A Machine-Learning Approach for the Prediction of Fly-Ash Concrete Strength

The composite exciter and the CaO to Na_(2)SO_(4) dosing ratios are known to have a strong impact on the mechanical strength offly-ash concrete.In the present study a hybrid approach relying on experiments and a machine-learn-ing technique has been used to tackle this problem.The tests have shown that the optimal admixture of CaO and Na_(2)SO_(4) alone is 8%.The best 3D mechanical strength offly-ash concrete is achieved at 8%of the compound activator;If the 28-day mechanical strength is considered,then,the best performances are obtained at 4%of the compound activator.Moreover,the 3D mechanical strength offly-ash concrete is better when the dosing ratio of CaO to Na_(2)SO_(4) in the compound activator is 1:1;the maximum strength offly-ash concrete at 28-day can be achieved for a 1:1 ratio of CaO to Na_(2)SO_(4) by considering a 4%compound activator.In this case,the compressive andflexural strengths are 260 MPa and 53.6 MPa,respectively;the mechanical strength offly-ash concrete at 28-day can be improved by a 4:1 ratio of CaO to Na_(2)SO_(4) by considering 8%and 12%compound excitants.It is shown that the predictions based on the aforementioned machine-learning approach are accurate and reliable.

Comparative Analysis of the Photosynthetic Characteristics and Active Compounds of Semiliquidambar cathayensis Chang Heteromorphic Leaves

In the present study,the variation patterns of leaf shape in different populations of individual Semiliquidambar cathayensis plants were analyzed to investigate the relationship among leaf shape variation,photosynthetic properties,and active compounds to understand the genetic characteristics of S.cathayensis and screen elite germplasms.The leaf shape of 18 offspring from three natural S.cathayensis populations was analyzed to investigate the level of diversity and variation patterns of leaf shape.Furthermore,photosynthetic pigment content,physiological parameters of photosynthesis,and the active compounds in leaves of different shapes were determined.Statistical analysis showed that the leaf shape variation in S.cathayensis indicated a high level of genetic diversity among and within the populations.Cluster analysis showed that the three natural populations formed two clusters,one whose offspring was dominated by entire leaves and another characterized by palmately trifoliate leaves.The differences in photosynthetic characteristics and active compounds of leaves of three different shapes were comprehensively evaluated using principal component analysis.Two principal components with a cumulative contribution rate of 92.768%were extracted,of which the highest comprehensive score was for asymmetrically lobed leaves.The leaf shape in different S.cathayensis germplasms exhibited distinct patterns,and there were some correlations between the photosynthetic properties and active compounds in leaves of different shapes.Thus,the leaf shape can be used to predict active compound content,and in turn,select varieties based on that purpose;it also provides a simple and effective method to classify S.cathayensis germplasms.

Treatment on Nature’s lap:Use of herbal products in the management of hyperglycemia

Diabetes mellitus(DM)is characterized by persistently elevated blood glucose concentration that lead to multisystem complications.There are about 400 medicinal plants cited to have a beneficial effect on DM.We must choose products wisely based on data derived from scientific studies.However,a major obstacle in the amalgamation of herbal medicine in modern medical practices is the lack of clinical data on its safety,efficacy and drug interaction.Trials of these herbal products often underreport the side effects and other crucial intervention steps deviating from the standards set by Consolidated Standards of Reporting Trials.Due to a lack of knowledge of the active compounds present in most herbal medicines,product standardization is difficult.Cost-effectiveness is another issue that needs to be kept in mind.In this mini-review,we focus on the antihyperglycemic effect of herbal products that are commonly used,along with the concerns stated above.

