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The leaves of Syzygium polyanthum is widely used in Indonesia as a spice . It has been reported to have significant antioxidant activity . However, the reports on compound s responsible for the activity are very scarce . The purpose of this research was to characterize the chemical profile of S. polyanthum fractions which showed the highest antioxidant activity . The dried leaves of S. polyanthum were fractionated using the different combination of non-polar to polar solvent, those are n -hexane, acetone, water. Fourteen fractions were collected and analyzed for their DPPH antioxidant activity . T he chemical profile of selected fractions was characterized using UHPLC-HRMS to identify compounds that might associate with the antioxidant activity of S . polyanthum . The results showed that at the dose of 500 μg/ml, four fractions showed the highest antioxidant activity with the following order : F9 (acetone:water=80:20) , F10 (acetone:water=60:40), F1 (hexane 100%) and F3 (hexane:aceton=80:20). UHPLC-HRMS analysis successfully identified several compounds in F9 and F10. Gallic acid, pyrogallol, and myricetin were identified in F9. Aconitic acid was identified in F 10. All of the identified compounds were previously reported to have antioxidant activity

Spectral fluorescence signature, Gas Chromatography-Mass Spectrometry and Liquid Chromatography-Mass Spectrometry for identification of chemical and bioactive compounds were applied to study the plant extracts of Withania somnifera, Centella asiatica and Bacopa monnieri which are related to the possible treatment of mental diseases as Alzheimer, Parkinson and Depression. These plants are known for different positive phytotherapeutic effects on the human brain without negative post-, adverse or after effects to the treated individuals, and have been recommended in several medical studies. Therefore, we selected these plants for further analysis, based on the inhibition results of in vitro Amyloid Beta fibrillation tests made by previous measurements. With this study a first screening of the complex plant extract mixtures was performed, to get an initial overview about known and unknown ingredients. In all three plants, similar main compounds were identified, however in different quality and quantity. These may provide substantial information on which compound combinations might be mainly responsible for the positive effects and should be further investigated being responsible for reducing the fibrillation process of Amyloid Beta.

Based on ethnobotanical surveys, an Indian traditional plant, i.e., Baccharoides anthelmintica (L.) Moench (Family – Asteraceae) was selected for detailed phytochemical investigations. B. anthelmintica seeds, purchased from local market, were extracted exhaustively in a Soxhlet apparatus using methanol as solvent. A well-established method was adopted to obtain phenolic compounds and flavonoids rich fraction of methanol extract. This fraction yielded two isolates (AK-1 and AK-2) upon purification by column chromatographic process. AK-1 was characterized as mixture of two isomeric compounds − 3′,4′,5,6,7- and 3′,4′,5,7,8-pentahydroxy flavanone, and AK-2 as butein (chalcone derivative) by UV, IR and NMR spectral analysis. A TLC densitometric method was developed and validated to estimate the content of butein in B. anthelmintica seeds, and was found to be 1.252 mg/g. Bioactive Marker (butein) based standardized B. anthelmintica seeds will ensure reproducibility in efficacy and safety of the plant or authenticity of its products.

International audience; Carbon disulphide (CS2) is, together with its closest analogue CO2, one of the simplest molecular systems made of double covalent bonds. Under high pressure, the molecular structure is expected to break up to form extended crystalline or polymeric solids. Here we show that by compression at 300 K to ∼10 GPa (100 kbar) using large-volume high pressure techniques, a sudden reaction leads to a mixture of pure sulphur and a well-defined compound with stoichiometry close to C2S which can be recovered to ambient pressure. We present neutron and x-ray diffraction as well as Raman data which show that this material consists of sulphur bonded to sp2 graphite layers of nanometric dimensions. The compound is a semiconductor with a gap of 45 meV, as revealed by temperature dependent resistivity measurements, and annealing at temperatures above 200 °C allows to reduce its sulphur content up to C10S. Its structural and electronic properties are fundamentally different to “Bridgman black” reported from previous high pressure experiments on CS2.

Background: The outbreak of the coronavirus (SARS-CoV-2) has drastically affected the human population and caused enormous economic deprivation. It belongs to the β-coronavirus family and causes various problems such as acute respiratory distress syndrome and has resulted in a global pandemic. Though various medications have been under trial for combating COVID-19, specific medicine for treating COVID-19 is unavailable. Thus, the current situation urgently requires effective treatment modalities. Nigella sativa, a natural herb with reported antiviral activity and various pharmacological properties, has been selected in the present study to identify a therapeutic possibility for treating COVID-19. Methods: The present work aimed to virtually screen the bioactive compounds of N. sativa based on the physicochemical properties and docking approach against two SARS-CoV-2 enzymes responsible for crucial functions: 3CLpro (Main protease) and NSP15 (Nonstructural protein 15 or exonuclease). However, simulation trajectory analyses for 100 ns were accomplished by using the YASARA STRUCTURE tool based on the AMBER14 force field with 400 snapshots every 250 ps. RMSD and RMSF plots were successfully obtained for each target. Results: The results of molecular docking have shown higher binding energy of dithymoquinone (DTQ), a compound of N. sativa against 3CLpro and Nsp15, i.e., −8.56 kcal/mol and −8.31 kcal/mol, respectively. Further, the dynamic simulation has shown good stability of DTQ against both the targeted enzymes. In addition, physicochemical evaluation and toxicity assessment also revealed that DTQ obeyed the Lipinski rule and did not have any toxic side effects. Importantly, DTQ was much better in every aspect among the 13 N. sativa compounds and 2 control compounds tested. Conclusions: The results predicted that DTQ is a potent therapeutic molecule that could dual-target both 3CLpro and NSP15 for anti-COVID therapy.

Southgate offers a remarkable evolutionary theodicy that includes six affirmations and arguments; together they form a unique and very persuasive proposal which he terms a “compound only-way evolut...

Converting waste wheat straw to conductive superhydrophobic nanocarbon materials is inspired by mosquito’s compound eyes, and a one step pyrolysis process is used for controllable construction of micro/nanohierarchical structures. Their structures and hydrophobicity can be tuned efficiently by the annealing temperature. Scanning electron microscopy, elemental analysis, X-ray diffraction, laser Raman, Fourier transform infrared, and photoelectron spectroscopy analyses were used to reveal the structure of electrical conductive carbon materials (ECMs) and a possible mechanism of the nanostructures formation. These results indicate that there are big differences between the surface and the inner structure for the nanocarbon materials, and the releasing rates of a multicomponent gas at different annealing temperatures by further decomposition of waste wheat straw should be pivotal to the formation of nanostructures. There is also cause for superhydrophobicity and electroconductivity for the ECM-800. Considerin...

