Search

Cell envelope-targeting antibiotics are potent therapeutic agents against various bacterial infections. The emergence of multiple antibiotic-resistant strains underscores the significance of identifying potent antimicrobials specifically targeting the cell envelope. However, current drug screening approaches are tedious and lack sufficient specificity and sensitivity, warranting the development of more efficient methods. Genetic circuit-based whole-cell biosensors hold great promise for targeted drug discovery from natural products. Here, we performed comparative transcriptomic analysis of Streptomyces coelicolor M1146 exposed to diverse cell envelope-targeting antibiotics, aiming to identify regulatory elements involved in perceiving and responding to these compounds. Differential gene expression analysis revealed significant activation of VanS/R two-component system in response to the glycopeptide class of cell envelope-acting antibiotics. Therefore, we engineered a pair of VanS/R-based biosensors that exhibit functional complementarity and possess exceptional sensitivity and specificity for glycopeptides detection. Additionally, through promoter screening and characterization, we expanded the biosensor's detection range to include various cell envelope-acting antibiotics beyond glycopeptides. Our genetically engineered biosensor exhibits superior performance, including a dynamic range of up to 887-fold for detecting subtle antibiotic concentration changes in a rapid 2-h response time, enabling high-throughput screening of natural product libraries for antimicrobial agents targeting the bacterial cell envelope. [ABSTRACT FROM AUTHOR]

With the rapid development of advanced manufacturing and information technologies, smart manufacturing has been proposed and gained wide attention. As the crucial section of achieving smart manufacturing, machining quality prediction aims to use data and statistical methods to predict the quality level of products or services during manufacturing, service provision, or product delivery. However, most data-driven methods suffer from using unimodal data, ignoring the complementary of other modal data, and using a single model in one prediction task, ignoring model unstable fluctuations corresponding to different features. To bridge these gaps, a novel self-adaptive hybrid approach is proposed for obtaining high accuracy of machining quality prediction in the industrial IoT environment. Firstly, a prototype system is designed to collect and perceive multimodal data in the manufacturing workshop/system, which enables the collection and perception of more comprehensive multimodal data of physical space. Secondly, the integration of sensors, data acquisition instruments, and ontology models is used to perform the process environment, which enables the construction of information space to store and transmit multimodal data. Meanwhile, the principal component analysis and model training sensed data are used to perform the machine learning model, which enables the construction of different information models. Thirdly, a probability model matrix-based self-adaptive hybrid prediction strategy is used to perform the machining quality prediction, which enables a better fitting degree for the quality prediction task. Finally, a real-life case study and extensive experiments are conducted to verify the effectiveness and superiority of the proposed self-adaptive hybrid approach. [ABSTRACT FROM AUTHOR]

Abstract Trichomonas gallinae is a globally distributed protozoan parasite, mainly affect the upper avian digestive tract and can bring huge economic losses to pigeon industry. The objective of the present study was to determine the prevalence and genotypes of T. gallinae in Beijing, China. A total of 569 samples of throat swabs of pigeon were collected from pigeon farms in Shunyi District, Fangshan District, Daxing District and Miyun District of Beijing. The overall prevalence was 28.30%. The significant difference in infection rates was not observed between regions, but was found between age groups. The highest prevalence was nestling pigeons (33.16%), followed by adolescent pigeons (30.05%) and breeding pigeons (20.59%). Moreover, genotype A and B of T. gallinae were identified by sequencing the ITS1/5.8S/ITS2 regions and phylogenetic analysis. To our knowledge, this is the first report to display the prevalence and genotype of T. gallinae from Beijing, China. Highlights • First survey of the prevalence and genotyping of T. gallinae in domestic pigeons in Beijing, China. • The average infection rate is 28.30% and the highest prevalence was discovered in nestling pigeons. • Both genotype A and genotype B were identified in the present study. • The results of the present study will enrich the epidemiological data of T. gallinae infection in China. [ABSTRACT FROM AUTHOR]

Background and aims It is recommended that patients with coronary heart disease (CHD) pursue a normal body weight, while the effects of body weight and weight change on prognosis are still controversial. The present study was to assess these effects using a large-scale population with CHD in China. Methods A total of 5276 patients with CHD were included from Jan 2000 to Dec 2014. Baseline and endpoint weights were measured. Outcomes including mortality and cardiovascular events were obtained. Results Relative to patients with normal weight, risks for adverse outcomes were lowest in overweight patients and similar in obese patients. Hazard ratios (HRs) and 95% confidence interval (95% CI) for all-cause death were 1.42 (1.06, 1.91) if overweight turned into normal weight and were 2.01 (1.28, 3.16) or 5.33 (2.81, 10.1) if obese turned into overweight or normal weight. Death risk increased with the extent of weight loss and moderate or large weight gain ( p <0.05 for all). Similar results were found when risks for cardiovascular mortality and events were considered. Furthermore, these results remained significant when the patients were stratified by several covariates and even when several definitions of weight change were considered. Conclusions Obesity did not increase adverse outcome risks in patients with CHD. Both weight loss and weight gain increased adverse outcome risks regardless of baseline body weight. The findings suggest that maintaining a stable weight may be a better strategy for the reduction of risks for cardiovascular outcomes and all-cause death in patients with CHD. [ABSTRACT FROM AUTHOR]

This study investigates the efficiencies and mechanisms of the catalytic degradation of polychlorinated dibenzo-p-dioxins and furans (PCDD/Fs) first, in simulated laboratory conditions and then, in a commercial municipal solid waste incineration (MSWI) plant. Five commercially available V 2 O 5 -WO 3 /TiO 2 (VWTi) catalysts were tested. The degradation efficiency of PCDD/Fs in the simulated flue gas ranged 22.8–91.7% and was generally higher than that in the MSWI flue gas of 8.0–85.4%. The degradation efficiency of PCDD/Fs in the real flue gas of the MSWI plant was largely hindered by the complex composition of the flue gas, which could not be completely reproduced in the simulated laboratory conditions. Furthermore, the degradation of the higher chlorinated PCDD/Fs was easier compared to the lower chlorinated ones in the presence of the VWTi catalysts, which was primarily driven by the tendency of the higher chlorinated PCDD/Fs to be adsorbed on the surface of the catalyst and further destructed due to their lower vapor pressure. In addition, powdered catalysts should be preferred over the honeycomb shaped ones as they exposed higher PCDD/Fs degradation efficiencies under equal reaction conditions. The chemical composition and a range of the relevant to the study properties of the catalysts, such as surface area, crystallinity, oxidation ability, and surface acidity, were analyzed. The study ultimately supports the identification of the preferred characteristics of the VWTi catalysts for the most efficient degradation of toxic PCDD/Fs and elucidates the corresponding deactivation reasons of the catalysts. [ABSTRACT FROM AUTHOR]

