are described. Cheminformatics profiling demonstrates how the three partner libraries complement one another to expand the reach of each individual library, as reflected in coverage of regulatory lists, predicted toxicity end points, and physicochemical properties. ToxPrint chemotypes (CTs) and enrichment approaches further demonstrate how the combined partner libraries amplify structure–activity patterns that would otherwise not be detected. Finally, CT enrichments are used to probe global patterns of activity in combined ToxCast and Tox21 activity data sets relative to test-set size and chemical versus biological end point diversity, illustrating the power of CT approaches to discern patterns in chemical–activity data sets. These results support a central premise of the Tox21 program: A collaborative merging of programmatically distinct compound libraries would yield greater rewards than could be achieved separately.

Reactive oxygen species (ROS) are reactive compounds derived from oxygen. In biological systems, an excessive amount of ROS can cause oxidative damage to biological macromolecules being involved in different diseases. Several assays have been developed in the last 30 years for ROS evaluation. The objective of this article will be to provide an update about the spectrophotometric methods currently used in the assessment of ROS in serum. The chemical basis of four different techniques will be reviewed, and examples of their possible applications will be provided. A particular emphasis about the practical applications of these assays in the dog will be made, but selected information about their use in humans will also be presented for comparative purposes, following a One-Health approach. The information about the spectrophotometric assays presented in this paper should be interpreted with caution once limited information about them is available yet, and further studies should be performed to clarify what they measure and their clinical application. Ideally, when applied to evaluate a sample’s oxidative status, they should be incorporated in a panel of analytes where other oxidants, antioxidants, and biomarkers of inflammation were also included. Supplementary Information The online version contains supplementary material available at 10.1186/s12917-021-02924-8.

Contains fulltext : 225274.pdf (Publisher’s version ) (Open Access) Communication constitutes the core of human life. A large portion of our everyday social interactions is non-verbal. Of the sensory modalities we use for non-verbal communication, olfaction (i.e., the sense of smell) is often considered the most enigmatic medium. Outside of our awareness, smells provide information about our identity, emotions, gender, mate compatibility, illness, and potentially more. Yet, body odors are astonishingly complex, with their composition being influenced by various factors. Is there a chemical basis of olfactory communication? Can we identify molecules predictive of psychological states and traits? We propose that answering these questions requires integrating two disciplines: psychology and chemistry. This new field, coined sociochemistry, faces new challenges emerging from the sheer amount of factors causing variability in chemical composition of body odorants on the one hand (e.g., diet, hygiene, skin bacteria, hormones, genes), and variability in psychological states and traits on the other (e.g., genes, culture, hormones, internal state, context). In past research, the reality of these high-dimensional data has been reduced in an attempt to isolate unidimensional factors in small, homogenous samples under tightly controlled settings. Here, we propose big data approaches to establish novel links between chemical and psychological data on a large scale from heterogeneous samples in ecologically valid settings. This approach would increase our grip on the way chemical signals non-verbally and subconsciously affect our social lives across contexts. 9 p.

Marine drugs have long been used and exhibit unique advantages in clinical practices. Among the marine drugs that have been approved by the Food and Drug Administration (FDA), the protein–ligand interactions, such as cytarabine–DNA polymerase, vidarabine–adenylyl cyclase, and eribulin–tubulin complexes, are the important mechanisms of action for their efficacy. However, the complex and multi-targeted components in marine medicinal resources, their bio-active chemical basis, and mechanisms of action have posed huge challenges in the discovery and development of marine drugs so far, which need to be systematically investigated in-depth. Molecular docking could effectively predict the binding mode and binding energy of the protein–ligand complexes and has become a major method of computer-aided drug design (CADD), hence this powerful tool has been widely used in many aspects of the research on marine drugs. This review introduces the basic principles and software of the molecular docking and further summarizes the applications of this method in marine drug discovery and design, including the early virtual screening in the drug discovery stage, drug target discovery, potential mechanisms of action, and the prediction of drug metabolism. In addition, this review would also discuss and prospect the problems of molecular docking, in order to provide more theoretical basis for clinical practices and new marine drug research and development.