Medicinal plant activity on Helicobacter pylori related diseases

More than 50% of the world population is infected with Helicobacter pylori (H. pylori). The bacterium highly links to peptic ulcer diseases and duodenal ulcer, which was classified as a group I carcinogen in 1994 by the WHO. The pathogenesis of H. pylori is contributed by its virulence factors including urease, flagella, vacuolating cytotoxin A (VacA), cytotoxin-associated gene antigen (Cag A), and others. Of those virulence factors, VacA and CagA play the key roles. Infection with H. pylori vacA-positive strains can lead to vacuolation and apoptosis, whereas infection with cagA-positive strains might result in severe gastric inflammation and gastric cancer. Numerous medicinal plants have been reported for their anti-H. pylori activity, and the relevant active compounds including polyphenols, flavonoids, quinones, coumarins, terpenoids, and alkaloids have been studied. The anti-H. pylori action mechanisms, including inhibition of enzymatic (urease, DNA gyrase, dihydrofolate reductase, N-acetyltransferase, and myeloperoxidase) and adhesive activities, high redox potential, and hydrophilic/hydrophobic natures of compounds, have also been discussed in detail. H. pylori-induced gastric inflammation may progress to superficial gastritis, atrophic gastritis, and finally gastric cancer. Many natural products have anti-H. pylori-induced inflammation activity and the relevant mechanisms include suppression of nuclear factor-κB and mitogen-activated protein kinase pathway activation and inhibition of oxidative stress. Anti-H. pylori induced gastric inflammatory effects of plant products, including quercetin, apigenin, carotenoids-rich algae, tea product, garlic extract, apple peel polyphenol, and finger-root extract, have been documented. In conclusion, many medicinal plant products possess anti-H. pylori activity as well as an anti-H. pylori-induced gastric inflammatory effect. Those plant products have showed great potential as pharmaceutical candidates for H. pylori eradication and H. pylori induced related gastric disease prevention.

Solvent-free alkylation of dimethyl malonate using benzyl alcohols catalyzed by FeCl_3/SiO_2

Activated methylene compound such as dimethyl malonate reacted readily with benzylic alcohols in the presence of ferric chloride/silica gel mixture （FeCl3/SiO2） under microwave irradiation to produce benzylic derivative of dimethyl malonate in high yields in solvent-free condition. 2009 Mohammad Reza Shushizadeh. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

Tetramethylguanidium Lactate Ionic Liquid: Catalyst-free Medium for Michael Addition Reaction

A catalyst-free, facile and efficient Michael addition reaction of active methylene compounds as well as nitromethane with chalcones catalyzed by guanidinium lactate ionic liquid was done. A series of chalcones, nitromethane, and active methylene compounds were converted smoothly to the corresponding products in high yields. The simple procedure, very mild conditions, high yields, and reuse of the IL without any loss of catalytic activity make this protocol considerably attractive for academic researches and practical applications.

Knoevenagel Condensation Catalyzed by DBU Brnsted Ionic Liquid without Solvent

A protocol for the Knoevenagel condensation of aromatic aldehydes with methylene compounds catalyzed by task specifed ionic liquid 1,8-diazabicyclo[5.4.0]-undec-7-en-8-ium lactate under solvent-free conditions has been developed. The reactions proceed at ambient temperature and the work-up procedures are very simple. Good to excellent yields could be obtained. The ionic liuid could be simply prepared and recycled efficiently.

Network pharmacology-based strategy for predicting therapy targets of Sanqi and Huangjing in diabetes mellitus

BACKGROUND A comprehensive literature search shows that Sanqi and Huangjing(SQHJ)can improve diabetes treatment in vivo and in vitro,respectively.However,the combined effects of SQHJ on diabetes mellitus(DM)are still unclear.AIM To explore the potential mechanism of Panax notoginseng(Sanqi in Chinese)and Polygonati Rhizoma(Huangjing in Chinese)for the treatment of DM using network pharmacology.METHODS The active components of SQHJ and targets were predicted and screened by network pharmacology through oral bioavailability and drug-likeness filtration using the Traditional Chinese Medicine Systems Pharmacology Analysis Platform database.The potential targets for the treatment of DM were identified according to the DisGeNET database.A comparative analysis was performed to investigate the overlapping genes between active component targets and DM treatmentrelated targets.We constructed networks of the active component-target and target pathways of SQHJ using Cytoscape software and then analyzed the gene functions.Using the STRING database to perform an interaction analysis among overlapping genes and a topological analysis,the interactions between potential targets were identified.Gene Ontology(GO)function analyses and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were conducted in DAVID.RESULTS We screened 18 active components from 157 SQHJ components,187 potential targets for active components and 115 overlapping genes for active components and DM.The network pharmacology analysis revealed that quercetin,beta-sitosterol,baicalein,etc.were the major active components.The mechanism underlying the SQHJ intervention effects in DM may involve nine core targets(TP53,AKT1,CASP3,TNF,interleukin-6,PTGS2,MMP9,JUN,and MAPK1).The screening and enrichment analysis revealed that the treatment of DM using SQHJ primarily involved 16 GO enriched terms and 13 related pathways.CONCLUSION SQHJ treatment for DM targets TP53,AKT1,CASP3,and TNF and participates in pathways in leishmaniasis and cancer.