The sustainable-release property and spreadability of microencapsulated pesticide on blades have attracted special interest mainly because they are related to the utilization of pesticide. In this work, polysiloxane sodium carboxylate (PSiSC) surfactant with double hydrophobic chains has been introduced for the first time into the capsule shell materials to improve the spreadability of the chlorpyrifos microcapsules on rice blades. The silicone chlorpyrifos microcapsules have been prepared with PSiSC/gelatin (GE)/sodium carboxymethylcellulose (NaCMC) by complex coacervation method. Optical microscopy, scanning electron microscopy, laser particle size analyzer, fourier-transform infrared, energy dispersive X-ray spectroscopy, contact angle measurement and UV/VIS spectrometer are used to characterize the silicone chlorpyrifos microcapsules. The PSiSC/NaCMC/GE microcapsules that exhibit the chlorpyrifos encapsulation rate of 50.8%, surface smooth, the mean diameter around 3.5 μm and shell thickness of 285 nm, fabricated with 1.2 mmol/L PSiSC surfactant at pH 4.6. The chlorpyrifos-loaded microcapsules are of remarkable sustainable-release property. The PSiSC/NaCMC/GE microcapsules own high spreadability on the rice blades, which promotes increasing the residual amount of chlorpyrifos microcapsules on hydrophobic blades, thereby improving the utilization of chlorpyrifos. [ABSTRACT FROM AUTHOR]

Anfibatide (ANF) is a GPIb antagonist derived from the protein complex agglucetin. Previous studies have showed that it has protective effect on cerebral ischemia/reperfusion injury, the mechanism of which is still unclear, however. The present study was designed to investigate the protective effect of ANF on cerebral I/R injury in rats and the possible mechanisms. Focal cerebral ischemia was induced by 90 min of transient middle cerebral artery occlusion (MCAO). ANF (1, 2, 4 μg/kg) was achieved by intravenous injection after 120 min of MCAO followed by 1 h, 24 h ,48 h and 72 h reperfusion. Neurological deficit, infarct volume, histopathology, neuronal apoptosis, NeuN and the expression of TLR4, total and phosphorylated c-Jun NH 2 -terminal kinase (JNK/p-JNK), Bcl-2, Bax, caspase-3, NF-κB protein in rat brain, the levels of IL-1β, IL-6 and TNF-α in serum were evaluated 72 h after reperfusion. ANF could significantly decrease neurological score, reduce the infarct volumes, ameliorate the histopathological alteration, attenuate the neuronal apoptosis and increase the fluorescence density of NeuN in the rat brain. Furthermore, ANF could obviously decrease the expression of TLR4, p-JNK, caspase-3, NF-κB , relative ratio of Bax/Bcl-2 in brain and the levels of IL-1β, IL-6 and TNF-α in serum. The results indicate that ANF has protective effect against cerebral I/R injury in rats and the underlying mechanism may be associated with the suppression of apoptosis through inhibiting TLR4/JNK/caspase-3 signaling pathway. [ABSTRACT FROM AUTHOR]

Background Both glycated albumin (GA) and glycated hemoglobin (HbA1c) reflect the mean glucose levels. This study was conducted to investigate the relationships among GA, HbA1c, and arterial stiffness in the general population. Methods A total of 11,014 participants were included. Serum GA; HbA1c; and arterial stiffness indices, including brachial-ankle pulse wave velocity (baPWV) and central systolic blood pressure (cSBP), were measured. Single-factor and multivariate regression analyses were performed. Receiver operating characteristic (ROC) analysis was performed to compare the predictive value of GA, HbA1c, and their combination for arterial stiffness. All analyses were stratified by sex. Results Men had a lower GA level than women. GA, HbA1c, and plasma glucose levels were correlated. The levels of baPWV and cSBP increased across sex-specific quartiles of GA and HbA1c ( P for trend < 0.001 for all). Both GA and HbA1c were positively related to elevated baPWV and cSBP after adjusting for conventional factors ( P < 0.05 for all). These relationships remained significant when participants were divided into groups with normal glucose tolerance, prediabetes, or diabetes. Regarding screening for elevated baPWV and cSBP, the values of the area under the ROC curve (AUC) for GA were similar to those for HbA1c in men but were lower than those for HbA1c in women. The combination of GA and HbA1c did not improve the AUC compared with HbA1c alone. Conclusions Both GA and HbA1c were associated with arterial stiffness. The predictive value of GA for arterial stiffness was similar in men but lower in women compared with that of HbA1c. [ABSTRACT FROM AUTHOR]

This study proposed a novel approach based on the 3D discrete element method (DEM) to simulate the progressive delamination in unidirectional carbon fibre reinforced polymer (CFRP) composite laminates. A hexagonal packing strategy was used for modelling 0 ∘ representative plies, the interface between different plies was modelled with one bond and seven bonds following the conservation of energy principle and a power law. The number of representative layers and the stiffness of bonds within these layers were calibrated with a comparison of results obtained from finite element method and theoretical analysis. DEM simulations of delamination with both interface models were conducted on unidirectional composites for double cantilever beam (DCB), end-loaded split (ELS) and fixed-ratio mixed-mode (FRMM) tests. It was found that the seven-bond interface model has a better agreement with experimental data in all three tests than the one-bond interface model by adopting the proposed seven-bond arrangement in terms of the progressive delamination process. The main advantages of the present interface model are its simplicity, robustness and computational efficiency when elastic bonds are used in the DEM models. • 3D discrete element model with packed particles for anisotropic composite laminae. • A novel bond approach with discrete element method for progressive delamination. • Energy conservation principle based bond properties for interlaminar interface. • Mode-I, mode-II and mix-mode fracture are captured with progression failure. [ABSTRACT FROM AUTHOR]

The article presents a case study of a 21-year-old Chinese woman who was taken to the emergency department because of intermittent psychogenic seizure and was diagnosed with anti-N-methyl-D-aspartate (NMDA) receptor encephalitis. Topics discussed include the diagnosis of pelvic mass through abdominal ultrasound and computed tomography (CT), the trigger of anti-NMDA receptor encephalitis by ovarian cystic teratoma, and the calcific components in the pelvic mass.