Background Traditional Chinese medicine (TCM) formulations have proven to be advantageous in clinical treatment and prevention of disease. LiuWei DiHuang Pill (LWDH Pill) is a TCM that was employed to treat type 2 diabetes mellitus (T2DM). However, a holistic network pharmacology approach to understanding the active ingredients and the therapeutic mechanisms underlying T2DM has not been pursued. Methods A network pharmacology approach including drug-likeness evaluation, oral bioavailability prediction, virtual docking, and network analysis has been used to predict the active ingredients and potential targets of LWDH Pill in the treatment of type 2 diabetes. Results The comprehensive network pharmacology approach was successfully to identify 45 active ingredients in LWDH Pill. 45 active ingredients hit by 163 potential targets related to T2DM. Ten of the more highly predictive components (such as :quercetin, Kaempferol, Stigmasterol, beta-sitosterol, Kadsurenone, Diosgenin, hancinone C, Hederagenin, Garcinone B, Isofucosterol) are involved in anti-inflammatory, anti-oxidative stress, and the reduction of beta cell damage. LWDH Pill may play a role in the treatment of T2DM and its complications (atherosclerosis and nephropathy) through the AGE-RAGE signaling pathway, TNF signaling pathway, and NF-kappa B signaling pathway. Conclusion Based on a systematic network pharmacology approach, our works successfully predict the active ingredients and potential targets of LWDH Pill for application to T2DM and helps to illustrate mechanism of action on a comprehensive level. This study provides identify key genes and pathway associated with the prognosis and pathogenesis of T2DM from new insights, which also demonstrates a feasible method for the research of chemical basis and pharmacology in LWDH Pill.

We aimed to establish a quantitative analysis method of six constituents (5-caffeoylquinic acid, 3-caffeoylquinic acid, 4-caffeoylquinic acid, 1,3-dicaffeoylquinic acid, 3,4-dicaffeoylquinic acid, and 4,5-dicaffeoylquinic acid) in Artemisia capillaris (Yinchen) and its decoction by using HPLC coupled with DAD. Besides, the transformation paths of the six constituents were analyzed in decoction preparation processing. The analytical method was fully validated in terms of linearity, sensitivity, precision, repeatability, and recovery and applied to assess the transformation trend and quantitative analysis of the six constituents in Yinchen decoction. The contents of six constituents varied greatly in Yinchen herb and Yinchen decoction, and there were inextricable internal relationships between them. Presumably 3-caffeoylquinic acid was isomerized to generate 5-caffeoylquinic acid and 4-caffeoylquinic acid. Similarly, 1,3-dicaffeoylquinic acid and 3,4-dicaffeoylquinic acid were produced by isomerization of 4,5-dicaffeoylquinic acid. In conclusion, this study provides a chemical basis for quality control of Yinchen decoction, and the changes of selected markers in decoction could give us some novel perspectives to study the relationship between substances and drug efficacy.

