Important Chemical Components Research Articles

Analysis of sediment re-formation factors after ginseng beverage clarification based on XGBoost machine learning algorithm

The aim of this study was to explore the sediment re-formation factors of ginseng beverages subjected to four clarification ways (11 subgroups) including the ethanol precipitation, enzymatic treatment, clarifier clarification, and Hollow Fiber Column (HFC) methods, based on the Extreme Gradient Boosting (XGBoost) model. The results showed that the clarity of the ginseng beverages was significantly improved by all the clarification treatments, but still formed sediment after storage. HFC method exhibited the highest transmittance, the least sediment, and stronger antioxidant activity in the clarification treatment groups. According to the results of chemical composition analyses and partition coefficients, carbohydrates, saponins, proteins and metal elements were involved in varying degrees in the re-formation of the sediments in ginseng beverage after clarification. Based on the above data, the XGBoost model predicted that protein, Rd, Na, K, and total saponins were the five most important chemical components affecting the sediment re-formation in ginseng beverages.

Effect of D-mannitol and Gibberellic Acid on Physiological Parameters, Early Seedling Growth Characteristics, and Some of the Most Important Chemical Components of Barberry (Berberis vulgaris L.)

Background: One of the important medicinal plants and agricultural products in Asia, particularly in Iran, is barberry, and both salinity and drought can cause osmotic or ionic imbalance in plant cells. In order to study the impacts of D-Mannitol and gibberellic acid on seed germination, physiological parameters, early seedling growth characteristics, and some of the most important chemical ingredients of barberry, one experiment is designed. Methods: The experimental design was Completely Randomized Design (CRD) with three replicates, and drought stress was done by D-mannitol at various stress levels, namely, 0 MPa, 40 MPa, and 80 MPa, and the reaction of studied cultivar was assessed on the basis of experimental characteristics associated to germination and seedling growth, and Gibberellic acid treatments were 0 mgL-1, 300 mgL-1, 600 mgL-1, and 900 mgL-1. Results: The effects of D-mannitol were significant in germination percentage, germination rate, seedling vigor index, chlorophyll a, total chlorophyll, leaf dry weight and total sugar. Experimental treatments such as germination percentage, germination rate, and total chlorophyll were also influenced by the application of gibberellic acid. The interaction between D-mannitol and gibberellic acid had significant effect on peroxidase activity. The highest germination percentage, germination rate, seedling vigor index, catalase activity, peroxide activity, and Chlorophyll a were obtained for 0 MPa application of D-Mannitol, followed by usage of 40 MPa, and 80 Mpa, respectively. The maximum total chlorophyll, relative water content, and leaf dry weight were also related to control treatment (0 MPa D-Mannitol), while the higher values of proline content, carotenoids and total sugar were obtained for 80 MPa application of D-Mannitol. The maximum values of germination rate, germination percentage, seedling vigor index, peroxidase activity, and chlorophyll a were related to control treatment (0 mgL-1 gibberellic acid), and the highest CAT activity was related to the application of 300 mgL-1 gibberellic acid. The highest total chlorophyll content and relative water content were related to 0 mgL-1 gibberellic acid, while the maximum praline content and leaf dry weight were obtained for the application of 600 mgL-1 and 0 mgL-1 gibberellic acid. There was not any significant difference in carotenoids between gibberellic acid treatments, while the application of 900 mgL-1 gibberellic acid obtained the highest value of total sugar of barberry. Conclusion: Conclusively, on the basis of the results, the application of 80 MPa D-Mannitol and 600 mgL-1 could be recommended as they can increase the absorption of nutrients and water.

Disturbance alters soil organic carbon content and stability in Carex tussock wetland, Northeast China

With the intensification of climate change and human activities, wetland ecosystem and their carbon pool function have been seriously compromised. To determine the soil organic carbon pool composition and stability response to wetland disturbance, three disturbed (grazing, mowing, invasion) and two undisturbed Carex tussock wetlands were investigated in Momoge Wetland, northeast China. The results showed that the disturbance significantly reduced the soil organic carbon content under hummock, but effectively promoted organic carbon storage in surface soil in hummock interspace. In disturbed wetlands, relative abundance of aromatic-C, asymmetric aliphatic-C, polysaccharide-C and clay minerals, and organic carbon stability significantly declined. Furthermore, asymmetric aliphatic-C and polysaccharide-C were the most important organic carbon chemical components affecting SOC stability under hummock and in hummock interspace. Disturbance facilitated the effects of pH, TP and minerals on organic carbon stability, with pH being the most important. These findings improved our understanding of the composition and stability of carbon pools in disturbed wetlands.