Synthesis,Crystal Structure and Antifungal Activity of 2-((2-Fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

The title compound 2-（（2-fluorobenzyl）thio）-5-（pyridin-4-yl）-1,3,4-oxadiazole（C_（14）H_（10）FN_3OS） was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system,space group P21/n with a = 11.541（16）,b = 8.226（12）,c = 13.683（19） ？,β = 94.872（17）o,V = 1294（3） ？~3,Z = 4 and R = 0.0648 for 2198 observed reflections with I 〉 2σ（I）. The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.

Use of Cladophora glomerata Extract against Multidrug Resistant Bacterial Pathogens

The antibacterial effect of the crude methanol extracts and purified fractions of Ctadophora glomerata （Linnaeus） Kutzing （Cladophoraceae） against multidrug resistant human pathogen were investigated. The test bacterial strains were Staphylococcus aureus, Pseudomonas aeruginosa, Streptococcus faecalis, Escherichia coli and S. typhimurium. Ethanol extract （0.5 mg/mL） of Cladophora glomerata inhibited growth of all the test organisms. Primary detection of active compounds showed that maeroalgae （Cladophora glomerata） containing flavonoids, alkaloids, phenols and tannins. Gas Chromatography-Mass Spectrometry was used to know the compounds which responsible of antibacterial activity and they were g-Pentadecanone that was found to be a major compound （42.67%） followed by 8-Octadecanone （22.43%） and Salicylic acid （20.04%） in addition to 10-hexadecaden （8.01%）. These findings suggest the possibility of using the Cladophora glomerata as a novel source of natural antimicrobial agents in pharmaceutical industries.

Ytterbium triflate hydrate catalyzed Michael addition and cyclocondensation of α,β-unsaturated ketones with active methylene compounds

Catalyzed by ytterbium（III） triflate hydrate [Yb（OTf）3.xH20], the Michael addition and cyclocondensation of α,β-unsaturated ketones with active methylene compounds to afford the 1,4-adducts and benzo[b]pyran derivatives, respectively were studied.

Activation of Carcinogenic Non-aminoazo Compounds iu Horseradish Peroxidase/H_2O_2 System

Eriochrome black T and Nitrosulfophenol S were advocated as the chemical models of carcinogenic non-aminoazo compounds. The main products of their oxidative cleavage in horseradish peroxidase/H2O2 system was identified as the benezenediazonium ion, the ultimate carcinogens, which could bind to DNA. The reaction conditions were investigated preliminarily. Some inhibitors and inducers of the reaction were discovered.

THE SECONDARY REACTION IN THE CONDENSATION OF 1-METHYL-2-METHYLTHIO-IMIDAZOLINE WITH ACTIVE METHYLENE COMPOUNDS

Mono-substituted heterocyclic ketene aminals are formed by the reaction of 1-methyl-2-methylthio-imidazoline with active methylene compounds containinq an acetyl or benzoyl group by the elimination of both a methylthio and an acyl group.This is resulted by the secondary reactio of the produced methanethiol to attack the more active carbonyl group.

Study on extracting alumina from fly ash by compound additive activation method

According to the chemical and mineral composition characteristics of the fly ash,alumina can be extracted from fly ash through the calcining method by using sodium carbonate and calcium carbonate additives.The effects on leaching rate of alumina have been investigated. The results showed that the fly ash can be activated effectively and the leaching rate of alumina can be improved to more than 92% through this method. The best process parameters were the ratio of raw materials,i. e. the material weight ratio of fly ash,calcium carbonate and sodium carbonate was 1. 0∶1. 2∶0. 9. The activating temperature was 850℃-900℃,activating time was 3 h. This process has a potential application prospect and improves the value of comprehensive utilization of fly ash.