Эксплуатация глубоких высокотемпературных скважин осложняется отложения миасфальтено-смоло-парафиновых веществ (АСПО) в призабойной зоне пласта и в насосно-компрессорных трубах (НКТ), низкой продуктивностью отдельных скважин и их обводнением. Отложения АСПО приводят к снижению продуктивности вплоть до прекращения фонтанирования, а низкие коллекторские свойства пластов вызывают необходимость в работах по восстановлению и увеличению их проницаемости и интенсификации притоков нефти из скважин. По мере обводнения залежи, а также прорывов вод в скважины по отдельным высокопроницаемым зонам, становится актуальной проблема изоляции водопритоков и коррозионного разрушения оборудования. Известные способы борьбы с указанными осложнениями эффективны в основном в условиях неглубоких скважин с низкими пластовыми температурами и давлениями и малоэффективны или неприемлемы в условиях глубоких высокотемпературных скважин. В этой связи в работе даны физико-химические основы применения различных реагентов для повышения продуктивности скважин; предложены оптимальные составы для интенсификации притока нефти из глубоких высокотемпературных скважин Ханкальского месторождения. Указанные геолого-технические мероприятия позволяют повысить эффективность эксплуатации скважин и технико-экономические показатели разработки месторождений., Operation of deep high-temperature wells is complicated by deposits of asphalt-resin-paraffin substances (ASPO) in the bottom-hole zone of the formation and in tubing, low productivity of individual wells and their watering. ASPO deposits lead to a decrease in productivity up to the end of the fountain, and the low reservoir properties of the formations require recovery and increased permeability and intensification of oil inflows from the wells. As the deposit is watered down, as well as water breakouts into wells along separate highly permeable zones, the problem of isolation of water inflows and corrosion destruction of equipment becomes urgent. Known methods of controlling these complications are effective mainly in shallow wells with low formation temperatures and pressures and are ineffective or unacceptable in deep high temperature wells. In this regard, the work provides physical and chemical bases for the use of various reagents to increase well productivity; Optimal compositions are proposed for intensification of oil inflow from deep high- temperature wells of Khankalskoye deposit. These geological and technical measures make it possible to increase efficiency of wells operation and technical and economic indicators of fields development., Вестник ГГНТУ. Технические науки, Выпуск 1 (19) 2020

Chemical communication is common among animals. In humans, the chemical basis of social communication has remained a black box, despite psychological and neural research showing distinctive physiological, behavioral, and neural consequences of body odors emitted during emotional states like fear and happiness. We used a multidisciplinary approach to examine whether molecular cues could be associated with an emotional state in the emitter. Our research revealed that the volatile molecules transmitting different emotions to perceivers also have objectively different chemical properties. Chemical analysis of underarm sweat collected from the same donors in fearful, happy, and emotionally neutral states was conducted using untargeted two-dimensional (GC&times, GC) coupled with time of flight (ToF) MS-based profiling. Based on the multivariate statistical analyses, we find that the pattern of chemical volatiles (N = 1655 peaks) associated with fearful state is clearly different from that associated with (pleasant) neutral state. Happy sweat is also significantly different from the other states, chemically, but shows a bipolar pattern of overlap with fearful as well as neutral state. Candidate chemical classes associated with emotional and neutral sweat have been identified, specifically, linear aldehydes, ketones, esters, and cyclic molecules (5 rings). This research constitutes a first step toward identifying the chemical fingerprints of emotion.

Careful phenotyping of patients to classify those with kidney stones has a long and important history in revealing the chemical basis for stone formation. Advances in our genetic understanding of kidney stones will lead to incredible insights regarding the pathophysiology of this common disorder. At this time, both evaluation of urine chemistry and genotyping of patients are extremely useful in the setting of a university and research-based kidney stone clinic. For much of the world, in a more clinically focused setting, these techniques are neither available nor absolutely necessary. Careful implementation of an empiric prescription based on stone composition would have an important effect to reduce stone recurrence in the world’s many stone formers. Increased fluid intake, generic dietary manipulations, and prescription of potassium citrate and thiazides are all appropriate empiric therapies for people with calcium and uric acid kidney stones.

Xueshuan Xinmaining Tablet (XXT) is a widely used traditional Chinese medicine for the treatment of stroke, chest pain, coronary heart disease, and angina pectoris caused by blood stasis. Having a multiple-component preparation, it is still far from meeting the requirements of modernization and standardization because its detailed chemical basis and action mechanism have not been clarified. In this work, the different batches of XXT samples were analyzed by HPLC and the typical sample was analyzed by UPLC-ESI-Q-TOF/MS to understand its chemical profiling. As a result, 77 chromatographic peaks were detected, among which 63 constituents were identified or tentatively characterized based on the comparison of retention time and UV spectra with authentic compounds as well as by summarized MS fragmentation rules and matching of empirical molecular formula with those of published components. This is the first systematic report on the chemical profiling of the commercial XXT products, which provides the sufficiently chemical evidence for the global quality evaluation of XXT products.