Renal toxicity of Aconitum plants? A study based on a new mass spectrometry scanning strategy and computer virtual screening.

Radix Aconiti Lateralis (Fuzi), a mono-herbal preparation of Aconitum herbs in the genus Aconitum, is commonly used in traditional Chinese medicine (TCM) to treat critical illnesses. The curative effect of Fuzi is remarkable. However, the toxic effects of Fuzi are still a key clinical focus, and the substances inducing nephrotoxicity are still unclear. Therefore, this study proposes a research model combining "in vitro and in vivo component mining-virtual multi-target screening-active component prediction-literature verification" to screen potential nephrotoxic substances rapidly. The UHPLC-Q-Exactive-Orbitrap MS analysis method was used for the correlation analysis of Fuzi's in vitro-in vivo chemical substance groups. On this basis, the key targets of nephrotoxicity were screened by combining online disease databases and a protein-protein interaction (PPI) network. The computer screening technique was used to verify the binding mode and affinity of Fuzi's components with nephrotoxic targets. Finally, the potential material basis of Fuzi-induced nephrotoxicity was screened. Eighty-one Fuzi components were identified. Among them, 35 components were absorbed into the blood. Based on the network biology method, 21 important chemical components and three potential key targets were screened. Computer virtual screening revealed that mesaconine, benzoylaconine, aconitine, deoxyaconitine, hypaconitine, benzoylhypaconine, benzoylmesaconine, and hypaconitine may be potential nephrotoxic substances of Fuzi. Fuzi may interact with multiple components and targets in the process of inducing nephrotoxicity. In the future, experiments can be designed to explore further. This study provides a reference for screening Fuzi nephrotoxic components and has certain significance for the safe use of Fuzi.

Determination of essential oil components of Ammi L. genus in Türkiye and their effects on some storage pests

Effects of essential oil components obtained by hydrodistillation of Ammi genus members (Ammi majus L., Ammi visnaga L. (Lam.)), which have important chemical and active components were investigated against two important storage pests; fig borer Cadra cautella (Walker) (Lepidoptera: Pyralidae) and flour moth Ephestia kuehniella Zeller (Lepidoptera: Pyralidae). A total of 23 and 14 components were detected in A. majus and A. visnaga, respectively, and the product yield was found to be 96.05%, 82.53%. Among them, the major components for A. majus are 2 heptadecanone, benzoic acid, 2 pentadecanone while for A. visnaga they are linalol, nonadecane, carvacrol. Essential oil of A. visnaga extended the adult emergence times in E. kuehniella and C. cautella while the increase in pupation time was found statistically significant only in E. kuehniella. A. visnaga essential oil reduced the adult life span in E. kuehniella at the highest dose while a decrease was detected in both doses applied in C. cautella. Adult weight and number of eggs decreased due to the application of A. visnaga in both insects. Also, alterations were observed in the adult emergence, pupation time, and pupal period. In E. kuehniella and C. cautella, adult life spans, weights and egg production of females showed statistically significant decreases depending on the application of A. majus essential oil. The findings obtained within the scope of the current study reveal that the essential oils of A. majus and A. visnaga species have the potential to be used in the control of storage pest insects.

Mechanism Exploration of the Effect of Polyamines on the Polishing Rate of Silicon Chemical Mechanical Polishing: A Study Combining Simulations and Experiments.

Polyamines have become important chemical components used in several integrated circuit manufacturing processes, such as etching, chemical mechanical polishing (CMP), and cleaning. Recently, researchers pointed out that polyamines can be excellent enhancers in promoting the material removal rate (MRR) of Si CMP, but the interaction mechanism between the polyamines and the silicon surface has not been clarified. Here, the micro-interaction mechanisms of polyamines, including ethylenediamine (EDA), diethylenetriamine (DETA), triethylenetetramine (TETA), tetraethylenepentamine (TEPA), and pentaethylenehexamine (PEHA), with the Si(1, 0, 0) surface were investigated through molecular dynamics (MD) simulations using the ReaxFF reactive force field. Polyamines can adsorb onto the Si(1, 0, 0) surface, and the adsorption rate first accelerates and then tends to stabilize with the increase in the quantity of -CH2CH2NH-. The close connection between the adsorption properties of polyamines and the polishing rate has been confirmed by CMP experiments on silicon wafers. A comprehensive bond analysis indicates that the adsorption of polyamines can stretch surface Si-Si bonds, which facilitates subsequent material removal by abrasive mechanical wear. This work reveals the adsorption mechanism of polyamines onto the silicon substrate and the understanding of the MRR enhancement in silicon CMP, which provides guidance for the design of CMP slurry.