Perspectives in application of biosensors for the modernization of traditional Chinese medicine

Biosensor is an instrument which is sensitive to biological material and converts its concentration into electrical signals.Organisms such as enzymes, antibodies, tissues, cells and so on can selectively identify specific substances. Thesemolecular recognition functions can be combined with the target, such as the binding of antibodies and antigens, and thebinding of enzymes to the substrate through the recognition process. Biosensor has the advantages of high specificity,high sensitivity, fast reaction speed, low cost and easy operation. It has wide application prospect in food, pharmacy,chemical industry, clinical examination, biomedicine, environmental monitoring and so on, especially as a newtechnology means, in the field of modern herbal medicine research influence. Studies have demonstrated that thebiosensing technology has been applied to, traditional Chinese medicine （TCM） targets, isolation and purification ofTCM, the mechanism of TCM, quality control of TCM, the active ingredients detection of TCM and other basicresearches. Biosensor technology has made an important contribution to the research of modern herbal medicine, and hasbecome a Hot-spot in future research.

Fungal Bioactive Compounds with Antiviral Effect

Basidial fungi have long been known as sources of antitumor compounds such as polysaccharides. Studies conducted by scientists from different countries demonstrate that polysaccharides and other fungal compounds （proteins, glycoproteins, terpenoids, melanins, nucleosides, etc.） exhibit antiviral activity against many viruses pathogenic for humans. The review presents data on the studied antiviral activities of higher basidial fungi against herpes, West Nile, influenza, human immunodeficiency and hepatitis viruses as well as orthopoxviruses including variola virus. Many species of basidial fungi and various classes of biologically active compounds obtained from them are capable of effectively inhibiting the development of viruses in cells and animals while possessing low toxicity. Biologically active compounds from the same fungal species can exhibit antiviral effects against different pathogens. Effective strains isolated from wild mushrooms in culture represent promising objects for the development of biotechnological drugs, including ones possessing antiviral activity. The data on antitumor and antiviral activities of compounds from the same fungal species indicate the correlation of these properties. In this connection, preparations of basidial fungi may have prophylactic value in preventing cancers of viral etiology.

Network pharmacology and molecular docking analysis on molecular targets and mechanism prediction of Huanglian Jiedu Decoction in the treatment of COVID-19

Objective To investigate and predict the molecular targets and mechanism of Huanglian Jiedu Decoction(黄连解毒汤,HLJDD)in the treatment of Corona Virus Disease 2019(COV-ID-19)through network pharmacology and molecular docking analysis.Methods The chemical constituents and action targets of HLJDD were retrieved on Tradi-tional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),SymMap v2,Encyclopedia of Traditional Chinese Medicine(ETCM),a High-throughput Ex-periment-and Reference-guided Database of Traditional Chinese Medicine(HERB),and Tra-ditional Chinese Medicine Integrated Database(TCMID).UniProt and GeneCards were used to query the target genes that corresponding to the active compounds,and then a compound-target network was constructed using Cytoscape 3.7.2.Gene Ontology(GO)database was used to annotate GO functions.Kyoto Encyclopedia of Genes and Genomes(KEGG)was used to predict the possible mechanisms of active compounds.The Database for Annotation,Visu-alization and Integrated Discovery(DAVID)was used to analysis the tissue enrichment.The main active compounds in HLJDD are molecularly docked with their corresponding related targets.Results Seventy-six compounds were screened and 458 corresponding targets in the network were obtained.Gene annotation showed that the targets were involved mainly in 1953 biolo-gical processes.884 signaling pathways was enriched,involving signaling by interleukins,cy-tokine signaling in immune system,generic transcription pathway,and RNA polymerase II transcription.The targets mainly distributed in the lung,liver,and placenta,involving a vari-ety of immune cells,such as T cells and B cells.The molecular docking results showed that core compounds such as wogonin,berberine,and baicalein had high affinity with tumor nec-rosis factor(TNF),insulin(INS),and tumor protein 53(TP53).Conclusion The active compounds in HLJDD may have a therapeutic effect on COVID-19 through regulating multiple signal pathways by targeting genes such as vascular endothelial growth factor A(VEGFA),INS,interleukin-6(IL-6),TNF,caspase-3,TP53,and mitogen-activ-ated protein kinase 3(MAPK3).