Ever since Kemble (1840), buton folcscare (Beowulf, 73a) has been thought to mean ‘with the exception of the common land’. The Old English compound folcscaru is reliably attested in poetic texts in the sense ‘tribe, nation’; secondarily the meaning ‘province, land’ may have arisen, but nowhere does the compound convey the special sense ‘common land, commons’. It can be shown that a meaning in the area of ‘tribe’ makes sense at line 73 of Beowulf as well, but the genitive gumena refers to both folcscare and feorum. It is quite conceivable that the line provides a distant echo of ancient Germanic customs concerning limitations of royal authority as adumbrated in Tacitus’ Germania.

Moving target detection has always been a significant interest in temporal image analysis field since it rose up to the present. It has widespread application prospect in dealing the emergency event, detecting moving object in big square, and rescuing in natural disaster. Based on the common single lens camera imaging, for the restraint of the photographable screen and the expression of plane image, we have to change the actual spatial information from three-dimension to two-dimension, and meanwhile we need the excellent handling ability to protect image high frequency detail. When we detect moving target on computer, we have to transform the two-dimensional information to the three dimensional attribute to reappear the actual target. Such “3-2-3” dimensional conversion has large computation, low real time and bad precision, so it hinders the development of moving target detection. Insect ‘s compound eye system has the unique superiority in detecting moving target. It can detect moving goal with little information by distinguishing outline characteristic of object. And it does not have the visual dimension transformation question. The traditional visible light and infrared target detection systems mostly use the existing imaging sensors (for example camera and so on) to gain the image, and then use computer signal processing method to achieve recognition and localization for target. The precision of system has a positive correlation with the computation payload. The precision is higher and the need of the computation load is larger. However, the existing processor cannot completely satisfy the demand of the system for the time request. Therefore, many researchers want to develop new methods for high temporal resolution remote sensing imaging while they continue to research the original processing mode. Moving target detection, with less computation, is an important development direction in future. In this aspect, some insects, just like dragonfly and honeybee with compound eye, have provided good example for us. Because insect’s compound eye has the characteristics of small volume, light weight and large viewing field, it has the unique superiority in the moving object detection and track. According to the research, the honeybee’s reaction time to the object which appears suddenly only needs 0.01s, but the human eye actually needs 0.05s. Dynamic target detection ability of dragonfly reaches 100%, and capture ability reaches 99%. It is definite to establish one kind of new movement object detection system by simulating this kind of

We present a microscopic study of the electronic and magnetic properties of the spin ladder systems Sr $$_{2}$$ Fe $$_{3}$$ Ch $$_{2}$$ O $$_{3}$$ (Ch=S, Se) based on density functional calculations and on ab initio-derived effective models. We discuss explicitly the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings. Although both compounds have similar crystal structures, the values of magnetic exchange interactions are slightly greater for S compound than Se compound. A microscopic modelling based on analysis of the electronic structure of these systems put Sr $$_{2}$$ Fe $$_{3}$$ Ch $$_{2}$$ O $$_{3}$$ (Ch=S, Se) in the interesting class of 2-D AFM spin, S = 2 ladder systems.

Parallel robots are increasingly used in many applications where the positioning accuracy is of great importance. Compound spherical joints (CSJ) are commonly used in lightweight and miniaturized parallel robots. The study of CSJ’s motion principle is important for the accuracy analysis of the parallel robot. In this paper, the static and dynamic geometric models of the CSJ’s structure of the 6-PUS robot are proposed, in order to explain the problem of abnormal rotation of CSJ. Analyses of the principle and influence factors of CSJ’s abnormal rotation are conducted based on models. Through analyses, the conclusion that the abnormal rotation can be weakened by increasing the angle θ, increasing the rigidity of the mechanism and working at a larger β is obtained. The orthogonal simulation study demonstrates that the proposed model can explain the cause of abnormal rotation and the analysis of influence factors is correct.

The most commonly used regression model in general insurance pricing is the compound Poisson model with gamma claim sizes. There are two different parametrizations for this model: the Poisson-gamma parametrization and Tweedie’s compound Poisson parametrization. Insurance industry typically prefers the Poisson-gamma parametrization. We review both parametrizations, provide new results that help to lower computational costs for Tweedie’s compound Poisson parameter estimation within generalized linear models, and we provide evidence supporting the industry preference for the Poisson-gamma parametrization., European Actuarial Journal, 11 (1), ISSN:2190-9733, ISSN:2190-9741

Inspired by compound eye structures found in insects, we demonstrate an ultrathin arrayed camera enabled by a flat multilevel diffractive microlens array for super-resolution visible imaging, with resolution improvement factor of 1.4 compared to the diffraction limit.

This paper presents a design for a high-efficiency, low-beam headlamp with Oliker’s ellipses technology [Computing Lett. 2, 29 (2006)1574-040410.1163/157404006777491981]. In addition to the one-time intrinsic light absorption of reflection, the designed low-beam lampshade can reflect all the light from the LED in the on-demand illumination range. This study proposes and adopts a matrix calculation method to accelerate the calculation speed of constructing an Oliker’s composite ellipsoidal reflector, which in turn increases the ellipsoidal facet number of the compound ellipsoidal reflector. In the design of the low-beam headlamp, the illumination weight on the target plane is defined by the method of curve fitting, which ensures that the light-field pattern of the low-beam headlamp changes smoothly rather than in a patchy distribution. The content of this study itself also provides a design method and example for applying Oliker’s ellipses technology to on-demand spatial lighting.