The mechanical behaviour of unidirectional fibre-reinforced polymer composites subjected to transverse tension was studied using a two dimensional discrete element method. The Representative Volume Element (RVE) of the composite was idealised as a polymer matrix reinforced with randomly distributed parallel fibres. The matrix and fibres were constructed using disc particles bonded together using parallel bonds, while the fibre/matrix interfaces were represented by a displacement-softening model. The prevailing damage mechanisms observed from the model were interfacial debonding and matrix plastic deformation. Numerical simulations have shown that the magnitude of stress is significantly higher at the interfaces, especially in the areas with high fibre densities. Interface fracture energy, stiffness and strength all played important roles in the overall mechanical performance of the composite. It was also observed that tension cracks normally began with interfacial debonding. The merge of the interfacial and matrix micro-cracks resulted in the final catastrophic fracture. [ABSTRACT FROM AUTHOR]

Abstract: The YCbCr (luminance, chrominance-blue, and chrominance-red) color space is adopted in video codecs or transmission, while the HSV (hue, saturation and value) color space is used in some video analysis algorithms. In this paper, a fast algorithm based on fixed-point digital signal processors (DSPs) is proposed for YCbCr to HSV conversion. Floating-point multiplications are replaced with fixed-point shifts, 16-bit fixed-point multiplications, and additions. To compensate for rounding error and convert floating-point multiplication into 16-bit fixed-point multiplication in the calculation, tables occupying 225bytes and 256bytes are established, respectively. According to the experimental results, the error caused by the proposal is within the acceptable range. At the same time, the proposed algorithm is about 10 times faster than traditional YCbCr to HSV conversion algorithm on a fixed-point digital signal processor (DSP) platform and about 1.41 times faster on a personal computer (PC) platform. [Copyright &y& Elsevier]

Highlights: [•] Combustion gases generated by a methane burner were used to create a simulated flue gas atmosphere. [•] Trace levels of gaseous benzene were catalytically oxidized under simulated flue gas condition. [•] Nano-TiO2-supported catalyst exhibited higher activity despite its lowest V content. [•] No competition effect between benzene oxidation and NO x reduction was observed. [•] Molecular structures of surface VO x species were investigated and activation energies were calculated. [Copyright &y& Elsevier]

Abstract: Background: The American Heart Association's 2020 Strategic Goals define a new concept of cardiovascular health. However, the prevalence of ideal cardiovascular health outside of the United States is unclear, and its relationship with psychological status has not been reported. Method: We included 9962 participants (mean age 47.1years; 44.2% women) from the survey of the Disease Risk Evaluation and Health Management study from October 2009 to Feb 2012. The prevalence of poor, intermediate, and ideal cardiovascular health levels were calculated, and psychological status was assessed using the 21-item Depression Anxiety Stress Scales. Results: After adjusting for sex and age, only 0.5% of the participants met ideal levels of all 7 cardiovascular health metrics, and 26.9% presented with 5 to 7 ideal health metrics. Fasting plasma glucose was the most prevalent ideal metric (71.2%), whereas physical activity was the least prevalent (18.1%). Women had a significantly higher proportion of 5 to 7 ideal health metrics compared with men (40.4% versus 13.4% after adjusting for age), and the proportion of participants who had 5 to 7 ideal health metrics significantly decreased with age (P <0.001 for trend). Furthermore, the scores for depression, anxiety, and stress showed a negative correlation with the number of ideal health metrics, with regression coefficients of −0.07, −0.07, and −0.11, respectively (P <0.05). Conclusions: Few adults met ideal levels of cardiovascular health. Individuals, communities, and health-care providers in China should be better integrated to pay closer attention to primordial prevention of unhealthy lifestyles and psychological problems. [Copyright &y& Elsevier]

Abstract: Background: Most biomarkers lack clinical sensitivity and specificity for predicting adverse outcomes in patients with acute coronary syndromes (ACS). We identified potential predictors through proteomic analysis. Methods: Serum proteomic analysis was performed by surface-enhanced laser desorption/ionization protein chip technology in 409 patients with ACS. The primary endpoints were 30-day and 3-year occurrence of major adverse cardiovascular events (cardiac death, non-fatal myocardial infarction and target lesion revascularization). Results: A m/z 4174.39 peak was associated with an increased incidence of 3-year events. In multivariate analysis, the m/z 4174.39 peak showed an independent correlation with 3-year (over 30-day) events (hazard ratio, 2.33; 95% confidence interval (CI), 1.23 to 4.39; P =0.009 for the fourth versus first quartile), while the creatine kinase MB fraction (CK-MB) and troponin T levels were associated with 30-day events ((ln CK-MB: hazard ratio, 1.36; 95% CI, 1.07 to 1.73; P =0.013); (ln troponin T: hazard ratio, 1.36; 95% CI, 1.12 to 1.64; P =0.002)). Conclusions: The m/z 4174.39 peak is a strong marker for predicting the long-term outcomes, and may correspond to a new biomarker, such as a member of the CXC chemokine family, and provide additional prognostic value in ACS. [Copyright &y& Elsevier]

Abstract: Gaseous 1,2-dichlorobenzene (1,2-DCBz) was photocatalytically decomposed on a powdered TiO2 layer using UV-light, or the latter combined with ozone addition. The effect of various experimental parameters was studied, including inlet concentrations of ozone, UV irradiation or not, carrier gas (dry air or nitrogen) and treatment time period. A temperature of 150°C is selected, to replicate flue gas conditions after bag house filter. An optimum ozone addition of ca. 165ppm was established, higher concentrations barely improving photocatalytic removal. Possible pathways and mechanisms are discussed on the basis of the intermediate products identified, the chloride ions distribution in the effluent and catalyst surface, and a carbon conversion balance. [Copyright &y& Elsevier]