A review of the biological activities of lactoferrin: mechanisms and potential applications.

Lactoferrin, a multifunctional iron-binding protein found in milk and other body fluids, possesses numerous biological activities. The functional activity of lactoferrin lies not only in its iron-binding capacity but also in the molecular mechanisms by which it can affect important chemical components in the host. However, the molecular mechanisms underlying these activities remain unelucidated. In this paper, we review the structure, properties, and contents of different lactoferrin milk sources. The different biological activities, namely antibacterial, antiviral, immunomodulatory, anti-inflammatory, bone regeneration, and improved metabolic disorder bioactivities, and the associated potential mechanisms of lactoferrin are summarized with the aim of providing a reference for the development of lactoferrin-related products.

Screening of the activity of sixty essential oils against plasmodium early mosquito stages in vitro and machine learning analysis reveals new putative inhibitors of malaria parasites

Malaria, an infectious disease with a tremendous impact on human health is caused by Plasmodium parasites, and transmitted by Anopheles mosquitoes. New approaches to control the disease involve transmission blocking strategies aiming to target the parasite in the mosquito. Here, we investigated the putative inhibitory activity of essential oils and their components on the early mosquito stages of the parasite. We employed an in vitro assay of gametocyte-to-ookinete development of the rodent model parasite Plasmodium berghei combined with high content screening. 60 essential oils with known composition were tested. The results revealed that fifteen EOs had inhibitory activity. Furthermore, a machine learning approach was used to identify the putative inhibitory components. Five of the most important chemical components indicated by the machine learning-based models were actually confirmed by the experimental approach. This combined approach was used for the first time to identify the potential transmission blocking activity of essential oils and single components at the zygote and ookinete stages.

Mechanism of Zhongfeng Xingnao Decoction in improving microcirculatory disorders in cerebral hemorrhage based on network pharmacology and molecular docking techniques

This study aimed to explore the mechanism of Zhongfeng Xingnao Decoction(ZFXN) in intervening microcirculatory di-sorders in cerebral hemorrhage by network pharmacology and molecular docking techniques. The information on the components of ZFXN was obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) database, and the predicted targets of chemical components were obtained from PubChem and SwissTargetPrediction. The relevant targets of cerebral hemorrhage and microcirculatory disorders were collected from the GeneCards database, and the common targets of the components and diseases were analyzed by the Database for Annotation, Visualization, and Integrated Discovery(DAVID) for Gene Ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) enrichment analyses. Visualization of the correlation network was carried out using Cytoscape software to further screen important chemical components for molecular docking prediction with disease targets. The animal experiment validation was performed using modified neurological severity score(mNSS), enzyme-linked immunosorbent assay(ELISA), quantitative real-time polymerase chain reaction(qRT-PCR), immunofluorescence, and Western blot to detect the effects of ZFXN intervention in mice with cerebral hemorrhage. The results showed that there were 31 chemical components and 856 targets in the four drugs contained in ZFXN, 173 targets for microcirculatory disorders in cerebral hemorrhage, and 57 common targets for diseases and components. The enrichment analysis showed that common targets were mainly involved in biological processes, such as cell proliferation and apoptosis, and signaling pathways, such as tumor pathway, viral infection, phosphoinositide-3-kinase/protein kinase B(PI3K/AKT) signaling pathway, and mitogen-activated protein kinase(MAPK) signaling pathway. Molecular docking results revealed that the common components β-sitosterol of Rhei Radix et Rhizoma, Notoginseng Radix et Rhizoma, and Ginseng Radix et Rhizoma Rubra showed good docking with proto-oncogene tyrosine-protein kinase(SRC), signal transducer and activator of transcription 3(STAT3), phosphoinositide-3-kinase catalytic alpha polypeptide gene(PIK3CA), recombinant protein tyrosine phosphatase non receptor type 11(PTPN11), AKT1, epidermal growth factor receptor(EGFR), calcium adhesion-associated protein beta 1(CTNNB1), vascular endothelial growth factor A(VEGFA), and tumor protein p53(TP53). Moreover, sennoside E of Rhei Radix et Rhizoma showed good docking with MAPK1. The results revealed that the ZFXN relieved the neural injury in mice with cerebral hemorrhage, decreased the expression of S100 calcium-binding protein B(S100β), neuron specific enolase(NSE), matrix metalloproteinase 9(MMP9), tumor necrosis factor α(TNF-α), interleukin 1β(IL-1β), SRC, EGFR, CTNNB1, VEGFA, TP53, glial fibrillary acidic protein(GFAP), and leukocyte differentiation antigen 86(CD86), and increased the expression of p-PI3K, p-AKT, and zona occludens 1(ZO-1). The results indicate that ZFXN may inhibit neuronal apoptosis and inflammatory response through PI3K/AKT/p53 pathway to protect the blood-brain barrier, thereby slowing down microcirculatory impairment in cerebral hemorrhage.