In order to investigate the possible options to improve the pore properties of metal-organic frameworks (MOFs), the sorptive capacity of MOF-199 was assessed based on the two contrasting activation approaches (i.e., ‘chemical (C)’ and ‘thermal (T)’ activation) against four reduced sulfur (S) compounds (RSCs: H2S, CH3SH, (CH3)2S (DMS), and CH3SSCH3 (DMDS)). In order to represent the pristine (C1) and chemically activated forms of MOF-199 (C2), the pores were filled by N,N′-dimethylformamide (DMF) (i.e., as synthesized) and dichloromethane (CH2Cl2), respectively. For comparative purpose, these samples were further subject to thermal treatment (150 °C under 100 mL min−1) and named as T1 and T2, respectively. The combined effects of chemical/thermal activation were found to be most effective to enhance the sorption capacity of MOF-199. (Note that such advantage was not evident when treated by chemical activation only.) Overall, the relative ordering of sorption capacities between four different types of MOF-199, when tested against diverse S compounds, was found to be DMDS > CH3SH > H2S > DMS. The mechanism for such sorption patterns was ascribed to two major competing interactions: a) S-Cu for lighter S and b) –CH3 group (in S compound) and aromatic ring (in MOF ligand) for heavier S. This synergetic effect was also confirmed by both theoretically (density functional theory (DFT)) and experimentally (Fourier Transform Infrared (FTIR) spectroscopy analysis). As such, MOF-199 prepared through both chemical and thermal treatments was identified as an efficient sorbent to capture S compounds even in ambient conditions.

Christopher Southgate proposes that a theological response to the suffering that is built into an evolutionary world requires a compound evolutionary theodicy, made up of four interrelated theological positions. This article proposes a fourfold response to the suffering of nonhuman creation that parallels Southgate's compound theodicy. In its similarities and differences, it is offered in the spirit of a tribute to Christopher Southgate.

In this paper, formation of zinc sulfide species during roasting of ZnO with FeS2 was investigated and its contribution on flotation was illustrated. The evolution process, phase and crystal growth were investigated by thermogravimetry (TG), X-Ray diffraction (XRD) along with thermodynamic calculation and scanning electron microscopy-Energy-dispersive X-ray spectroscopy (SEM-EDS), respectively, to interpret the formation mechanism of ZnS species. It was found that ZnS was initially generated at about 450 °C and then the reaction prevailed at about 600 °C. The generated FexS would dissolve into ZnS and then form (Zn, Fe)S compound in form of Fe2Zn3S5 when temperature increased to about 750 °C. This obviously accelerated ZnS phase formation and growth. In addition, it was known that increasing of ZnO dosage had few effects on the decomposition behavior of FeS2. Then, flotation tests of different zinc oxide materials before and after treatment were performed to further confirm that the flotation performances of the treated materials could be obviously improved. Finally, a scheme diagram was proposed to regular its application to mineral processing. It was systematically illustrated that different types of ZnS species needed to be synthetized when sulfidization roasting-flotation process was carried out to treat zinc oxide materials.

Dickeya and Pectobacterium species cause blackleg / soft rot disease complex on potato in Zimbabwe. The disease is seedborne and difficult to control. This research focused on ways of increasing the inherent resistance of potato plants and tubers to blackleg and soft rot. Two field experiments were conducted at the University of Zimbabwe campus plots in 2008/9 and 2009/10 seasons in order to determine reproducibility of the results. Sprouted tubers of cv. BP1 were inoculated with a mixture of Pectobacterium atrosepticum, Pectobacterium carotovorum subsp. brasiliense and Dickeya dadantii. The inoculated tubers were planted in plots treated with different fertilizer combinations. The treatments were: 1) compound S (7N: 21P: 8K) + ammonium nitrate (34 %N); 2) compound D (7N: 14P: 7K) + calcium nitrate (19 Ca: 15.5N); 3) compound S + calcium nitrate and 4) compound D + ammonium nitrate. Blackleg disease incidence and severity were recorded fortnightly starting from 2 weeks after crop emergence (WACE) while soft rot disease was assessed at physiological maturity. Blackleg incidences and severity were significantly lower (P < 0.05) in the plots where calcium nitrate was applied for both experiments. Blackleg disease incidence was reduced by more than 20% in both experiments 1 and 2. Soft rot incidence in the progeny tubers was also significantly reduced by the calcium treatment. In addition, calcium amendment significantly reduced (P < 0.05) soft rot losses of tubers in storage. Calcium nitrate was effective in reducing blackleg and soft rot diseases in combination with either compound D or compound S. The yield was significantly higher in plots where compound S was applied as a basal fertilizer than that recorded in plots treated with compound D fertilizer. This study shows that calcium soil amendments reduce blackleg and soft rot diseases under Zimbabwe’s growing seasons in red fersiallitic soils. Compound S produces better results in potato production than compound D and farmers should be encouraged to use compound S when growing potatoes. Key words : potato, disease resistance, blackleg, soft rot, storage losses, calcium: potato, disease resistance, blackleg, soft rot, storage losses, calcium

Bauhinia variegata is a plant that has many virtues and widely grown in Indonesia. Yet the virtues and use s are still limited as the shade and ornamental plant. The purpose of this study is to determine the antibacterial ethanol extract activity and the infuse of Bauhinia Variegata leaves toward Streptococcus pyogenes and to determine the classes of compounds that have antibacterial activity. Bauhinia variegata leaves are extracted by maceration and infundation with 96% ethanol and distilled water. The test method of antibacterial activity is used disc difusson Kirby Bauer methods. The Analys e s of the compound s which are contained in the Bauhinia Variegata leaves are done by TLC (Thin Layer Chromatography) and test tubes. The results showed that ethanol extract and infuse of Bauhinia Variegata leaves has no antibacterial activity toward Streptococcus pyogenes. TLC results and test tubes showed that the ethanol extract of Bauhinia Variegata leaves contain tannins, saponins, terpenoids, and alkaloids. While , the infuse of Bauhinia variegata leaves are saponins and alkaloids. Keywords : Bauhinia variegata, antibacterial, Streptococcus pyogenes, maceration, infundation.