Abstract: Sulphur compounds, including (NH4)2SO4 and pyrite, were tested as suppressants in a hazardous waste incineration facility. The test results suggested that adding sulphur compounds only slightly reduced PCDD/F stack emissions; this restricted effect was attributed to the release of fly ash in large amounts during the sulphur adding experiments, i.e., it was due to a malfunctioning of the baghouse filter. Nevertheless, for the combined flow of flue gas+fly ash a reduction of more than 50% was achieved for the total PCDD/F concentrations and the total toxic concentrations, and an even higher inhibition capability was observed for PCDD. Also, a simulation of the thermodynamic equilibrium conditions by sulphur dioxide was conducted in the domain of experimental interest. Deactivation of catalysts, which promote PCDD/F formation, was found to be the dominant inhibition mechanism in low temperature PCDD/F formation. SO2 could also inhibit the formation of molecular Cl2 via the Deacon reaction, but that was not the main reason for inhibition. [Copyright &y& Elsevier]

Abstract: In order to determine the baseline contamination by polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) in different areas in China, prior to the construction of municipal solid waste incinerators (MSWIs), a total of 32 representative soil samples was collected near 16 incinerators and analyzed for their PCDD/F concentrations. The PCDD/F baseline concentrations in the soil samples ranged from 0.32 to 11.4ng I-TEQ kg−1 (dry matter), with average and median value of 2.73 and 2.24ng I-TEQ kg−1 (dry matter), respectively, and a span between maximum and minimum recorded value of 36. The PCDD homologues predominated in 26 out of 32 soil samples, with the ratio (PCDDs)/(PCDFs) ranging from 1.1 to 164; however in the other 6 samples, PCDF homologues were larger, with the same ratio varying from 0.04 to 0.8. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used to examine PCDD/F amount and profile in these soil samples, and their possible associations with known emission sources: in this process 6 really distinct isomer fingerprints were identified. Background PCDD/F levels and profiles were comparable to those found in soils from China and other countries and indicate a rather low baseline PCDD/F contamination of soils. The present data provide the tools for future assessment of a possible impact of these MSWIs. [Copyright &y& Elsevier]

Abstract: A representative element of the cross-ply laminate was modeled by the discrete element method (DEM) to analyze the stresses distribution. The DEM modeling results were compared with those from alternative approaches to validate the DEM model. The transverse cracking and interfacial delamination in []s and []s cross-ply laminates under transverse loading were analyzed by comparing crack densities as well as stiffness reduction with those from experiments and other numerical methods. It was found that the proposed DEM model can simultaneously capture the transverse cracking and delamination phenomenon, and can predict the variation of crack density and stiffness reduction accurately. [Copyright &y& Elsevier]

Abstract: The fly ash used in this study was collected from a bag filter in a medical waste rotary kiln incineration system, using lime and activated carbon injection followed by their collection as mixed fly ash. Experiments were conducted on fly ash in a quartz tube, heated in a laboratory-scale horizontal tube furnace, in order to study the effect of temperature and nitrogen flow rate on the removal of PCDD/Fs. Results indicated that in this study PCDD/Fs in the fly ash mostly were removed and desorbed very little into the flue gas under thermal treatment especially when the heating temperature was higher than 350°C, and dechlorination and destruction reactions took important part in the removal of PCDD/Fs. However, in terms of flow rate, when flow rate was higher than 4cms−1, destruction efficiency of PCDD/Fs decreased dramatically and the main contributors were P5CDF, H6CDF and H7CDF desorbed to flue gas, the PCDD/Fs in the fly ash decreased with enhanced flow rate. [Copyright &y& Elsevier]

Abstract: Photocatalysis is applied increasingly in addressing and solving environmental and energy-related problems. Especially the TiO2-derived catalysts attract attention because of their catalytic efficiency, wide range of applications, ease in use, and low cost (it costs about 150 Yuan a kilogram in China). This review first describes the principles of photocatalytic destruction by semiconductors and then focuses on degradation rates and reaction mechanisms in a variety of photocatalytic uses of modified TiO2. Finally, these concepts are illustrated by selected examples relating to the photocatalytic degradation of organic persistent pollutants, such as polychlorinated benzenes (PCBz), biphenyls (PCB) and dibenzo-p-dioxins and dibenzofurans (PCDD/Fs). And some approaches towards industrial application are analyzed. [Copyright &y& Elsevier]

Abstract: A particle discrete element method (DEM) was employed to simulate transverse cracking in laminated fiber reinforced composites. The microstructure of the laminates was modeled by a DEM model using different mechanical constitutive laws and materials parameters for different constituents, i.e. fiber, matrix and fiber/matrix interface. Rectangular, hexagonal and random fiber distributions were simulated to study the effect of fiber distribution on the transverse cracking. The initiation and dynamic propagation of transverse cracking and interfacial debonding were all captured by the DEM simulation, which showed similar patterns to those observed from experiments. The effect of fiber volume fraction was also studied for laminae with randomly distributed fibers. It was found that the distribution and volume fraction of fibers affected not only the transverse cracking path, but also the behavior of matrix plastic deformation and fiber/matrix interface yielding in the material. [ABSTRACT FROM AUTHOR]

Abstract: Discrete element method (DEM) was used to simulate the dynamic process of microbond test of fiber reinforced composites, in which the fiber and matrix were modeled as elastic and elastic–plastic materials, respectively. The interface between fiber and matrix was represented by a bilinear contact softening model. Plastic deformation and progressive cracking of the matrix were observed in the simulation with comparable similarity to the existing experimental results. The initiation and propagation of interfacial debonding were also captured by the DEM simulations, whereas it is very difficult to achieve this by other numerical methods. Vertical and inclined vises with two different vise angles were tested in the simulations. It was found that both vise geometry and vise angle had significant effect on the damages of the material, and the inclined vise was sensitive to the vise angle in terms of large variation of cutting force. The developed DEM model can also be applied to predict material damages in other more complicated fiber reinforce composite system. [Copyright &y& Elsevier]