The research project was largely built around the tall traditional cultivars of the pre-dwarfing era, which were known to excel for chapati quality. These included C 306, C 518 and C 273. The few cultivars that had emanated from crosses of these superior chapati quality wheats with dwarf wheats formed another important component of this set and included WG 357, PBW 175, PBW 154, PBW 226, Lok 1 among others. Asecond set of materials, three backcross recombinant populations (BC1F5 generation) derived from C 273/PBW 343//PBW 343 (70 lines), C 306/PBW 534//PBW 534 (70 lines) and C 518/PBW 343//PBW 343 (80 lines) were also studied to arrive at some conclusion. Various physico-chemical characters(Grain appearance score,Grain hardness,Test weight,1000-grain weight,Yellow berry,Moisture content,Protein content,Gluten content, Gluten index, Sedimentation value, Phenol Test, Carotenoids, Sugar content, Diastatic activity, Falling Number) and chapati-makingscores were evaluated. Grain hardness seems to have a clear role in chapati quality with a correlation coefficient of 0.34, 0.35 and 0.17 observed in different recombinant populations.More consistent correlation was found for grain appearance ranging from 0.26 to 0.36 in the populations.Consistent high positive correlations have showed up for diastase activity, which ranged from 0.32 to 0.46.This consistent behaviour is a strong evidence for the role of this trait in chapati making quality.Diastase activity emerges as a more consistent and stronger contributor to chapati making quality. Phenol score may not serve as a suitable indicator of chapati quality.

Citrus greening disease, also known as Huanglongbing (HLB), compromises the quality of citrus fruit and juice, causing increased bitterness, metallic taste, astringency and a burning mouthfeel. The chemical basis responsible for these changes remains largely unknown other than the roles of the bitter limonoids, limonin and nomilin, and of flavonoids that may cause astringency. A combination of chemical and sensory analyses was used to identify bitter components in HBL-affected orange juice (HLBOJ), and compared with juice from healthy fruit. DNA analysis of the juice revealed that HLBOJ was well infected with the bacteria, with Ct value of 27 compared with 33 for the healthy juice. There were differences (at least P

A recent investigation has confirmed that solute atoms segregated to the interfaces between aluminum and θ′-Al2Cu can extend the stability of metastable θ′ to higher temperatures. Herein, we present an extensive first-principles database of the segregation energies of 34 elements to the Al/θ′ interface and identify key descriptors that can guide the design of higher temperature Al-Cu alloys. We find that the segregation energies are strongly correlated with the size and volume of solute atoms and their solubilities within θ′. We provide a physical/chemical basis to the experimentally observed elemental hierarchy in terms of the ability of individual elements to stabilize the Al/θ′ interface. Finally, we suggest a new microalloying strategy that offers opportunities to further increase the critical temperature limit of Al-Cu alloys.

The chemical profile and taste quality of various dark teas vary considerably due to the huge differences in tea cultivar, processing technology, and production region. Herein, we integrated liquid chromatography-mass spectrometry and electronic tongue to reveal variations in chemical profile and taste quality of five typical dark teas, namely Pu-erh tea (PET), Fuzhuan tea (FZT), Qingzhuan tea (QZT), Kangzhuan tea (KZT), and Liubao tea (LBT), and elucidate chemical basis for their taste quality. The chemical phenotypes of dark teas were classified into FZT, PET, and QZT-KZT-LBT, whereas their taste phenotypes were classified into FZT, PET-QZT, and KZT-LBT. Totally, 49 compounds were identified as differential metabolites, with higher contents of catechins and flavonoid glycosides in FZT, and higher contents of catechin derivatives, flavonoids, and alkaloids in PET. PET had the strongest bitterness and aftertaste-bitterness, while FZT showed the strongest astringency, aftertaste-astringency, and saltiness among five typical dark teas. The bitterness and aftertaste-bitterness of dark teas were negatively associated with polyphenols, flavonoids, and polysaccharides, but positively associated with theabrownins; their aftertaste-astringency was positively related to polyphenols and flavonoids, but negatively related to theabrownins. This study will guide dark tea taste quality control and lay a foundation for comparing their health benefits.