The needs of electrical energy that increase year by year cause electrical energy crisis. Alternative energy sources which are potential to be developed as a substitute of fossil fuels are organic solar cells or DSSC (Dye Sensitized Solar Cell). The purpose of this study is to determine the value of efficiency resulting from Ketapang leaf extract and to determine the effect of compound content in Ketapang leaf extract toward the value of DSSC efficiency. This study investigate the efficiency value of the DSSC which are senzitized by the N-hexane, ethyl acetate, methanol extract of the Ketapang leaf and the mixture extract . The compound s from each axtract are characteriz ed used UV-Vis and FTIR. The measurement results of the efficiency value from n -hexane of Ketapang leaf extract, ethyl acetate, methanol and the mixture were respectively 0.0051%, 0.09%, 0.12% and 0.22%. The results of UV-Vis characterization with maximum wavelength were respectively 667 nm, 665 . 9 nm, 66 5. 9 nm and 209 nm. The FTIR identified an au x chrome group such as -OH, C-N, -NH, and C-O as well as chromophore groups such as C=O and C=C. These data support that the existence of flavonoid and alcaloid compound in the mixture extract generate significant efficiency value.

We here report on the complex magnetic structures within the Sr2Fe3 Ch 2 O3 (Ch = S and Se) system that we studied by means of powder neutron diffraction. Successive magnetic transitions occur in the magnetic phase diagram of both compounds with an incommensurate character of the magnetic structure at higher temperatures and a lock-in to commensurate low temperature structures. The commensurate propagation vector for the Ch = S compound is different from the Se containing compound which could be indicative for changes in the size of competing exchange interactions implied by structural changes within the two materials.

Whether and how garlic-derived S-allylmercaptocysteine (SAMC) inhibits hepatocellular carcinoma (HCC) is largely unknown. In the current study, the role of low-density lipoprotein receptor (LDLR)-related protein 6 (LRP6) in HCC progression and the anti-HCC mechanism of SAMC was examined in clinical sample, cell model and xenograft/orthotopic mouse models. We demonstrated that SAMC inhibited cell proliferation and tumorigenesis, while induced apoptosis of human HCC cells without influencing normal hepatocytes. SAMC directly interacted with Wnt-pathway co-receptor LRP6 on the cell membrane. LRP6 was frequently over-expressed in the tumor tissue of human HCC patients (66.7% of 48 patients) and its over-expression only correlated with the over-expression of β-catenin, but not with age, gender, tumor size, stage and metastasis. Deficiency or over-expression of LRP6 in hepatoma cells could partly mimic or counteract the anti-tumor properties of SAMC, respectively. In vivo administration of SAMC significantly suppressed the growth of Huh-7 xenograft/orthotopic HCC tumor without causing undesirable side effects. In addition, stable down-regulation of LRP6 in Huh-7 facilitated the anti-HCC effects of SAMC. In conclusion, LRP6 can be a potential therapeutic target of HCC. SAMC is a promising specific anti-tumor agent for treating HCC subtypes with Wnt activation at the hepatoma cell surface., Graphical abstract Garlic-derived S-allylmercaptocysteine (SAMC) directly interacts with cancer cell membrane-bound receptor low-density lipoprotein receptor-related protein 6 (LRP6) to modulate the activation of the Wnt/β-catenin pathway. The apoptosis of cancer cell is promoted through the c-Myc- and Mcl-1-mediated pathways, while the proliferation of cancer cell is inhibited via the converged PCNA/p53/p21 regulations.fx1

Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of the new dichroic mono azo dye: Sodium (E)-5-((4-carboxylatophenyl)diazenyl)-2-hydroxybenzoate (S) (trans isomer) was carried out using B3LYP methods with 6-311+G* basis set. After calculations, the new mono azo dye was synthesized. UV, FT-IR and 1H NMR spectra of the compound S are reported. The electronic spectrum of the mono azo dye S was also carried out in the water solution. Interpretation of absorption strips in UV region of spectrum was also reported. On the basis of the polyvinyl alcohol (PVA) and the new dichroic synthesized azo dye thermostable polarizer film absorbing in the UV region of spectrum (λmax=388 nm) with effect of polarization (PE) in the absorption maximum 97% was developed. The main spectral-polarization parameters (transmittance, optical density) of stretched PVA-films were measured and discussed.It was also established that oriented colored PVA-films is phenomenon of anisotropy of thermal conductivity (l|| / l^). Thermal conductivity in the direction of orientation (l||) is higher than in the direction perpendicular to the orientations (l^). The developed thermostable polarizer film was used in polarizing microscopes, circular polarizers, magnetometers, spectropolarimeters and electrical signals sensors.

ZnCdS is an intermediate ternary alloy type semiconducting material which has huge tunable structural, optical and electrical properties. Here, we have synthesized Zn 1-x Cd x S compound and characterized its structural, optical and charge transport properties. It is seen that the particle size is greatly influenced by the amount of alloy concentration of cadmium. The performance of semiconductor device such as Schottky diode depends mainly on the charge transportation through the metal-semiconductor junction. So, we have fabricated Al/Zn 1-x Cd x S/ITO device and investigated the bias dependent impedance properties through equivalent circuit network analysis to study the electron lifetime and interfacial region resistance. The result of network analysis indicates that the charge transportation through Al- Zn 0.6 Cd 0.4 S is better than the other fabricated devices. For further explanation, we have studied the capacitance-voltage (C–V) characteristic under dark and current-voltage (I–V) characteristic under dark and light. We have investigated barrier height, depletion layer width and employed SCLC (space charge limited current) theory in I–V characteristics to determine mobility, transit time and diffusion length. The mobility and diffusion length for Zn 0.6 Cd 0.4 S fabricated device are derived as 23.01 m 2 V −1 s −1 and 4.4 μm respectively while both the values are less for the other devices. These values are enhanced upon illumination for all the devices but superiority comes from the Al/Zn 0.6 Cd 0.4 S/ITO device and it leads us to measure the photosensitivity, responsivity, specific detectivity. As expected, the photosensing parameters are enhanced for the Zn 0.6 Cd 0.4 S fabricated device. So, this literature not only explores the metal semiconductor charge transportation using impedance spectroscopy (IS) network analysis and SCLC theory but also explain it from the structural point of view.

Abstracts The slow hydrogen sulphide (H 2 S) releasing compound S -allyl glutathione disulfide (GSSA) from garlic, which can release H 2 S via α carbon substitution, showed anti-aging effects on the chronological lifespan (CLS) of yeast Saccharomyces cerevisiae . Hormesis was observed, showing lifespan extension at nanomolar concentrations (100–200 nM), whereas at high concentration (1 mM) toxicity were observed. A possible explanation therefore might be the beneficial properties of the recently discovered gasotransmitter hydrogen sulfide (H 2 S). Yet, 2-vinyl-4H-1,3-dithiin (2-VDT) and 3-vinyl-4H-1,2-dithiin (3-VDT) from garlic appeared both inactive in terms of prolonging the lifespan of yeast. While for 2-VDT these findings seem reasonable since it cannot release H 2 S, for 3-VDT the contrary was expected as H 2 S releasing properties were observed. The underlying mechanism of H 2 S release of 3-VDT was proposed to be a similar α carbon substitution-like observed for GSSA.