Pharmacophore approaches have become one of the major tools in drug discovery after the past century''s development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening, de novo design and lead optimization. Despite these successes, pharmacophore approaches have not reached their expected full capacity, particularly in facing the demand for reducing the current expensive overall cost associated with drug discovery and development. Here, the challenges of pharmacophore modeling and applications in drug discovery are discussed and recent advances and latest developments are described, which provide useful clues to the further development and application of pharmacophore approaches. [Copyright &y& Elsevier]

Summary: Objective: Support vector machine (SVM), a statistical learning method, has recently been evaluated in the prediction of absorption, distribution, metabolism, and excretion properties, as well as toxicity (ADMET) of new drugs. However, two problems still remain in SVM modeling, namely feature selection and parameter setting. The two problems have been shown to have an important impact on the efficiency and accuracy of SVM classification. In particular, the feature subset choice and optimal SVM parameter settings influence each other; this suggested that they should be dealt with simultaneously. In this paper, we propose an integrated scheme to account for both feature subset choice and SVM parameter settings in concert. Method: In the proposed scheme, a genetic algorithm (GA) is used for the feature selection and the conjugate gradient (CG) method for the parameter optimization. Several classification models of ADMET related properties have been built for assessing and testing the integrated GA–CG-SVM scheme. They include: (1) identification of P-glycoprotein substrates and nonsubstrates, (2) prediction of human intestinal absorption, (3) prediction of compounds inducing torsades de pointes, and (4) prediction of blood–brain barrier penetration. Results: Compared with the results of previous SVM studies, our GA–CG-SVM approach significantly improves the overall prediction accuracy and has fewer input features. Conclusions: Our results indicate that considering feature selection and parameter optimization simultaneously, in SVM modeling, can help to develop better predictive models for the ADMET properties of drugs. [Copyright &y& Elsevier]

Abstract: 8-Chloro-cAMP (8-Cl-cAMP) and its metabolite 8-chloro-adenosine (8-Cl-Ado) inhibit cell growth by 8-Cl-Ado-converted 8-Cl-ATP that targets cell-cycle control and RNA metabolism. However, the cell-cycle checkpoint pathways remain to be identified. Recent studies have shown that 8-Cl-cAMP administration and 8-Cl-Ado exposure may damage chromosomal DNA in vivo and in vitro. In this study, we demonstrate that 8-Cl-Ado-induced DNA damage activates G2/M phase checkpoint, which is associated with ATM-activated CHK1-CDC25C-CDC2 pathway joined by BRCA1-CHK1 branch in apoptosis-resistant human myelocytic leukemia K562 (p53-null) cells. Inhibition of CHK1 kinase by Gö6976, an inhibitor of CHK1 activity, can promote DNA damage and lead to the activation of CHK2, converting G2/M checkpoint into intra-S-phase checkpoint in which two parallel branches, the ATM-CHK2-CDC25A-CDK2 and the ATM-NBS1/SMC1 cascades, are involved. These observations may provide aid in better understanding of the mechanisms of 8-Cl-cAMP and 8-Cl-Ado actions and in potential design of the combined therapy. [Copyright &y& Elsevier]

Abstract: 8-Chloro-cAMP and 8-chloro-adenosine (8-Cl-Ado) are known to inhibit proliferation of cancer cells by converting 8-Cl-Ado into an ATP analog, 8-chloro-ATP (8-Cl-ATP). Because type II topoisomerases (Topo II) are ATP-dependent, we infer that 8-Cl-Ado exposure might interfere with Topo II activities and DNA metabolism in cells. We found that 8-Cl-Ado exposure inhibited Topo II-catalytic activities in K562 cells, as revealed by decreased relaxation of the supercoiled pUC19 DNA and inhibited decatenation of the kinetoplast DNA (kDNA). In vitro assays showed that 8-Cl-ATP, but not 8-Cl-Ado, could directly inhibit Topo IIα-catalyzed relaxation and decatenation of substrate DNA. Furthermore, 8-Cl-ATP inhibited Topo II-catalyzed ATP hydrolysis and increased salt-stabilized closed clamp. In addition, 8-Cl-Ado exposure decreased bromo-deoxyuridine (BrdU) incorporation into DNA and led to enhanced DNA double-stranded breaks (DSBs) and to increased formation of γ-H2AX nuclear foci in exposed K562 cells. Together, 8-Cl-Ado/8-Cl-ATP can inhibit Topo II activities in cells, thereby inhibiting DNA synthesis and inducing DNA DSBs, which may contribute to 8-Cl-Ado-inhibited proliferation of cancers. [Copyright &y& Elsevier]

Abstract: In this study, support vector machine (SVM) method combined with genetic algorithm (GA) for feature selection and conjugate gradient (CG) method for parameter optimization (GA–CG–SVM), has been employed to develop prediction models of human plasma protein binding rate (PPBR) and oral bioavailability (BIO). The advantage of the GA–CG–SVM is that it can deal with feature selection and SVM parameter optimization simultaneously. Five-fold cross-validation as well as independent test set method were used to validate the prediction models. For the PPBR, a total of 692 compounds were used to train and test the prediction model. The prediction accuracy by means of 5-fold cross-validation is 86% and that for the independent test set (161 compounds) is 81%. These accuracies are markedly higher over that of the best model currently available in literature. The number of descriptors selected is 29. For the BIO, the training set is composed of 690 compounds and external 76 compounds form an independent validation set. The prediction accuracy for the training set by using 5-fold cross-validation and that for the independent test set are 80% and 86%, respectively, which are better than or comparable to those of other classification models in literature. The number of descriptors selected is 25. For both the PPBR and BIO, the descriptors selected by GA–CG method cover a large range of molecular properties which imply that the PPBR and BIO of a drug might be affected by many complicated factors. [Copyright &y& Elsevier]