Study of the polysaccharide production by the microalgae C-1509 Nannochloris sp. Naumann

Biologically active compounds, including polysaccharides isolated from microalgae, have various properties. Although Nannochloropsis spp. have the potential to produce secondary metabolites important for biotechnology, only a small part of the research on these microalgae has focused on their ability to produce polysaccharide fractions. This study aims to evaluate the physicochemical growth factors of Nannochloropsis spp. microalgae, which ensure the maximum accumulation of polysaccharides, as well as to optimize the parameters of polysaccharide extraction. The optimal nutrient medium composition was selected to maximize biomass and polysaccharide accumulation. The significance of selecting the extraction module and extraction temperature regime, as well as the cultivation conditions (temperature and active acidity value) is emphasized. Important chemical components of polysaccharides responsible for their biological activity were identified

The chemistry and activity-orientedcharacterization of isoflavones difference between roots of Pueraria lobata and P. thomsonii guided by feature-based molecular networking.

Isoflavones are important chemical components in Pueraria species with various biological activities. This study proposed an integrated strategy combining feature-based molecular networking (FBMN), chemometrics and activity evaluation for isoflavone analysis in the roots of P. lobate (PLR) and P. thomsonii (PTR). Based on the strategy, a total of 68 isoflavones were annotated in the two Pueraria species, and 11 significant difference isoflavones between PLR and PTR were identified by chemometric methods. Additionally, the correlation coefficient between the characteristic isoflavones and hypoglycemic activity were calculated, and 7 isoflavones were further confirmed as bioactive marker compounds. This approach provided guidance for the discovery of active markers among different products.

In Vitro Antioxidant and In Vivo Antigenotoxic Features of a Series of 61 Essential Oils and Quantitative Composition-Activity Relationships Modeled through Machine Learning Algorithms.

The antioxidant activity of essential oils (EOs) is an important and frequently studied property, yet it is not sufficiently understood in terms of the contribution of EOs mixtures' constituents and biological properties. In this study, a series of 61 commercial EOs were first evaluated as antioxidants in vitro, following as closely as possible the cellular pathways of reactive oxygen species (ROS) generation. Hence, EOs were assessed for the ability either to chelate metal ions, thus interfering with ROS generation within the respiratory chain, or to neutralize 2,2-diphenyl-1-picrylhydrazyl (DPPH•) and lipid peroxide radicals (LOO•), thereby halting lipid peroxidation, as well as to neutralize 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid cation radicals (ABTS•+) and hydroxyl radicals (OH•), thereby preventing the ROS species from damaging DNA nucleotides. Showing noteworthy potencies to neutralize all of the radicals at the ng/mL level, the active EOs were also characterized as protectors of DNA double strands from damage induced by peroxyl radicals (ROO•), emerging from 2,2'-azobis-2-methyl-propanimidamide (AAPH) as a source, and OH•, indicating some genome protectivity and antigenotoxicity effectiveness in vitro. The chemical compositions of the EOs associated with the obtained activities were then analyzed by means of machine learning (ML) classification algorithms to generate quantitative composition-activity relationships (QCARs) models (models published in the AI4EssOil database available online). The QCARs models enabled us to highlight the key features (EOSs' chemical compounds) for exerting the redox potencies and to define the partial dependencies of the features, viz. percentages in the mixture required to exert a given potency. The ML-based models explained either the positive or negative contribution of the most important chemical components: limonene, linalool, carvacrol, eucalyptol, α-pinene, thymol, caryophyllene, p-cymene, eugenol, and chrysanthone. Finally, the most potent EOs in vitro, Ylang-ylang (Cananga odorata (Lam.)) and Ceylon cinnamon peel (Cinnamomum verum J. Presl), were promptly administered in vivo to evaluate the rescue ability against redox damage caused by CCl4, thereby verifying their antioxidant and antigenotoxic properties either in the liver or in the kidney.