In situ separation of a chiral target compound is realized for the first time as distillate on top of an integrated biocatalytic batch reactive distillation column. The applied reaction system is the racemic resolution of (R/S)-2-pentanol in a transesterification with propyl butyrate, which is catalyzed by immobilized Candida antarctica lipase B (Novozym435). Biocatalyst integration is realized in baskets of wire gauze catalytic packings as column internals. The equilibrium limited reaction is shifted to the product side by fractional distillation of low boiling propanol and the target compound (S)-2-pentanol. Increased molar fractions up to x(S)-2-PeOH = 65 ± 4% with an enantiomeric excess of 90 ± 4% and 51 ± 3% overall conversion are reached for (S)-2-pentanol. Feasibility of the reaction system is investigated in our preselection tool. This tool is developed to evaluate predefined operation conditions in the column setup for transesterification reactions based on criteria regarding biocatalyst stabilit...

Positive-ion mode of atmospheric pressure photoionization (APPI) coupled with a 9.4 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer has been applied to the characterization of shale oil from pyrolysis and its hydrotreatment. The hydrotreated shale oil was obtained through reactions over catalysts Ni–Mo, Ni–W, or Co–Mo. It was found that N1 and N1O1 species are the dominant N compounds and S1 species is the dominant S compound in shale oil from pyrolyzing Huadian oil shale. The primary aromatic hydrocarbons (AHCs) are mono- and double-ring aromatics. After hydrotreatment, both S and N compounds are effectively removed and the catalyst Ni–Mo shows the best performance in hydrodesulfurization (HDS) and hydrodenitrogenation (HDN). The AHC species, especially the mono-ring aromatics, increases as a result of the transformation of N1, N1O1, and S1 species into AHC species through hydrotreatment. Indole, carbazole, acridine, and their derivatives are preserved as N1 species. The reactions ...

SARS-CoV-2 remains a significant burden on human health. Several lines of evidence suggest that surveillance of sewage and waste can provide an early warning sign for COVID-19 recurrence in a community. In support, SARS-CoV-2 traces were found in sewage in several countries. With this in mind, it is notable that pests, such as cockroaches, are exposed to pathogenic microbes routinely, yet thrive in polluted environments. Such species have likely developed mechanisms to protect themselves against pathogens. In support, recent studies showed that cockroaches possess potent antibacterial molecules to shield themselves from pathogenic bacteria. Among hundreds of molecules, some contained thiazine groups, imidazoles, chromene derivatives, isoquinoline group, sulfonamides, pyrrole-containing analogs, flavanones, and furanones. Here, we propose that cockroaches are a potential source of antiviral molecules to thwart infections. Because this is an unexploited resource for potential antivirals, we believe that cockroaches offer a unique source for novel bioactive molecule(s) to counter COVID-19 with huge clinical impact worldwide.

Background Hyperandrogenemic polycystic ovary syndrome (PCOS) may have occult corticosteroidogenic enzyme abnormalities. The current study compares the activities of 11β-hydroxylase between normoandrogenemic PCOS (NA-PCOS) and hyperandrogenemic PCOS (HA-PCOS) phenotypes. Materials and methods Anthropometric, and biochemical variables were compared between normal cycling women [n = 272] and those with PCOS [n = 453]; either normoandrogenemic [n = 98] or hyperandrogenemic [n = 355]. Univariate and multivariate logistic regression analyses were performed using 11β-hydroxylase enzyme activity as the criterion variable. Results 11β-Hydroxylase enzyme activity tended to be slightly higher in both PCOS subgroups and did not change with ethnicity. Using univariate logistic regression, 11β-hydroxylase activity in controls was associated with dehydroepiandrosterone, insulin, homeostatic model for insulin resistance (HOMA-IR), and high-density lipoprotein cholesterol (HDL-C). In NA-PCOS women the activity of 11β-hydroxylase was associated with estradiol (E2), androstenedione (A4), and androstenedione/dehydroepiandrosterone ratio; in the hyperandrogenemic (HA-PCOS) group, 11β-hydroxylase activity associated with sex-hormone binding globulin (SHBG), 17-hydroxypregnenolone (17-OHPE), fasting glucose, and β-cell activity. After multivariate logistic regression, androstenedione/dehydroepiandrosterone ratio, and β-cell activity were the best predictors of 11β-hydroxylase activity in controls; in NA-PCOS group only androstenedione/dehydroepiandrosterone ratio was confirmed as a significant predictor of 11β-hydroxylase activity, and in HA-PCOS patients, 17-OHPE and β-cell activity demonstrated to be significant predictors. Conclusions 11β-Hydroxylase activity was equal in different ethnicities. The prevalence of decreased 11β-hydroxylase activity was higher in the HA-PCOS phenotype. 17-OHPE, and β-cell function are significant predictors of 11β-hydroxylase activity in HA-PCOS subjects. These findings may help to identify which PCOS patient would have benefit in measuring 11-deoxycortisol (compound S) and 11β-hydroxylase enzyme activity.

Rescorla (2000) devised the compound test procedure as a means of comparing changes in associative strength when cues with different training histories are conditioned in compound. It was specifically intended to dissociate changes in learning from changes in performance, and thereby, permit inferences about learning independently of assumptions regarding how learning translates into performance. In an elegant series of studies, Rescorla (2000, 2001) used this procedure to show that cues conditioned in compound undergo unequal associative change such that the poorer predictor of the outcome undergoes greater change rather than the equal change predicted by theories (e.g., Rescorla & Wagner, 1972) that rely on a common error term. Rescorla explained the data from the compound test procedure by proposing that associative change is calculated using a combination of two error terms, a common error term that carries the predictions of all cues present on a trial and an individual term that carries the prediction of any cue in isolation. This article is in two parts. The first used simulations to show that a theory, such as Rescorla-Wagner, which just relies on a common error term, can explain the compound test data if the function that translates learning into performance is double-sigmoidal across the full range of associative strength (i.e., from inhibition through to excitation). The second part likewise used simulations to show that a theory, such as the comparator theory (Miller & Matzel, 1988), which does not invoke a common error term, can also explain the compound test data. Thus, a common error term is sufficient to explain the compound test data, but it is not necessary. (PsycINFO Database Record (c) 2019 APA, all rights reserved).

