Activation of Carcinogenic Non-aminoazo Compounds in 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.

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.

Component characteristics of polycyclic aromatic compounds in sediments of the South Mid-Atlantic Ridge

10 samples of sediments obtained from the South Mid-Atlantic Ridge were measured for the abundances and distributions of polycyclic aromatic compounds（PAHs）. The total concentrations of PAHs（∑PAHs） ranged from 2.768 to 9.826 μg/g dry sediment. The ∑PAHs was higher in sample 22V-TVG10 and sample 26V-TVG05 which were close to hydrothermal fields, with the lowest value in sample 22V-TVG14 which was farthest from hydrothermal fields, suggesting a probable hydrothermal origin of ∑PAHs of samples. Approximately nine kinds of PAHs were identified, and low molecular mass tricyclic and tetracyclic aromatic compounds were predominant in the samples. The concentrations of fluoranthene which were typical as hydrothermal alteration compounds were the highest among PAHs with dry weight between 0.913–3.157 μg/g. The phenanthrene homologue was most abundant in the samples, and the ratios between parent phenanthrene and methylphenanthrene which probably reflected the degree of hydrothermal alteration ranged from 0.097 to 1.602. The sample 22V-TVG10 possessing a maximum ratio value showed the intense influence of the hydrothermal alteration on this sample, which might further imply that PAHs in sediments were mainly derived from the hydrothermal alteration.

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.

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.

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.

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.

Cd──Sb合金熔体作用浓度计算模型

According to the Cd-Sb alloy phase diagram, resistivity, heat capacity, partial molar entropy and viscosity,the structural units of this alloy melt have been determined as Cd and Sb atoms as well as Cd3Sb2, Cd4Sb3 and CdSb compounds.Based on these structural units and the coexistence theory of metallic melt structure involing compound formation,a calculating model of mass action concentrations has been deduced.The calculated mass action concentrations Ncd are in good agreement with measured activities acd. The Gibbs standard free energy of formatioin for above three compunds have been obtained too.

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.

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%.

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.

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.

[(NHC)CrCl(μ-Cl)(THF)]_2 and(NHC)_2CrCl_2(NHC=1,3-Diisopropyl-4,5-dimethylimidazole-2-ylidene):Syntheses,Structures,and Polymerization Activities

The preparation of divalent chromium N-heterocyclic carbene（NHC,1,3-diisopropyl4,5-dimethylimidazole-2-ylidene） compounds is reported.The reaction of 1：1 molar ratio of NHC with CrCl2 led to an isolation of [（NHC）CrCl（μ-Cl）（THF）]2（1）,while that of 2：1 ratio resulted in the formation of（NHC）2CrCl2（2）.1 can be considered as an intermediate in the formation of 2 and further converted into 2 by the addition of another equiv.of NHC.The reaction of 2 with CpNa afforded an ion pair compound [（NHC）2CrCp]＋[Cp]-（3）,indicating a strong coordination ability of NHC supplanting one of the ionic Cr-Cp bonding.In combination of methylalumoxane（MAO） as cocatalyst 1 and 2 both are active for catalyzing ethylene polymerization.

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.

Antitumor Compound Identification from Zanthoxylum bungeanum Essential Oil Based on Composition-activity Relationship

The chemical composition of Zanthoxylum bungeanum（Z bungeanum） essential oi1（39 batches） was analyzed by gas chromatography-mass spectrometry（GC-MS） analysis（23 ingredients）, and the antitumor activity against HeLa cells was detected via the MTT[3-（4,5-dimethylthiazol-2-yl）-2,5-diphenyltetrazolium bromide] assay. Two composition-activity relationship（CAR） models, generalized regression neural network（GRNN） and support vector regression（SVR） were respectively used to calculate the mean impact value（MIV） so as to identify bioactive com- pounds. Among them 9 ingredients（peaks 4, 15, 7, 8, 13, 3, 16, 9 and 11） were selected due to their high absolute MIVs. All of them have been confirmed with potential antitumor activity by previous researches. The CAR model combined with MIV was expected to be a credible tool for the active compound identification from herbs.

Effect of a combined microwave-assisted drying and air drying on improving active nutraceutical compounds,flavor quality,and antioxidant properties of Camellia sinensis L.(cv.Longjing 43)flowers

Drying tea flowers into a high-quality product is important to its commodity value.In the present work,a combination of microwave-assisted drying and air drying(MAD-AD)was applied in the processing of fresh tea flowers and its effects on flavor quality,active nutraceutical compounds,and antioxidant capacities were studied.The results showed that compared to air drying and freeze drying tea flowers,the MAD-AD tea flowers had higher amounts of active compounds such as catechins,flavonol glycosides,and triterpenoid saponins,and possessed high antioxidant activities.Moreover,this drying method improved the tea flowers'color and preserved a more floral fragrance.This combined method could be of interest as an industrial method for drying tea flowers with the benefit of reduced processing time,more reserved active compounds and high quality of products.

A study on some macrocyclic bicopper(Ⅱ) complexes as the model compounds of superoxide dismutase

24-Membered macrocyclic bicopper(Ⅱ) complexes wth bridging ligand imidzao-late,SCN-,N3-and H2O respectively were synthesized by condensation of diacetylpyridine with 3-oxapentane-1,5-diamine.As the model compounds of superoxide dismutase (SOD),the relationship between their SOD activities and properties of bridging ligands and redox potentials of copper(Ⅱ) were studied.