Abstract: The experimental test of co-incinerating Chinese raw municipal solid waste (MSW) and coal in a laboratory-scale tubular reactor was first reported in present study, and the emission of normal gas components and the effects of the S/Cl molar ratio or coal mixing percentages on polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDDs/Fs) emission were investigated and discussed. The results indicated that OCDD was the only PCDD homologues since others like TCDD-HpCDD was hardly detected, while as the categories of PCDF homologues were comparatively much more general. The amount of PCDD was much larger than that of PCDF in all operating conditions. Since ∑PCDF/∑PCDD<<1, the dominant role of the precursor formation was proven in our experimental conductions. With increasing the coal addition to MSW (from 0 to 16%), PCDD and PCDF were reduced considerably. Coal and MSW may suppress the PCDD/F emissions efficiently (over 95%) during the MSW incineration process. The PCDD/F suppression results of the present study could be helpful guidance to the industrial application of Chinese MSW and auxiliary coal co-incineration processes. The PCDD/F stack emission data of two industrial incinerators using co-incineration technology in China seem to have a great positive reduction of PCDDs/Fs. [Copyright &y& Elsevier]

Abstract: Chlorine source is indispensable for polychlorinated dibenzo-p-dioxin and furan (PCDD/F) formation during municipal solid waste (MSW) incineration. Inorganic chlorine compounds were employed in this study to investigate their effects on PCDD/F formation through heterogeneous synthesis on fly ash surfaces. A fly ash sample obtained from a fluidized bed incinerator was sieved to different size fractions which served as the PCDD/F formation sources. The capability of different metal chlorides which facilitate the formation of PCDDs/Fs was found to follow the trends: Na < Mg < K < Al < Ca, when two particle fractions of >177 μm and 104–125 μm were used in the experiments. However, the capability of NaCl, MgCl2 and KCl did not seem much different from each other, whereas CaCl2and AlCl3 were much more active in PCDD/F formation. NaCl and MgCl2 were relatively effective to produce more PCDDs, while KCl, AlCl3 and CaCl2 generated more PCDFs during heterogeneous reactions occurring on fly ash. 2,3,7,8-TCDF was the most significant contributor to the toxicity of the PCDDs/Fs formed from inorganic chlorine sources. Decreasing the sizes of fly ash particles led to more active formation of PCDDs/Fs when NaCl was used as inorganic chlorine in the experiment. The highest PCDDs/Fs produced from particles with size <37 μm, while the lowest PCDDs/Fs produced from particles with size >177 μm. The toxicity generally increased with decreasing size of the fly ash particles. The formation of PCDDs was mainly facilitated by the two size fractions, 104–125 μm and <37 μm, while the formation of PCDFs was favored by the two other size fractions, >177 μm and 53–104 μm. [Copyright &y& Elsevier]

Abstract: 10mol% Gd2O3-doped CeO2 (20GDC) nanoparticles have been synthesized via carbonate coprecipitation using ammonium carbonate as the precipitant. In order to alleviate the agglomeration of the nanoparticles during synthesis, ultrasonic and surfactants including sodium oleate and polyethylene glycol 400 were applied to disperse the precursor suspensions. It was found that the deagglomeration treatment to the precursor by ultrasonic and surfactants was effective in improving the size distribution and sinterability of the final 20GDC nanoparticles. The 20GDC nanoparticles resulted from the combined deagglomeration treatment reached to a relative density of above 99.5% after sintered at 1100°C for 4h. [Copyright &y& Elsevier]

Abstract: Metallophthalocyanines bearing substituents are found to be efficient catalysts for nitrene transfer reactions. Under optimized reaction conditions, aziridination of alkenes and amidation of Cith PhI=NTs by using 3-trifluromethylphenyoxy-substituted phthalocyanine-iron complex led to the highest yields of 90% and 85% for 4-methylstyrene and 4-ethyltoluene, respectively. [Copyright &y& Elsevier]

Abstract: New 5-coordinated aluminum complexes bearing a phenolic ligand and two 2,4-dimethyl-8-hydroxyquinoline ligands were synthesized for application to organic light-emitting devices. The effects of the difference in the structure of the phenolic ligands on the photoluminescence (PL) and electroluminescence (EL) properties were studied. The PL properties were measured in solution, powder, and vacuum-sublimed film states, and the EL properties were measured for devices with an organic double-layer structure. In all cases, the emissions (PL and EL) from these complexes were attributed to the π–π* transitions in the 2,4-dimethyl-8-hydroxyquinoline ligand. The 5-coordinated Al complexes with a phenolic ligand show an emission band in a shorter wavelength region than that of the 6-coordinated complexes bearing three 8-hydroxyquinoline ligands. As a result of the blue-shift of the emission band, the 5-coordinated Al complexes show bluish emission, which is advantageous for fabrication of white color light-emitting devices. Although the effect of the structure of the phenolic ligands on the spectroscopic properties of the films was very small, it affected the characteristics of the light-emitting devices to some extent. [Copyright &y& Elsevier]

Conventional criteria and indices of aromaticity, including electronic, geometric, energetic and magnetic aspects have been applied to examine the aromaticity of five typical transition metal heterocyclic complexes, i.e. six-membered osmabezene 1 and iridabenzene 2, five-membered cobaltacyclopentadiene 3 and iridacyclopentadiene 4, and four-membered tungstacyclobutadiene 5. The results show that the cyclic, planar, conjugated and Hu¨ckel 4n+2 rule’s criteria in the transition-metal-containing heterocycles of the five complexes studied are all met. Five quantitative aromaticity indices, including Bird aromatic index (In), homodesmotic reaction aromatic stabilization energy (HASE), absolute hardness (η), diamagnetic susceptibility exaltation (Λ) and NMR chemical shift (δH), qualitatively lead to a consistent and affirmative conclusion that all of them are aromatic. However, they fail to draw a common conclusion for their relative magnitudes of aromaticity, which proves once again the multidimensional character of aromaticity. [Copyright &y& Elsevier]

The electronic reason for the stabilization of osmabenzyne Os[&z.tbnd6;C&z.sbnd;C(SiMe3)&z.dbnd6;C(CH3)&z.sbnd;C(SiMe3)&z.dbnd6;CH]Cl2(PPh3)2 has been examined with the aid of orbital interaction analysis and density functional theory calculations. The results show that the six-membered metallacycle exhibits somewhat aromatic properties. The filled metal dx2−y2-orbital interacts with the equatorial p-orbital of the high reactive carbyne carbon (&z.tbnd6;C) in a back-bonding fashion, which can deactivate the carbyne carbon. The chloride ligand trans to the carbyne carbon, which is a stronger π-donor, can enhance the d–p interaction. On the other hand, the π-donor ligand trans and cis to the carbyne carbon benefit the dxz–3π back-bonding interaction between the metal and carbon unit, hence stabilizing the osmabenzyne. And the silyl group on the carbon adjacent to the carbyne carbon can prevent the protonation back to the corresponding osmabenzene through its polarization effect in a way. [Copyright &y& Elsevier]