Infectious diseases remain a significant threat to human health, contributing to more than 17 million deaths, annually. With the worsening trends of drug resistance, there is a need for newer and more powerful antimicrobial agents. We hypothesized that animals living in polluted environments are potential sources of antimicrobials. Under polluted milieus, organisms such as cockroaches encounter different types of microbes, including superbugs. Such creatures survive the onslaught of superbugs and are able to ward off disease by producing antimicrobial substances. Here, we characterized antibacterial properties in extracts of various body organs of cockroaches (Periplaneta americana) and showed potent antibacterial activity in crude brain extract against methicillin-resistant Staphylococcus aureus and neuropathogenic Escherichia coli K1. The size-exclusion spin columns revealed that the active compound(s) are less than 10 kDa in molecular mass. Using cytotoxicity assays, it was observed that pre-treatment of bacteria with lysates inhibited bacteria-mediated host cell cytotoxicity. Using spectra obtained with LC-MS on Agilent 1290 infinity liquid chromatograph, coupled with an Agilent 6460 triple quadruple mass spectrometer, tissues lysates were analysed. Among hundreds of compounds, only a few homologous compounds were identified that contained the isoquinoline group, chromene derivatives, thiazine groups, imidazoles, pyrrole-containing analogs, sulfonamides, furanones, and flavanones and known to possess broad-spectrum antimicrobial properties and anti-inflammatory, anti-tumour, and analgesic properties. Further identification, characterization, and functional studies using individual compounds can act as a breakthrough in developing novel therapeutics against various pathogens including superbugs.

The A22 is a chemical compound that acts as a reversible inhibitor of a bacterial cell wall protein MreB leading the rods to the coccoid form. Thus, by changing the bacterial form, many properties can be affected, as the acquisition of nutrients, cell division, the clamping surfaces, motility and pathogenesis. Infections caused by strains of Pseudomonas aeruginosa have great clinical importance because these microorganisms can include more than one resistance mechanism acting together, limiting treatment options. Thus, it is important to investigate the action of A22 against P. aeruginosa, once there are urgent needs for new antimicrobial compounds for increase the arsenal therapeutic to treat diseases caused by this microrganism. Therefore, this study investigated for the first time the antimicrobial activity of A22 against seve standards strains of Gram negative microorganisms and twenty-eight clinical isolates of P. aeruginosa. This study performed an additional investigation to analyze the cyto and genotoxic potential effects from A22 on human peripheral blood mononuclear cells (PBMCs). The antibacterial activity of A22 was studied by broth microdilution method and time-kill assay. The cytotoxicity was evaluated by MTT assay at 24, 48 and 72 h of exposure to A22 and the genotoxicity was evaluated by the Comet assay. The susceptibility tests showed A22 has a relevant antibacterial activity against P. aeruginosa, including multidrug-resistant (MDR) clinical isolates. The A22 treatment not showed genotoxic effects against PBMCs in almost all concentrations tested at 24 and 48 h of exposure. Only for concentration of 32 μg/mL (highest tested) the damage index was significantly higher in all moments. The MTT assay demonstrated that A22 was able to maintain cell viability in all exposure times. In summary, the A22 demonstrated important anti-Pseudomonas activity and showed no cyto and genotoxic significant effect. These results need to be considered in future in vitro and in vivo studies in order to introduce the A22 as a possible therapeutic option.

Annona muricata L contain bioactive compounds acetogenin s . Acetogenins which was synthesized through reaction between polyketide derived-acetic acid with 35-39 carbon atom in fatty acid, is the secondary metabolite of Annonaceae plant. This research aims to determine the variable that influence in leaf and Annona muricata seed extraction so that high yield value can be obtained and to prove the presence of acetogenins compound qualitatively. The materials used are Annona muricata leaves , Annona muricata seed s and aceton. The changing varia bles in this research is the mass of the samples for Annona muricata leaves powder that are 15 g , 25 g , 35 g and A nnona muricata seed s powder that are 10 g , 20 g , 30 g which the extraction time are 30 minutes , 40 minutes , 50 minutes and 60 minutes. This research divided into t wo steps. The first step is the e xtraction of Annona muricata leaves and A nnona muricata seed s using soxhletation method with 250 mL acetone for Annona muricata leaves, 200 mL aceton for A nnona muricata seed s and extraction temperature is ± 58 o C. The second step is purification of the extract using distillation process. In this research, the highest yield value extract of Annona muricata leaves obtained is 55,33% with 15g mass of sample and 60 minutes for the extraction time. The highest yield value extract of Annona muricata seed s obtained is 62 % with 10 g mass of sample and 40 minutes for the extraction time. FTIR analysis showed the presence of functional groups such as lactone, THF, hyrdroxyl and aliphatic chains which indicates acetogenin s compound ’s presence.

In this work, we demonstrated for the first time that S-propargyl-cysteine (SPRC, also named as ZYZ-802), a novel hydrogen sulfide (H2S)-releasing compound, had renoprotective effects on streptozotocin (STZ)-induced diabetic kidney injury. SPRC treatment significantly reduced the level of creatinine, kidney to body weight ratio and in particular, markedly decreased 24-h urine microalbuminuria excretion. SPRC suppressed the mRNA expression of fibronectin and type IV collagen. In vitro, SPRC inhibited mesangial cells over-proliferation and hypertrophy induced by high glucose. Additionally, SPRC attenuated inflammation in diabetic kidneys. SPRC also reduced transforming growth factor β1 (TGF-β1) signaling and expression of phosphorylated Smad3 (p-Smad3) pathway. Moreover, SPRC inhibited phosphorylation of ERK, p38 protein. Taken together, SPRC was demonstrated to be a potential therapeutic candidate to suppress diabetic nephropathy.