Effect of selected doses of ethanol extract of Seidlitzia rosmarinus leaves on serum total cholesterol (TC) concentration in male rats

This study was carried out on the chemical extract of leaves of the plant of Al-Shinan and was aimed at the most important chemical components of plant leaves, and quantitative determination major phytochemicals then tested on laboratory animals to know the most effective dose in reducing the concentration of total cholesterol in the serum blood of experimental animals. The Chemical tests showed that the leaves contain alkaloids, clicosides, phenols, flavinoids, soap and tannins. On the other hand, the total value of the yield of the ethanolic extract was 18.92%. and the results also showed the extract contained 1.112% phenol, 0.393% flavonoids and 1.5225% soap. In order to extract the most effective dose of the extract of this study, thirty mature male rats were selected and divided into five equal groups. The first was considered as a control group and only the distilled water was administered and the other groups were given 100,200,300 and 400 mg of crude ethanol / kg body weight. For four weeks. After two and four weeks of treatment, the results of the total cholesterol concentration measurements of the animals' forbidden blood samples for more than eight hours showed that the 200 mg / kg B.W. dose caused the highest reduction in total cholesterol concentration.

Antifungal Activity of Bioactive Compounds Produced by the Endophytic Fungus Paecilomyces sp. (JN227071.1) against Rhizoctonia solani.

Biologically active natural compounds are molecules produced by plants or plant-related microbes, such as endophytes. Many of these metabolites have a wide range of antimicrobial activities and other pharmaceutical properties. This study aimed to evaluate (in vitro) the antifungal activities of the secondary metabolites obtained from Paecilomyces sp. against the pathogenic fungus Rhizoctonia solani. The endophytic fungus Paecilomyces was isolated from Moringa oleifera leaves and cultured on potato dextrose broth for the production of the fungal metabolites. The activity of Paecilomyces filtrate against the radial growth of Rhizoctonia solani was tested by mixing the filtrate with potato dextrose agar medium at concentrations of 15%, 30%, 45%, and 60%, for which the percentages of inhibition of the radial growth were 37.5, 50, 52.5, and 56.25%, respectively. The dual culture method was conducted on PDA medium to observe the antagonistic nature of the antibiotic impacts of Paecilomyces sp. towards the pathogenic fungus. The strength of the antagonistic impacts was manifested by a 76.25% inhibition rate, on a scale of 4 antagonistic levels. Ethyl acetate extract of Paecilomyces sp. was obtained by liquid-liquid partition of the broth containing the fungus. Gas chromatography-mass spectrometry (GC-MS) analysis identified the presence of important chemical components e.g., (E) 9, cis-13-Octadecenoic acid, methyl ester (48.607), 1-Heptacosanol, 1-Nonadecene, Cyclotetracosane (5.979), 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester, di-sec-butyl phthalate (3.829), 1-Nonadecene, n-Nonadecanol-1, Behenic alcohol (3.298), n-Heptadecanol-1, 1-hexadecanol, n-Pentadecanol (2.962), Dodecanoic acid (2.849), 2,3-Dihydroxypropyl ester, oleic acid, 9-Octadecenal, and (Z)-(2.730). These results suggest that secondary metabolites of the endophytic Paecilomyces possess antifungal properties and could potentially be utilized in various applications, such as environmental protection and medicine.

