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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.

Following decades of tight restrictions, recent legislative adjustments have decriminalized the use of products derived from cannabis (Cannabis sativa L.) in many countries and jurisdictions. This has led to a renewed interest in better understanding the chemical basis of physiological effects attributed to cannabis use. The present review article summarizes our current knowledge regarding the 130 structures of cannabinoids that have been characterized from cannabis extracts to date. We are also providing information on the methods employed for structure determination to help the reader assess the quality of the original structural assignments. Cannabinoid chemical diversity is discussed in the context of current knowledge regarding the enzymes involved in cannabinoid biosynthesis. We briefly assess to what extent cannabinoid levels are determined by the genotype of a given chemovar and discuss the limits of enzymatic control over the cannabinoid profile.

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.

Introduction Citri Reticulatae Pericarpium Viride (Qing Pi in Chinese) is a clinically effective Chinese herb, which contains biologically valuable flavonoids. Qing Pi is divided into two commodity specifications, Si Hua Qing Pi (SHQP) and Ge Qing Pi (GQP), based on the harvesting time. The flavonoid contents in Qing Pi from different origins and commodity specifications may vary significantly, which will affect their therapeutic functions. Thus, it is crucial to set up a reliable and comprehensive quality evaluation method for flavonoid analysis in Qing Pi. Objectives We aimed to establish a rapid and sensitive ultrahigh-performance liquid chromatography method coupled with diode-array detection and high-resolution mass spectrometry (UPLC-DAD-HRMS) for identification and quantification of ten flavonoids in Qing Pi. Chemometric methods were further applied to distinguish Qing Pi of different origins and specifications. Methodology An UPLC-DAD-HRMS method was developed for the simultaneous separation and quantification of ten flavonoids in 46 batches of Qing Pi samples from different sources in China. Chemometric approaches were applied to discriminate Qing Pi from different origins and commodity specifications. Results The chemometric procedures (i.e., hierarchical clustering analysis and principal component analysis) were employed to identify the differences of Qing Pi samples with different origins and commodity specifications. The results showed that the contents of ten flavonoids in Qing Pi samples of different origins were significantly different, and the same results were found out between SHQP and GQP. Conclusions This study provides a chemical basis for quality control of Qing Pi.

Sophora tonkinensis Gagnep. (ST) (Fabaceae) is distributed chiefly in south-central and southeast China and Vietnam. In traditional Chinese medicine theory, the root and rhizome of ST are toxic and mainly used in the treatment of pharyngeal and laryngeal diseases. Modern studies provide new insights into the pharmacological and toxicological aspects of ST. The pharmacological and toxicological properties of ST were reviewed in this paper based on the literature from Google Scholar and CNKI, and the bioinformatics platforms were applied to explore the pharmacological and toxicological potentials of ST. The results of the literature analysis showed that ST has hepatoprotective, immunomodulatory, and anticancer effects and produces obvious toxicity to the liver and nervous and cardiovascular system. The results of bioinformatics showed that the compounds from ST may be applied to the treatment of cancer and digestive and nervous system diseases and show the possibility to cause hematotoxicity, neurotoxicity, and immunotoxicity. The present review demonstrates that attention should be paid to the potential toxicity of ST in the treatment of diseases and provides the reference for the subsequent pharmacological toxicological studies on the mechanism and chemical basis of ST.

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

Introduction Proton (1 H) nuclear magnetic resonance (NMR) spectroscopy based analytical method for the quantification of capsaicin (major pungent principle of chili) has certain advantages including short data acquisition time and better structural authentication. Earlier NMR methods are associated with either of the bottlenecks such as low or lack of information on the sensitivity and scope for the quantification of total capsaicinoid. Objective To develop a sensitive 1 H quantitative NMR (qNMR) technique for capsaicin and total capsaicinoid in dry chili and chili oleoresin and to demonstrate its applicability in a real sample set. Method A 1 H qNMR method was developed using benzene as the internal standard for the quantification of capsaicin (terminal methyl signal) as well as total capsaicinoid (benzyl methylene signal) in dry chili and oleoresin and validated in terms of specificity, linearity, sensitivity, accuracy and precision. Results The developed 1 H qNMR method was specific, sensitive (limit of detection 4.4 μg/mL and limit of quantitation 14.8 μg/mL), linear in the range 0.083-8.33 mg/mL of capsaicin, accurate and precise. The credibility of the developed method was showcased in the morpho-chemical characterisation of commercially available 15 chili land races from northeast India. The analysis identified the land races with a wide range of capsaicin (trace to 1.49% in the dry fruit and trace to 6.21% in the oleoresin w/w) and oleoresin content (3.35-26.78% w/w). Conclusion The standardized 1 H qNMR method facilitated the findings of chemical basis for the selection of chili land races from this region, capable of producing high-yielding oleoresin with intended degree of pungency.