A free cinchona alkaloid derivative, which can be recovered and reused in the same way as the reported soluble polymer-supported cinchona alkaloid-derived ligands, was applied to the homogeneous asymmetric dihydroxylation of olefins. The molar ratio of ligand/olefin was 5%, being much lower than that required for the corresponding soluble polymer-supported ligands (10–25%). Yields of 82–93% and ees of 89–99% have been obtained. [Copyright &y& Elsevier]

A novel zinc(II) metal-organic framework (MOF) {[(CH 3 ) 2 NH 2 ] 2 [Zn 5 (TDA) 4 (TZ) 4 ] . 4DMF} n ( 1 ) (H 2 TDA = thiophene-2,5-dicarboxylic acid and HTZ = 1 H -1,2,4-Triazole) based on Zn 5 (COO) 2 (TZ) 4 pentametallic clusters and thiophene-2,5-dicarboxylic acid was synthesized and structurally characterized via the mixed-ligand strategy. This MOF exhibits a uninodal 6-connected anionic framework with pcu topology and shows solvent stability. Post-functionalization via cation exchange of 1 with Eu 3+ and Tb 3+ afforded two lanthanide (III) functionalized MOFs: Eu 3+ @1 and Tb 3+ @1 . 1 as well as Eu 3+ @1 and Tb 3+ @1 were utilized as a highly selective and sensitive turn-off luminescent sensors for detecting aniline, benzaldehyde in DMF and Cr 2 O 7 2− , CrO 4 2− in water with low detection limits. More importantly, it is rather rare in MOF-based luminescent probes that 1 and its lanthanide (III) post-functionalized materials ( Eu 3+ @1 and Tb 3+ @1 ) can detect aniline, benzaldehyde, Cr 2 O 7 2− and CrO 4 2− . Furthermore, the sensitivity of 1 as luminescent probes for detecting aniline and benzaldehyde could be improved via post-functionalization with Eu 3+ ions. [ABSTRACT FROM AUTHOR]

Abstract Outcrop mapping of a chalk cliff and wavecut platform in Thanet, Southeast England show a complex fracture pattern that seems to be controlled by meso-scale strike-slip faults within the chalk. The response of these faults to changes to in situ stress and fluid pressure is thought to control the nucleation and propagation of fractures in the chalk. In this study the DEM (Discrete Element Method) technique has been employed as a follow up to previous field and numerical (boundary and finite element method) investigations to ascertain the role of the faults in the initiation and nucleation of fractures The role of fluid pressure, in-situ stress, and fault geometry are recognised as focal factors. The generation of localised areas of tensile stresses due to fluid pressure and stress perturbations have been shown to cause the initiation of fractures around the fault bends. For releasing bends, localised tensile stresses tend to occur along the central segment of the fault bend, whereas for restraining bends, tensile stresses are more likely to develop on the outer edges of the fault bend. The dissimilarity in the fracturing process due to differences in the geometry of pre-existing faults demonstrates the significance of both fault geometry and fluid behaviour in controlling fracturing. Highlights • We investigated the behaviour of faults at a chalk cliff and wavecut platform at Thanet, UK. • The discrete element numerical technique was implemented. • Fluid pressure, in-situ stresses and fault geometry greatly influence fracture proliferation. • The orientation of propagating fractures is found to be perpendicular to the fault plane. • Fluid pressure and stress perturbations are shown to initiate fracturing around fault bends. [ABSTRACT FROM AUTHOR]

Abstract This paper presents a new concept to place continuous curved fibres for carbon fibre reinforced polymer (CFRP) composites, which can be fulfilled by potential additive or hybrid manufacturing technology. Based on the loading condition, principal stress trajectories are generated through finite element analysis (FEA) and used as the guidance for the placement paths of carbon fibres. Three numerical cases including an open-hole single ply lamina under uniaxial tension and open-hole cross-ply laminate under biaxial tension and normal pressure are studied and compared with traditional reinforced composites with unidirectional fibres. The modelling results show that the stress concentration in both fibre and matrix are reduced significantly by the curved fibre placement and the stiffness of CFRP composites have been improved. This concept of performance-driven optimization method could lead to a useful tool for the design of future 3D printing process for fibre reinforced composites. [ABSTRACT FROM AUTHOR]

Highlights • A parallel-bonded chemical corrosion (PCE) model for modelling corroded rocks (limestone) is developed. • Nuclear Magnetic Resonance (NMR) and triaxial compression tests are carried to determine the damage law of the PCE model. • The PCE model is implemented in Discrete Element Method (DEM) and calibrated by experiments. • The PCE model is applied to investigate the chemical effects on crack propagation in rocks. Abstract The mechanical behaviours of rock mass are influenced by the presence of cracks at the microscopic and macroscopic levels. When coupled with corrosion by chemical ions in ground water, these cracks can cause instabilities and fragmentation near the excavated surface of underground structures, such as shield tunnels, etc. This paper presents the development of a parallel-bonded chemical corrosion (PCC) model for modelling corroded rocks (limestone). The model extends the bonded-particle model (BPM) by adding a chemically induced damage law to the particle bond. The damage law of the PCC model is derived from Nuclear Magnetic Resonance (NMR) and triaxial compression tests. The PCC model is validated with experimental results and is capable of simulating the micro-damage evolution process as well as predicting the macro-mechanical degradation caused by the chemical corrosion. It is then applied to investigate chemical effects on crack initiation, propagation, coalescence, and the mechanical properties of the limestone containing pre-existing flaws. Microscale correlations are derived linking the crack propagation process, flaw distribution and the effects of chemical corrosion. [ABSTRACT FROM AUTHOR]