Analisis Mutu Fisik dan Kimia serta Uji Aktivitas Antioksidan Teh Cascara dari Kulit Kopi Arabika (Coffea arabica L.) Asal Papua

Several important chemical components are still present in coffee skin, although they have not yet been put to much use. This study aims to determine the physical and chemical quality as well as the antioxidant activities of cascara tea, which is produced from the skin of Papuan arabica coffee. Coffee skins are gathered by The Highland Roastery Café from several Papuan coffee producers. Cascara is used to make tea, which is packaged in tea bags after being sun-dried. The analysis of physical and chemical quality is in accordance with SNI 3753: 2014. Physical and chemical quality parameters for tea include the condition of the steeping water, moisture content, ash content, crude fiber, phytochemicals, polyphenols, and caffeine levels. It is possible to measure antioxidant activity using the DPPH technique. The physical and chemical characteristics of cascara tea manufactured from Papuan arabica coffee skins are as follows: typical brewing water conditions, moisture content, total ash content, and crude fiber are all 13.00 ± 0.11%, 10.96 ± 0.12%, and 40.55 ± 0.14%, respectively. Phytochemical screening showed that cascara tea contains alkaloids, terpenoids, saponins, and polyphenols, with a total polyphenol content of 1.33 ± 0.05% and caffeine of 0.44 ± 0.05%. Cascara Papua tea exhibits strong levels of antioxidant activity with an IC50 of 13.96 ppm. Therefore, it can be concluded that cascara tea, which is made from arabica coffee skins from Papua and sun-dried, has a physical and chemical quality that complies with the standards. and can be used as an antioxidant beverage to increase endurance. Key words: cascara; coffee skin; arabica coffee; physical and chemical quality; antioxidant.

Effects of Soil Physical and Chemical Properties on the Quality of Nanjing ‘Yuhua’ Tea, a Type of Famous Green Tea

Tea has become one of the most popular drinks worldwide because of its special taste and health benefits. ‘Yuhua’ tea is a famous specialty of Nanjing, China, a green tea produced from Camelia sinensis. It belongs to the green tea category and is one of the top ten most famous teas in China. The physical and chemical properties of soil are very important to the quality of tea. However, at present, there are few instances of research on the soil of the ‘Yuhua’ tea cultivation area. To provide the theoretical basis for improving the final quality of ‘Yuhua’ tea by soil management measures, the effects of the soil’s physical and chemical properties on the contents of important chemical components (free amino acids, tea polyphenols, and caffeine) of ‘Yuhua’ tea in three different cultivation areas in Nanjing were studied. The quality of ‘Yuhua’ tea is greatly influenced by the physical and chemical properties of the soil in which the tea plant grows. The free amino acid content and tea polyphenol content of tea leaves were significantly and negatively correlated with soil bulk density, pH, and water-soluble calcium content, while a significantly positive correlation was noticed between the two criteria and soil effective nitrogen, phosphorus, and potassium content. Additionally, the growth of the tea tree will be hampered and perhaps stressed if the soil’s helpful mineral concentration is too low. The tea tree may produce more caffeine as a result, which could lower the quality of the tea leaves. Therefore, implementing targeted soil management techniques is the key to promoting tea tree growth and improving tea quality. This study laid the foundation for the adoption of corresponding soil management measures to improve the quality of ‘Yuhua’ tea.

Spiking Neural P Systems With Enzymes.

The neurotransmitter is a chemical substance that transmits information between neurons. Its metabolic process includes four links: synthesis, storage, release and inactivation. As one of the important chemical components of neurotransmitters, acetylcholine is synthesized under the catalysis of acetylcholine coenzyme A and choline acetylase. Inspired by the biological fact that enzymes exist in neurons and that enzymes are involved in neurotransmitter synthesis, we propose spiking neural P systems with enzymes (SNPE). Different from the previous spiking neural P systems and their variants, each neuron of SNPE contains two classes of objects, and each spiking rule has the participation of enzymes. In addition, the number of spikes and enzymes in a neuron can also serve as a consumption condition for controlling whether a reaction (rule execution) occurs. When the number of enzymes meets the requirements of a specific biochemical reaction, the number of occurrences of the reaction can also be controlled. As number generation and acceptance devices, the proposed SNPE systems are proved to be Turing universal. In addition, 61 neurons are used to construct an SNPE system that realizes function computation, which proves the Turing universality in this mode. Finally, we also explore using a uniform SNPE model to solve the subset sum problem and compare it with the standard SN P and its several variants.