Hawthorn including many plants from the genus Crataegus (C.) is used for traditional medicines, herbal drugs, and dietary supplements all over the world. In China, C. pinnatifida Bge. var. major N, E. Br, and C. pinnatifida Bge. are two major species that are used as hawthorn. The purpose of this study is to assay the myocardial protection of hawthorn fruit processed with honey (MSZ) and screen the chemical basis of MSZ on this effect. Firstly, ultra-performance liquid chromatography-quadrupole time of flight-mass spectrometry (UPLC/Q-TOF-MS) was used to analyze the chemical constituents of the sliced dry fruit of hawthorn (SZ) and MSZ. Principal component analysis (PCA) was used to differentiate them. Orthogonal partial least squares-discriminate analysis (OPLS-DA) was applied to screen different compounds between SZ and MSZ, and 32 different compounds were selected. Then a pharmacodynamic test to investigate their protective effect against myocardial ischaemia was carried out. The results demonstrated that the protective effect of MSZ was better than that of SZ on the same dose. Finally, the chemical basis for the protective effect provided by MSZ against myocardial ischaemia was speculated based on correlation analysis. Taken together, all these results suggest that phenylpropanoids, organic acids, tannins, and flavonoids might be the chemical basis of MSZ protecting against myocardial ischaemia.

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.

Dendrobium huoshanense is a Chinese medicinal herb that has high quality and excellent efficacy. However, the chemical basis of its activity is still unclear. Of note, Dendrobium officinale is the most widely utilized among the Dendrobium species. Therefore, the current study systematically investigated the chemical constituents of methanolic extracts and different polar fractions of aqueous extracts from the two herbs by HPLC-ESI-MSn , and then compared in vitro antioxidant activities of their five different polar extracts. Consequently, 61 and 49 compounds were identified from D. huoshanense and D. officinale, respectively, of which 43 compounds were common to both species. In addition, 17 out of 22 different compounds were identified only in D. huoshanense. Moreover, the peak areas of some shared identical compounds of D. huoshanense were significantly larger than that of D. officinale. In vitro antioxidant evaluation results showed that the n-BuOH-soluble fraction of the two herbs exhibited remarkable antioxidant activities. Furthermore, the antioxidant activities of different fractions of D. huoshanense were separately superior to that of D. officinale, which may be attributed to its variable and high contents of flavonoids, bibenzyls and phenanthrenes. These results provide the evidence for the high quality and efficacy of D. huoshanense.

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.

Lipid peroxidation underlies the mechanism of oxidative cell death now known as ferroptosis. This modality, distinct from other forms of cell death, has been intensely researched in recent years owing to its relevance in both degenerative disease and cancer. The demonstration that it can be modulated by small molecules in multiple pathophysiological contexts offers exciting opportunities for novel pharmacological interventions. Herein, we introduce the salient features of lipid peroxidation, how it can be modulated by small molecules and what principal aspects require urgent investigation by researchers in the field. The central role of non-enzymatic reactions in the execution of ferroptosis will be emphasized, as these processes have hitherto not been generally considered 'druggable'. Moreover, we provide a critical perspective on the biochemical mechanisms that contribute to cell vulnerability to ferroptosis and discuss how they can be exploited in the design of novel therapeutics.

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.

In traditional Chinese medicine, Lysimachiae Herba (LH) and Desmodii Styracifolii Herba (DSH) have been widely used for the treatment of calculi, but there is a certain focus in clinical application. Flavonoids as their pharmacologically active substances were focusly studied to make clear of their chemical compositions and reveal the similarities and differences between LH and DHS by analysis of characteristic marker components at the molecular level. An ultra high performance liquid chromatography quadrupole time-of-flight tandem mass spectrometry (UPLC-QTOF-MS/MS) approach based on metabolite profiling was established. The high-resolution data was acquired through data dependent acquisition (DDA) mode. Based on the targeted and untargeted analytical strategies, a total of 113 compounds were identified, of which 80 compounds existed in LH and 61 in DSH. Then multivariate statistical analysis was applied to further find the characteristic marker components, and a total number of 21 variables were screened as the valuable variables for discrimination. By matching with identified flavonoids, these 21 variables were corresponding to 15 flavonoids (including 6 from LH and 9 from DSH) which were firstly identified as the marker compounds. These results indicated that the UPLC-QTOF-MS/MS method with analysis strategy was a powerful tool for rapidly identification and screening of marker compounds of flavonoids between LH and DSH, and the 15 screened marker compounds provide a chemical basis for the further researches on the mechanisms of LH and DSH in the treatment of cholelithiasis and nephrolithiasis respectively.

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.

We have heard about the exciting progress and many unresolved issues with regard to the chemical basis for olfactory reception and transduction. Can we have questions from the floor?

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.