A new cobalt(II) metal–organic framework (MOF), {[Co 4 (TDA) 3 (HCOO) 2 (TPT) 2 (DMF) 2 ]·4DMF·2H 2 O} n ( 1 ) (H 2 TDA = thiophene-2,5-dicarboxylic acid and TPT = 2,4,6-tris(4-pyridyl)-1,3,5-triazine) has been synthesized via a mixed ligands approach and structurally characterized by elemental analysis, infrared spectra, powder X-ray diffraction, thermogravimetric analysis, and single crystal X-ray diffraction. Interestingly, two neighboring Co(II) ions of 1 can be connected via µ 2 -O from HCOO − anions and TPT ligands to form a 3D (3,3)-connected cationic net with a Schläfli symbol of {10 3 }, which are further bridged by TDA 2− ligands to generate a 3D (3,6)-connected net with a Schläfli symbol of {4 2 ·5 3 ·6 6 ·7 3 ·8}{5 2 ·6}. The magnetic property of 1 was studied in detail. [ABSTRACT FROM AUTHOR]

A kind of effective cyclic Fenton process was investigated, in which Fe species were reused as homogeneous catalysts after the acid dissolution of Fe-containing sludge. It was observed that the degradation of phenol was abruptly accelerated (i.e., triggering effect) after an induction phase of ca. 30 min for non-first runs. The abrupt acceleration was attributed to the rapid reduction of Fe(III) by poly-phenol intermediates, such as 1,2-hydroquinone, 1,4-hydroquinone and 1,2,4-trihydroxybenzene. Specially, it was found that sludge carbon (SC) could not only improve the precipitation performance of Fe and Al species, decreasing residual concentration of Fe and Al species to 0.11 mg L −1 and 4.6 mg L −1 , respectively, but also reduce considerably induction phase of the degradation, promoting the advent of the triggering effect in advance. The promotion of SC was stemmed from its unique co-catalytic property, by which Fe(III) was continuously reduced to active Fe(II) and H 2 O 2 was turned to stronger oxidizing OH and 1 O 2 . [ABSTRACT FROM AUTHOR]

Objectives To assess the effect of baseline body mass index (BMI) status and weight change on mortality in older men with impaired glucose regulation (IGR). Methods Eight hundred eighty-five men with IGR aged 60 to 90 were included. Baseline and endpoint weight were measured. All-cause and cardiovascular mortality were observed during a median follow-up period of 10 years. Multivariate Cox regressions were used to estimate associations between BMI, weight change and mortality. Results Relative to normal weight, overweight was associated with lower all-cause mortality (hazard ratios, HRs [95% confidence interval, 95% CI]: 0.57 [0.41, 0.78]) and cardiovascular mortality (0.52 [0.29, 0.93]), whereas obesity did not significantly decrease or increase the mortality risk. Furthermore, compared to weight stability, all types of weight change led to increased mortality risk, except small weight gain. Specifically, after adjustment for covariates and the initial weight, the HRs (95% CI) of large weight loss were 1.64 (1.15, 2.34) for all-cause mortality and 1.85 (1.10, 3.14) for cardiovascular mortality, and the HRs (95% CI) of large weight gain were 1.55 (1.01, 2.40) for all-cause mortality and 2.11 (1.04, 4.30) for cardiovascular mortality. Similar associations were observed when weight change was redefined in sensitivity analyses. Conclusions Both BMI at baseline and weight change have independent U-shaped associations with all-cause and cardiovascular mortality among older men with IGR. The present study suggests that older men with IGR may ensure their best survival by being overweight at baseline or by maintaining their weight regardless of their baseline weight status. [ABSTRACT FROM AUTHOR]

This paper describes the development of finite element (FE) models for the study of the behaviour of unreinforced and basalt fibre reinforced polymer (BFRP) externally reinforced masonry walls under the action of in-plane seismic loading. Validated against experimental tests, the FE models were used to accurately predict the shear strength and reflect damage progression in multi-leaf masonry walls under in-plane cyclic loading, including the propagation of cracks beneath the BFRP reinforcement. The models have the potential to be used in practice to predict the behaviour and shear capacity of unreinforced and FRP-reinforced masonry walls. [ABSTRACT FROM AUTHOR]

The isobaric compressed air energy storage system is a critical technology supporting the extensive growth of offshore renewable energy. Experimental validation of the coupling control between isobaric compressed air energy storage and renewable energy sources, such as wind power, is essential. This study pioneers coupling experiments between isobaric compressed air energy storage and wind power. Unstable wind power generation is entirely absorbed by adjusting the piston compressor speed, ensuring that the actual power deviation from the target power does not exceed ±5% during the adjustment process. The experiment affirms that real-time absorption of unstable wind power is achievable through regulating the compressor speed via PID. Concurrently, maintaining a constant hot water temperature under variable load can also be accomplished by regulating the cooling water flow via PID, thereby ensuring the efficient operation of the energy storage system. Throughout the coupling regulation experiment involving energy storage and wind power, despite the constant variation in compressor load corresponding to wind power fluctuations, the exhaust pressure at each compressor stage remained essentially constant, and the exhaust temperature across all stages tended towards stability. The research findings establish a foundation for the application of isobaric compressed air energy storage in the development of offshore renewable energy. • A novel isobaric compressed air energy storage experimental prototype is proposed. • Experiments between isobaric compressed air energy storage and wind power. • Real-time absorption of wind power through PID-adjusting the compressor speed. • Exhaust pressure and temperature is not affected by piston compressor load. • Constant hot water temperature under variable load can be accomplished. [ABSTRACT FROM AUTHOR]

Urea and sodium nitrite are generally viewed as nitridation additives in the electrolyte for plasma electrolytic oxidation (PEO) of aluminum alloys. We study the influences of these two convenient chemicals in presence of sodium aluminate and find very different effects on film growth. Urea addition enhances the nitrogen content of PEO layer, diminishes the layer thickness, increases the porosity, interferes with the α-alumina formation, and promotes precipitation in the electrolyte. Hence, the electrolytic urea content ought to be maintained less than 45 g dm −3 . On the other hand, sodium nitrite behaves like an oxidation additive, more than a nitridation additive. NaNO 2 addition effectively introduces nitrogen in the PEO layer at low concentration, yet the nitrogen content of oxide layer decreases with increasing NaNO 2 concentration. The effects of NaNO 2 , such as increasing layer thickness, reducing porosity, promoting α-alumina formation are attributed to oxidation enhancement, not because of nitridation. [ABSTRACT FROM AUTHOR]