Spatio-temporal characteristics and source apportionment of water-soluble organic acids in PM2.5 in the North China Plain

Water-soluble organic acids (WSOAs) are important chemical components of fine particulate matter (PM2.5). WSOAs can aggravate PM2.5 pollution and contribute to the acidity of aerosol and rain. PM2.5 pollution in the North China Plain (NCP) has been extensively researched. However, with the decrease in PM2.5 and enhancement of atmospheric oxidation in the NCP, it is unclear how the amount and source of WSOAs in ambient PM2.5 change. In this study, we investigated WSOAs in PM2.5 from 2018 to 2019 at urban and rural sites in the NCP. Our results showed that WSOAs accounted for 0.8% of the PM2.5 mass with a dominance of oxalic acid (OA), followed by formic acid (FA) and methanesulfonic acid (MSA). High MSA concentrations at inland sites, such as Yucheng, indicated that MSA in PM2.5 primarily originated from anthropogenic activities rather than marine sources, as previously inferred. WSOAs in ambient PM2.5 were comparable at rural and urban sites with 0.73 ± 0.46 μg/m³ and 0.66 ± 0.40 μg/m³, respectively. The secondary transformation of pollutants from coal combustion and vehicle exhaust emissions was the major WSOAs source, with an average contribution of 70% at all sites. Photochemical oxidation played a stronger role in WSOAs transformation than aqueous oxidation. The potential source contribution function analysis revealed that southern Hebei and central Shandong provinces were potential source areas for WSOAs in the NCP. In the future, the integrated regional control of precursor and oxidant emissions will be important in the NCP.

Exploring the mechanism of action of Xuanfei Baidu granule (XFBD) in the treatment of COVID-19 based on molecular docking and molecular dynamics.

PurposeThe Corona Virus Disease 2019 (COVID-19) pandemic has become a challenge of world. The latest research has proved that Xuanfei Baidu granule (XFBD) significantly improved patient’s clinical symptoms, the compound drug improves immunity by increasing the number of white blood cells and lymphocytes, and exerts anti-inflammatory effects. However, the analysis of the effective monomer components of XFBD and its mechanism of action in the treatment of COVID-19 is currently lacking. Therefore, this study used computer simulation to study the effective monomer components of XFBD and its therapeutic mechanism.MethodsWe screened out the key active ingredients in XFBD through TCMSP database. Besides GeneCards database was used to search disease gene targets and screen intersection gene targets. The intersection gene targets were analyzed by GO and KEGG. The disease-core gene target-drug network was analyzed and molecular docking was used for verification. Molecular dynamics simulation verification was carried out to combine the active ingredient and the target with a stable combination. The supercomputer platform was used to measure and analyze the number of hydrogen bonds, the binding free energy, the stability of protein target at the residue level, the solvent accessible surface area, and the radius of gyration.ResultsXFBD had 1308 gene targets, COVID-19 had 4600 gene targets, the intersection gene targets were 548. GO and KEGG analysis showed that XFBD played a vital role by the signaling pathways of immune response and inflammation. Molecular docking showed that I-SPD, Pachypodol and Vestitol in XFBD played a role in treating COVID-19 by acting on NLRP3, CSF2, and relieve the clinical symptoms of SARS-CoV-2 infection. Molecular dynamics was used to prove the binding stability of active ingredients and protein targets, CSF2/I-SPD combination has the strongest binding energy.ConclusionFor the first time, it was found that the important active chemical components in XFBD, such as I-SPD, Pachypodol and Vestitol, reduce inflammatory response and apoptosis by inhibiting the activation of NLRP3, and reduce the production of inflammatory factors and chemotaxis of inflammatory cells by inhibiting the activation of CSF2. Therefore, XFBD can effectively alleviate the clinical symptoms of COVID-19 through NLRP3 and CSF2.

River Winds and Transport of Forest Volatiles in the Amazonian Riparian Ecoregion.

Volatile organic compounds (VOCs) emitted from forests are important chemical components that affect ecosystem functioning, atmospheric chemistry, and regional climate. Temperature differences between a forest and an adjacent river can induce winds that influence VOC fate and transport. Quantitative observations and scientific understanding, however, remain lacking. Herein, daytime VOC datasets were collected from the surface up to 500 m over the "Rio Negro" river in Amazonia. During time periods of river winds, isoprene, α-pinene, and β-pinene concentrations increased by 50, 60, and 80% over the river, respectively. The concentrations at 500 m were up to 80% greater compared to those at 100 m because of the transport path of river winds. By comparison, the concentration of methacrolein, a VOC oxidation product, did not depend on river winds or height. The differing observations for primary emissions and oxidation products can be explained by the coupling of timescales among emission, reaction, and transport. This behavior was captured in large-eddy simulations with a coupled chemistry model. The observed and simulated roles of river winds in VOC fate and transport highlight the need for improved representation of these processes in regional models of air quality and chemistry-climate coupling.