Wine is a high-value alcoholic beverage welcomed by consumers because of its flavor and nutritional value. The key information on wine bottle label is the basis of consumers' choice, which also becomes a target for manufacturers to adulterate, including geographical origin, grape variety and vintage. With the improvement of wine adulteration technology, modern technological means are needed to solve the above mentioned problems. The chemical basis of wine determines the type of technique used. Detection technology can be subdivided into four groups: mass spectrometry techniques, spectroscopic techniques, chromatography techniques, and other techniques. Multivariate statistical analysis of the data was performed by means of chemometrics methods. This paper outlines a series of procedures for wine classification and identification, and classified the analytical techniques and data processing methods used in recent years with listing their principles, advantages and disadvantages to help wine researchers choose appropriate methods to meet the challenge and ensure wine traceability and authenticity.

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.

Potassium channels are present in every living cell and essential to setting up a stable, non-zero transmembrane electrostatic potential which manifests the off-equilibrium livelihood of the cell. They are involved in other cellular activities and regulation, such as the controlled release of hormones, the activation of T-cells for immune response, the firing of action potential in muscle cells and neurons, etc. Pharmacological reagents targeting potassium channels are important for treating various human diseases linked to dysfunction of the channels. High-resolution structures of these channels are very useful tools for delineating the detailed chemical basis underlying channel functions and for structure-based design and optimization of their pharmacological and pharmaceutical agents. Structural studies of potassium channels have revolutionized biophysical understandings of key concepts in the field - ion selectivity, conduction, channel gating, and modulation, making them multi-modality targets of pharmacological regulation. In this chapter, I will select a few high-resolution structures to illustrate key structural insights, proposed allostery behind channel functions, disagreements still open to debate, and channel-lipid interactions and co-evolution. The known structural consensus allows the inference of conserved molecular mechanisms shared among subfamilies of K+ channels and makes it possible to develop channel-specific pharmaceutical agents.

Metal-organic frameworks (MOFs) allow compositional and structural diversity beyond conventional solid-state materials. Their modular structure and extraordinarily broad chemical and topological variety can be translated into property tunability. This, in turn, has motivated their investigation as materials for numerous potential applications. However, the deployment of MOFs is held back by a lack of long-term stability under humid conditions. In this chapter, we summarize some of the research efforts toward imparting hydrophobicity on MOFs to kinetically block water from reacting with the MOFs and thereby enhance their tolerance toward humidity. For each functionalization strategy, we first describe its chemical basis along with the requirements for its successful implementation. We then present a small number of examples, with the emphasis on those that convey the underlying concepts to achieve the desired properties. The examples, however, are only illustrative, and a significant body of work exists. Emphasis is also placed on further applications as the integrated hydrophobicity influences the potential for MOFs in gas separation, environmental remediation, and catalytic applications.

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.

Covalent organic frameworks offer a molecular platform for integrating organic units into periodically ordered yet extended two- and three-dimensional polymers to create topologically well-defined polygonal lattices and built-in discrete micropores and/or mesopores. This polymer architecture is unique as it enables predesigning both primary- and high-order structures, greatly enhancing our capabilities of designing organic materials to produce predictable structures and to achieve unique properties and functions. Progress over the past 15 years in the design, synthesis and functional exploration of COFs has successively established the basis of the COF field and COFs have shown the great potential of chemistry in developing a class of amazing organic materials. In this review, we focus on analysing the historic developments of COFs to uncover a full materials and application picture by providing comprehensive yet clear guidance for molecular design, synthetic control and functional exploration. We scrutinise the structural components of COFs including building blocks, reactive sites and functional groups with the aim of finding the origins of structural designability and diversity, as well as multiple functionalities. We disclose strategies for designing and synthesising frameworks to construct various tailor-made interfaces, and for exploring skeletons and pores to design properties and functions. With well-defined skeletons, pores and interfaces that offer a chemical basis to trigger and control interactions with photons, excitons, phonons, polarons, electrons, holes, spins, ions and molecules, we illustrate the current status of our understandings of structure-property correlations, and unveil the principles for establishing a regime to design unique functions that originate from and are inherent to structures. We predict the key central issues in design and synthesis, the challenges in functional design and the future directions from the perspectives of chemistry, physics and materials science.

Nowadays, computational approaches have drawn more and more attention when exploring the relationship between sweetness and chemical structure instead of traditional experimental tests. In this work, we proposed a novel multi-layer sweetness evaluation system based on machine learning methods. It can be used to evaluate sweet properties of compounds with different chemical spaces and categories, including natural, artificial, carbohydrate, non-carbohydrate, nutritive and non-nutritive ones, suitable for different application scenarios. Furthermore, it provided quantitative predictions of sweetness. In addition, sweetness-related chemical basis and structure transforming rules were obtained by using molecular cloud and matched molecular pair analysis (MMPA) methods. This work systematically improved the data quality, explored the best machine learning algorithm and molecular characterizing strategy, and finally obtained robust models to establish a multi-layer prediction system (available at: https://github.com/ifyoungnet/ChemSweet ). We hope that this study could facilitate food scientists with efficient screening and precise development of high-quality sweeteners.

[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.