Purpose The purpose of this study was to determine if aging affects meibum lipid composition in non-meibomian gland dysfunction (MGD)/non-dry eye (DE) population. Aging has been repeatedly linked to pathological changes in various tissues and organs, including the onset of MGD and DE, in a number of clinical and population-wide surveys. Both conditions have been associated with abnormal meibum secretion and composition, among other factors. However, the chemical basis for such a connection has not been established yet. Methods To identify and characterize possible changes in the meibum and meibogenesis with aging, lipidomic analyses of meibum samples collected from human subjects of two age groups - young (29 ± 5 years, n = 21) and elderly (68 ± 7 years, n = 29) - with similar male to female ratios in each group were conducted. Intact lipid species from major lipid groups of meibum (such as wax esters, cholesteryl esters, free cholesterol, triacylglycerols, etc.) were compared using lipidome-wide untargeted (such as Principal Component Analysis) and targeted (such as Orthogonal Projections to Latent Structures Discriminant Analysis) approaches, along with focused analyses of specific lipid species in liquid-chromatography mass spectrometry (LC-MS) and tandem mass spectrometry (MS-MS) experiments. Results Extremely high similarities of meibum lipids in the two age groups were observed, with only minor changes in the individual lipid species. The magnitude of the intergroup variability for tested lipid species was comparable to the intragroup variability for the same meibum components. No statistically significant differences in the lipid esterification, elongation, and unsaturation patterns were observed. Conclusions Chronological aging itself seems to have only minor effect on meibogenesis in healthy, non-MGD/non-DE subjects.

Objectives This study was aimed to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino (DN). Methods The pharmacokinetic profiles of the compounds from DN were calculated via ACD/I-Lab and PreADMET program. Their potential therapeutic and toxicity targets were screened through the DrugBank's or T3DB's ChemQuery structure search. Key findings Eleven of 48 compounds in the rhizomes and over half of the compounds in the aerial parts had moderate or good human oral bioavailability. Twenty-three of 48 compounds in the rhizomes and 40/43 compounds from the aerial parts had moderate or good permeability to intestinal cells. Forty-three of 48 compounds from the rhizomes and 18/43 compounds in the aerial parts bound weakly to the plasma proteins. Eleven of 48 compounds in the rhizomes and 36/43 compounds of the aerial parts might pass across the blood–brain barrier. Forty-three 48 compounds in the rhizomes and 18/43 compounds from the aerial parts showed low renal excretion ability. The compounds in the rhizomes possessed 391 potential therapeutic targets and 216 potential toxicity targets. Additionally, the compounds from the aerial parts possessed 101 potential therapeutic targets and 183 potential toxicity targets. Conclusions These findings indicated that combination of cheminformatics and bioinformatics may facilitate achieving the objectives of this study.