Alzheimer’s disease (AD) is the most common form of dementia. No cure has been observed for the disease, and it worsens as it progresses, which eventually leads to death. It is believed that some plaques and tangles develop within the structure of the brain which causes brain cells to die. Alzheimer’s patients also have a deficiency of neurotransmitters which ultimately hampers the transmission of messages in the brain. It was confirmed by Amyloid hypothesisthat beta-amyloid (A) deposits are the fundamental cause of the disease. So, in this research natural and synthetic compounds were selected on the basis of their binding or inhibition to the amyloid precursor protein (APP). The protein and the ligands were optimized, docked and their interaction was visualized on the basis of binding energy.

Tweedie’s compound Poisson model is a popular method to model data with probability mass at zero and nonnegative, highly right-skewed distribution. Motivated by wide applications of the Tweedie model in various fields such as actuarial science, we investigate the grouped elastic net method for the Tweedie model in the context of the generalized linear model. To efficiently compute the estimation coefficients, we devise a two-layer algorithm that embeds the blockwise majorization descent method into an iteratively reweighted least square strategy. Integrated with the strong rule, the proposed algorithm is implemented in an easy-to-use R package HDtweedie, and is shown to compute the whole solution path very efficiently. Simulations are conducted to study the variable selection and model fitting performance of various lasso methods for the Tweedie model. The modeling applications in risk segmentation of insurance business are illustrated by analysis of an auto insurance claim dataset. Supplementary material...

In this work, hydrotalcite-like compounds (prepared by a simple and environmentally-friendly method) were evaluated as adsorbent's precursors for arsenic (V) removal in water. Materials were characterized by X-ray powder diffraction, N 2 adsorption-desorption at − 196 °C and thermogravimetric analyses. It was revealed by the XRD characterization that the calcined samples exhibited the characteristic reflections of the MgO and spinel crystalline phases. The thermal treatment increase gave rise to a specific surface area increment achieving a maximum at 550 °C. The effect of adsorbents' activation, reaction time, adsorbent amount, pH and initial arsenic concentrations were evaluated. Results showed that removal efficiency of arsenate increased with the increment of the annealing temperature reaching a maximum removal with the calcined sample at 550 °C. The adsorption isotherms can be well described by Freundlich model and adsorption kinetics of arsenate was adjusted by the pseudo-second-order, indicating that chemisorption was the limit step. It was demonstrated that removal capacity depends on the initial arsenic concentration where more than 98% removal was achieved with initial concentrations below 250 μg/L.

The sorptive removal properties of a synthetic A4 zeolite were evaluated against sulfur dioxide (SO2) and four reference reduced sulfur compounds (RSC: hydrogen sulfide (H2S), methanethiol (CH3SH), dimethyl sulfide (DMS, (CH3)2S), and dimethyl disulfide (DMDS, CH3SSCH3). To this end, a sorbent bed of untreated (as-received) A4 zeolite was loaded with gaseous standards at four concentration levels (10-100 part-per-billion (ppb (v/v)) at four different volumes (0.1, 0.2, 0.5, and 1 L increments) in both increasing (IO: 0.1-1.0 L) and decreasing volume order (DO: 1.0 to 0.1 L). Morphological properties were characterized by PXRD, FTIR, and BET analysis. The removal efficiency of SO2 decreased from 100% for all concentrations at 0.1 L (initial sample volume) to ∼82% (100 ppb) or ∼96% (10 ppb) at 3.6 L. In contrast, removal efficiency of RSC was near 100% at small loading volumes but then fell sharply, irrespective of concentration (10-100 ppb) (e.g., 32% (DMS) to 52% (H2S) at 100 ppb). The adsorption capacity of zeolite, if expressed in terms of solid-gas partition coefficient (e.g., similar to the Henry's law constant (mmol kg(-1) Pa(-1))), showed moderate variabilities with the standard concentration levels and S compound types such as the minimum of 2.03 for CH3SH (at 20 ppb) to the maximum of 13.9 for SO2 (at 10 ppb). It clearly demonstrated a notable distinction in the removal efficiency of A4 zeolite among the different S species in a mixture with enhanced removal efficiency of SO2 compared to the RSCs.

Structures are reported for the complexes [Rh(X)(PPh3)3] (X = NCO, NCS, N3, N(CN)2) and for the products obtained by the reaction of the NCO complex with O2 (giving [Rh(NCO)(O2)(PPh3)3]) and with triphenylboron (giving [Rh(η6-C6H5B(NCO)Ph2)(PPh3)2]), a reaction involving an unusual ligand migration from rhodium to boron. The N-bonded attachment of the cyanate and thiocyanate ligands in [Rh(X)(PPh3)3] (X = NCO, NCS) is confirmed by 31P{15N} NMR.

Degenerate semiconductors have many unique electronic structures and optical properties which give them the potential to produce localized surface plasmon resonance (LSPR). Non-stoichiometric Cu2− x S compounds have attracted much interest as photocatalysts. What kind of interesting phenomena will occur when the above aspects are combined? In order to examine this idea, in the present work the LSPR effects of Cu2− x S compounds as degenerate semiconductors and their application in the field of photocatalysis were systematically studied by combining density functional theory calculations, finite-difference time-domain simulations, and experimental preparation and characteristics. It was confirmed that the non-stoichiometric Cu2− x S compound is a typical degenerate semiconductor. The degenerate states of Cu2− x S directly lead to LSPR effects, which can be controlled by the non-stoichiometry and particle size of the Cu2− x S compounds. The enhanced photocatalytic activity of the LSPR effects was evaluated by degrading organic pollutants, revealing that LSPR effects can enable Cu2− x S to achieve photocatalytic degradation of organic pollutants driven by full-spectral irradiation. These findings suggest that further research and development on degenerate semiconductors as novel photocatalysts is worthwhile.

The phase diagrams and magnetic properties of double perovskite S r 2 C r I r O 6 have been studied by using Monte Carlo simulation based on the heat bath algorithm. The ground-state diagrams of the compound S r 2 C r I r O 6 have been calculated for different combinations of system parameters. The diagrams obtained are very rich and they give an idea of all the most stable configurations. The effects of the exchange interactions and the crystal field on the phase diagrams and magnetic properties of the system have been examined. A number of interesting phenomena have been observed such as the compensation temperature, the first and second order phase transitions, the critical triple point and the terminal critical point.