Roles of endophytic fungi in medicinal plant abiotic stress response and TCM quality development

Medicinal plants,as medicinal materials and important drug components,have been used in traditional and folk medicine for ages.However,being sessile organisms,they are seriously affected by extreme environmental conditions and abiotic stresses such as salt,heavy metal,temperature,and water stresses.Medicinal plants usually produce specific secondary metabolites to survive such stresses,and these metabolites can often be used for treating human diseases.Recently,medicinal plants have been found to partner with endophytic fungi to form a long-term,stable,and win-win symbiotic relationship.Endophytic fungi can promote secondary metabolite accumulation in medicinal plants.The close relationship can improve host plant resistance to the abiotic stresses of soil salinity,drought,and extreme temperatures.Their symbiosis also sheds light on plant growth and active compound production.Here,we show that endophytic fungi can improve the host medicinal plant resistance to abiotic stress by regulating active compounds,reducing oxidative stress,and regulating the cell ion balance.We also identify the deficiencies and burning issues of available studies and present promising research topics for the future.This review provides guidance for endophytic fungi research to improve the ability of medicinal plants to resist abiotic stress.It also suggests ideas and methods for active compound accumulation in medicinal plants and medicinal material development during the response to abiotic stress.

Occurrence,spatial and seasonal variation,and environmental risk of pharmaceutically active compounds in the Pearl River basin,South China

The occurrence,fate,and environmental risk of 40 pharmaceutically active compounds(PhACs)from surface waters and sediments were comprehensively investigated in the Beijiang River,Xijiang River,and Maozhou River of the Pearl River basin,South China.Salicylic acid and diclofenac(antiinflammatory drugs),gemfibrozil(a lipid regulator),carbamazepine(an antiepileptic drug),diazepam(a psychoactive drug),and 2-methyl-4-chloro-phenoxyacetic acid(MCPA,a pesticide)were the most ubiquitous compounds in the studied region.The average concentrations of detected PhACs in surface waters and sediments ranged from 0.17 to 19.1 ng/L and 0.10 to 10.4 ng/g,respectively.Meanwhile,PhACs concentration in surface waters and sediments varied greatly among and within the Beijiang River,Xijiang River,and Maozhou River.The largest annual flux of PhACs of the Xijiang River and Beijiang River was more than 11000 kg per annum,whereas only 25.7 kg/a in the Maozhou River.In addition,the estimated emissions of PhACs in the Beijiang River,Xijiang River,and Maozhou River ranged respectively from 0.28 to 4.22 kg/a,0.12 to 6.72 kg/a,and 6.66 to 91.0 kg/a,and the backestimated usage varied with a range from 12.0 to 293 kg/a,6.79 to 944 kg/a,368 to 17459 kg/a.Moreover,the emissions of PhACs showed a close relationship with the gross domestic product(GDP)of each city along the Pearl River.The environmental risk assessment suggested that diazepam and ibuprofen had a moderate risk in this region.

Active compounds of Caodoukou(Semen Alpinia Katsumadai)inhibit the migration,invasion and metastasis of human pancreatic cancer cells by targeting phosphoinosmde-3-kinase/protein kinase B/mammalian target of rapamycin pathway

OBJECTIVE:To detect the effects of active compounds of Caodoukou(Semen Alpinia Katsumadai)(ACAK)on the proliferation,migration and invasion of pancreatic cancer,and explain the possible molecular mechanism of ACAK interacting with these processes.Methods:Cell counting kit-8 method,cell scratch repair experiment,Transwell migration and invasion experiment,immunohistochemistry,western blot assay and real-time polymerase chain reaction experiment were used to evaluate the effect of ACAK on the proliferation,migration and invasion of pancreatic cancer cells.The levels of active molecules involved in the phosphoinosmde-3-kinase(PI3K)/Akt/the mammalian target of rapamycin(m TOR)signal transduction were detected by Western blot assay.In addition,the function of ACAK in vivo was evaluated by xenotransplantation tumor model in nude mice.Results:The inhibitory effect of ACAK on the proliferation of pancreatic cancer cells showed certain time-dose dependence.The results of scratch repair test,Transwell test,Western blotting and real time polymerase chain reaction assay showed that ACAK could inhibit the migration and invasion of pancreatic cancer cells in vitro.In addition,the regulatory effect of ACAK on epithelialmesenchymal transition(EMT)is partly attributed to PI3K/Akt/mT OR signaling pathway.The experimental results in vivo showed that ACAK regulated the development of pancreatic cancer.Conclusions:ACAK can partly inhibit the activity of EMT and matrix metallopeptidases by down-regulating the downstream proteins of PI3K/Akt/mTOR signal pathway,thus inhibiting the ability of migration and invasion of pancreatic cancer.