The fast-growing Gram-negative bacteriumVibrio natriegensis an attractive host for a range of applications in molecular biology and biotechnology. Moreover, the remarkable speed of growth ofVibrio natriegensposes fundamental questions on bacterial physiology and metabolism, energy production, DNA replication and protein synthesis, besides others. In order to address such questions, a solid understanding of the physiological and physical/chemical basis of growth requirements is essential. Here we report a systematic analysis of i) various growth media composition, ii) incubation temperature, iii) pH dependence, and iv) salt concentration requirements for optimal growth ofV. natriegensstrain DSMZ 759. As a result of the studies, the following optimal conditions were Established: LB medium with 2.5 % NaCl, pH 7.0 – 8.5 and incubation at 37°C under aerobic conditions. Incubation temperatures above 37 °C slows growth significantly. Incubation temperatures below 37 °C slows growth, but at a lower rate. Incubation at or below 28 °C should be avoided. Under such optimized, standard laboratory conditions, a doubling time of td= 13.6 minutes was observed forV. natriegensmeasured in mid-log growth phase. The optimized conditions presented here for the growth ofV. natriegenscan be easily applied in any standardly equipped laboratory. For comparison, identical growth conditions forEscherichia coliwere analyzed and are presented as well.IMPORTANCEGoal of this study was to understand the physiological growths requirements ofV. natriegensin routine microbiology and molecular biology laboratory settings. The result is a standardized protocol for the optimized growth of the naturally isolated (wild type)V. natriegensstrain DSMZ 759. This protocol can be employed for routine application ofV. natriegensfor any kind of biochemical, molecular biology and genomic studies and utilization under normal laboratory conditions used by many routinely equipped laboratories.

Formulas derived from theoretical physics provide important insights about the nematocyst discharge process of Cnidaria (Hydra, jellyfishes, box-jellyfishes and sea-anemones). Our model description of the fastest process in living nature raises and answers questions related to the material properties of the cell- and tubule-walls of nematocysts including their polysialic acid (polySia) dependent target function. Since a number of tumor-cells, especially brain-tumor cells such as neuroblastoma tissues carry the polysaccharide chain polySia in similar concentration as fish eggs or fish skin, it makes sense to use these findings for new diagnostic and therapeutic approaches in the field of nanomedicine. Therefore, the nematocyst discharge process can be considered as a bionic blue-print for future nanomedical devices in cancer diagnostics and therapies. This approach is promising because the physical background of this process can be described in a sufficient way with formulas presented here. Additionally, we discuss biophysical and biochemical experiments which will allow us to define proper boundary conditions in order to support our theoretical model approach. PolySia glycans occur in a similar density on malignant tumor cells than on the cell surfaces of Cnidarian predators and preys. The knowledge of the polySia-dependent initiation of the nematocyst discharge process in an intact nematocyte is an essential prerequisite regarding the further development of target-directed nanomedical devices for diagnostic and therapeutic purposes. The theoretical description as well as the computationally and experimentally derived results about the biophysical and biochemical parameters can contribute to a proper design of anti-tumor drug ejecting vessels which use a stylet-tubule system. Especially, the role of nematogalectins is of interest because these bridging proteins contribute as well as special collagen fibers to the elastic band properties. The basic concepts of the nematocyst discharge process inside the tubule cell walls of nematocysts were studied in jellyfishes and in Hydra which are ideal model organisms. Hydra has already been chosen by Alan Turing in order to figure out how the chemical basis of morphogenesis can be described in a fundamental way. This encouraged us to discuss the action of nematocysts in relation to morphological aspects and material requirements. Using these insights, it is now possible to discuss natural and artificial nematocyst-like vessels with optimized properties for a diagnostic and therapeutic use, e.g., in neurooncology. We show here that crucial physical parameters such as pressure thresholds and elasticity properties during the nematocyst discharge process can be described in a consistent and satisfactory way with an impact on the construction of new nanomedical devices.