This paper is aimed to obtain the instantaneous availabilities (IAs) for the two-unit series system and parallel system with three states. By the compound S i m p s o n formula and the compound trapezoidal formula, we get the numerical solution of IA for the two-unit series system with three states based on the renewal process. With four-order R u n g e - K u t t a formula, the numerical solution of IA for the two-unit parallel system with three states is obtained based on the Markov process.

Biological aging process is the main cause to many age-related diseases. Therefore, exploring cellular level changes due to aging, chemical impacts and anti-aging compounds are of high interest in drug discovery and personalized drugs research. In this paper, we propose a model to predict the effect of chemical compounds on lifespan of Caenorhabditis elegans. We analyze the data from DrugAge database, which includes chemical compounds that affect lifespan of model organisms and use chemical descriptors and gene ontology as features. We propose a new feature selection scheme based on particle swarm optimization and correlation-based feature selection to select the most relevant features for classification task. The experimental results indicate our approach achieves higher performance over the existing methods. We discuss the benefits of our proposed feature selection schema over other methodologies and compare our results conducted by random forest with base-line support vector machine and artificial neural network classifiers.

New water soluble, enantiopure arene ruthenium compound S Ru S N -(1 R ,4 S )-[(η 6 - p -cymene)Ru{ĸNH(Bn),ĸNOH}Cl]Cl (Bn = benzyl, 1a ′) has been synthesized. The novel compound along with that previously described R Ru R N -(1 S ,4 R )-[(η 6 - p -cymene)Ru{ĸNH(Bn),ĸNOH}Cl]Cl ( 1a ) was evaluated by polarimetry, ultra-violet and circular dichroism spectroscopy. The structure of novel ruthenium derivative 1a ′ was determined by single crystal X-ray crystallography. Both enantiomers have been tested against several cancer cell lines in vitro: prostate PC-3, lung A-549, pancreas MIA PaCa-2, colorectal HCT-116, leukemia Jurkat and cervical HeLa. Both enantiomers are active and versatile cytotoxic agents, showing IC 50 values from 2 to 12 times lower than those found for cisplatin in the different cell lines evaluated. The mechanism of cell death induced by the metal compounds was analyzed in A-549 and Jurkat cell lines. Derivatives 1a and 1a ′ induced apoptotic cell death of A-549 cells while dose-dependent cell death mechanisms have been found in the Jurkat cell line. Compound-DNA interactions have been investigated by equilibrium dialysis, Fluorescence Resonance Energy Transfer (FRET) melting assays and viscometric titrations, revealing moderate binding affinity of 1a and 1a ′ towards duplex DNA. Finally, the efficacy of 1a in a preliminary in vivo assay of PC-3 xenografts in nude mice has been evaluated, resulting in a promising inhibition of tumor growth by 45%. Analysis of tumor tissue also showed a significant decrease of levels of crucial molecules in the invasive phenotype of PC-3 cells.

A series of novel teraryl oxazolidinone compounds was designed, synthesized, and evaluated for their antimicrobial activity and toxicities. The compounds with aromatic N-heterocyclic substituents at the 4-position of pyrazolyl ring showed better antibacterial activity against the tested bacteria than other compounds with different patterns of substitution. Among all potent compounds, 10f exhibited promising safety profile in MTT assays and in hERG K(+) channel inhibition test. Furthermore, its phosphate was found to be highly soluble in water (47.1 mg/mL), which is beneficial for the subsequent in vivo test. In MRSA systemic infection mice models, 10f phosphate exerted significantly improved survival protection compared with linezolid. The compound also demonstrated high oral bioavailability (F = 99.1%). Moreover, from the results of in vivo toxicology experiments, 10f phosphate would be predicted to have less bone marrow suppression.

The present paper determines the thermodynamic properties of the superconducting state in the H 2 S compound. The values of the pressure from 130 GPa to 180 GPa were taken into consideration. The calculations were performed in the framework of the Eliashberg formalism. In the first step, the experimental course of the dependence of the critical temperature on the pressure was reproduced: T C ∈ 〈 31 , 88 〉 K, whereas the Coulomb pseudopotential equal to 0.15 was adopted. Next, the following quantities were calculated: the order parameter at the temperature of zero Kelvin ( Δ ( 0 ) ), the specific heat jump at the critical temperature ( Δ C ( T C ) ≡ C S ( T C ) - C N ( T C ) ), and the thermodynamic critical field ( H C ( 0 ) ). It was found that the values of the dimensionless ratios: R Δ ≡ 2 Δ ( 0 ) / k B T C , R C ≡ Δ C T C / C N ( T C ) , and R H ≡ T C C N ( T C ) / H C 2 ( 0 ) deviate from the predictions of the BCS theory: R Δ ∈ 〈 3.64 , 4.16 〉 , R C ∈ 〈 1.59 , 2.24 〉 , and R H ∈ 〈 0.144 , 0.163 〉 . Generalizing the results on the whole family of the H n S -type compounds, it was shown that the maximum value of the critical temperature can be equal to ∼290 K, while R Δ , R C and R H adopt the following values: 6.53, 3.99, and 0.093, respectively.

We describe the multigram synthesis and in vivo efficacy studies of a donepezil‒huprine hybrid that has been found to display a promising in vitro multitarget profile of interest for the treatment of Alzheimer’s disease (AD). Its synthesis features as the key step a novel multigram preparative chromatographic resolution of intermediate racemic huprine Y by chiral HPLC. Administration of this compound to transgenic CL4176 and CL2006 Caenorhabditis elegans strains expressing human Aβ42, here used as simplified animal models of AD, led to a significant protection from the toxicity induced by Aβ42. However, this protective effect was not accompanied, in CL2006 worms, by a reduction of amyloid deposits. Oral administration for 3 months to transgenic APPSL mice, a well-established animal model of AD, improved short-term memory, but did not alter brain levels of Aβ peptides nor cortical and hippocampal amyloid plaque load. Despite the clear protective and cognitive effects of AVCRI104P4, the lack of Aβ lowering effect in vivo might be related to its lower in vitro potency toward Aβ aggregation and formation as compared with its higher anticholinesterase activities. Further lead optimization in this series should thus focus on improving the anti-amyloid/anticholinesterase activity ratio.