The complexity of herbal matrix necessitates the development of powerful analytical strategies to enable comprehensive multicomponent characterization. In this work, targeting the multicomponents from Panax japonicus C.A. Meyer, both data dependent acquisition (DDA) and data-independent high-definition MSE (HDMSE) in the negative electrospray ionization mode were used to extend the coverage of untargeted metabolites characterization by ultra-high-performance liquid chromatography (UHPLC) coupled to a VionTM IM-QTOF (ion-mobility/quadrupole time-of-flight) high-resolution mass spectrometer. Efficient chromatographic separation was achieved by using a BEH Shield RP18 column. Optimized mass-dependent ramp collision energy of DDA enabled more balanced MS/MS fragmentation for mono- to penta-glycosidic ginsenosides. An in-house ginsenoside database containing 504 known ginsenosides and 60 reference compounds was established and incorporated into UNIFITM, by which efficient and automated peak annotation was accomplished. By streamlined data processing workflows, we could identify or tentatively characterize 178 saponins from P. japonicus, of which 75 may have not been isolated from the Panax genus. Amongst them, 168 ginsenosides were characterized based on the DDA data, while 10 ones were newly identified from the HDMSE data, which indicated their complementary role. Conclusively, the in-depth deconvolution and characterization of multicomponents from P. japonicus were achieved, and the approaches we developed can be an example for comprehensive chemical basis elucidation of traditional Chinese medicine (TCM).

Sponges perceive and respond to a range of stimuli. How they do this is still difficult to pin down despite now having transcriptomes and genomes of an array of species. Here we evaluate the current understanding of sponge behavior and present new observations on sponge activity in situ. We also explore biosynthesis pathways available to sponges from data in genomes/transcriptomes of sponges and other non-bilaterians with a focus on exploring the role of chemical signaling pathways mediating sponge behavior and how such chemical signal pathways may have evolved. Sponge larvae respond to light but opsins are not used, nor is there a common photoreceptor molecule or mechanism used across sponge groups. Other cues are gravity and chemicals. In situ recordings of behavior show that both shallow and deep-water sponges move a lot over minutes and hours, and correlation of behavior with temperature, pressure, oxygen, and water movement suggests that at least one sponge responds to changes in atmospheric pressure. The sensors for these cues as far as we know are individual cells and, except in the case of electrical signaling in Hexactinellida, these most likely act as independent effectors, generating a whole-body reaction by the global reach of the stimulus to all parts of the animal. We found no evidence for use of conventional neurotransmitters such as serotonin and dopamine. Intriguingly, some chemicals synthesized by symbiont microbes could mean other more complex signaling occurs, but how that interplay might happen is not understood. Our review suggests chemical signaling pathways found in sponges do not reflect loss of a more complex set.

Task allocation ensures a high level of organization within social insect colonies. Workers reveal their task assignment through cuticular hydrocarbon (CHC) signals. The source and chemical composition of these signals are largely unknown. We ask whether task recognition signals are located on particular body parts of workers of Australian meat ants (Iridomyrmex purpureus). We analyzed the CHC profile on the antennae, legs, and abdomens of workers engaged in different tasks. Discriminant analysis showed that the leg profile is the best indicator of task identification. Behavioral assays confirmed this finding: workers typically reacted differently to non-nestmates engaged in different tasks, but not if the CHCs on the legs of their opponents were removed by a solvent. Lasso and Elastic-Net Regularized Generalized Linear Model (GLMNET) revealed which CHC components show the highest correlation in task and nestmate recognition, suggesting that social insects can simultaneously convey different CHC signals on different body parts, thereby allowing efficient signaling and signal perception.

This first serious attempt at an autobiographical accounting has forced me to sit still long enough to compile my thoughts about a long personal and scientific journey. I especially hope that my trajectory will be of interest and perhaps beneficial to much younger women who are just getting started in their careers. To paraphrase from Virginia Woolf's writings in A Room of One's Own at the beginning of the 20th century, “for most of history Anonymous was a Woman.” However, Ms. Woolf is also quoted as saying “nothing has really happened until it has been described,” a harbinger of the enormous historical changes that were about to be enacted and recorded by women in the sciences and other disciplines. The progress in my chosen field of study—the chemical basis of enzyme action—has also been remarkable, from the first description of an enzyme's 3D structure to a growing and deep understanding of the origins of enzyme catalysis.