bluuebunny/crossref_metadata_2025_split huggingface dataset:
Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling
Authors: Mendonca Matthew L. , Snurr Randall Q. 
Published: March 2019

AbstractThe effective detoxification of chemical warfare agents, specifically nerve agents, is a pressing issue in the modern world. Due to the high toxicity of these molecules, simulants are often used in experiments as substitutes for the agents. However, there is little reason to believe that the current simulants used in the literature are optimal predictors of nerve agent reactivity. Density functional theory calculations were performed on the alkaline hydrolysis of over 100 organophosphate molecules to identify improved simulants for the G‐series nerve agents soman and sarin, based on low toxicity and similarity to nerve agent hydrolysis energetics and degradation mechanism. This screening highlighted 5 molecules that have nearly identical reaction barriers to the actual agents, while being far less toxic. Quantitative structure–activity relationship (QSAR) models were also derived to determine the most significant molecular descriptors for describing the hydrolysis free energy barriers of these reactions. The optimal QSAR model was subjected to a thorough statistical analysis and validation procedure to confirm its predictive capacity, showing excellent quantitative and ranking accuracy. It was further shown that the model trained on G‐series agents can reliably predict energetics for other organophosphate classes as well, including VX. Through these computational insights, experimentalists may be aided in accurately and safely studying these reactions with less toxic simulants.
Picosecond Switchable Azo Dyes
Authors: Garcia‐Amorós Jaume , Maerz Benjamin , Reig Marta , Cuadrado Alba , Blancafort Lluís , Samoylova Elena , Velasco Dolores 
Published: March 2019

AbstractAzo dyes that combine electron‐withdrawing thiazole/benzothiazole heterocycles and electron‐donating amino groups within the very same covalent skeleton exhibit relaxation times for their thermal isomerization kinetics within milli‐ and microsecond timescales at room temperature. Notably, the thermal back reaction of the corresponding benzothiazolium and thiazolium salts occurred much faster, within the picosecond temporal domain. In fact, these new light‐sensitive platforms are the first molecular azo derivatives capable of reversible switching between their trans and cis isomers in a subnanosecond timescale under ambient conditions. In addition, theoretical calculations revealed very low activation energies for the isomerization process, in accordance with the fast subnanosecond kinetics that were observed experimentally.
A high‐efficient fast‐transient boost converter with adaptive on‐time controlled and zero‐current–detection techniques
Authors: Chen Jiann‐Jong , Hwang Yuh‐Shyan , Chen Cheng‐Tang , Ku Yitsen 
Published: March 2019

SummaryA high‐efficient fast‐transient boost converter with adaptive on‐time controlled and zero‐current–detection techniques is presented in this paper. The adaptive on‐time controlled technique can rapidly reach desired output voltage in two to three switching cycles. The proposed boost converter uses a zero‐current–detector to detect and prevent the negative inductor current issue that can decrease the light‐load power consumption and increase the light‐load efficiency. Therefore, this new configuration accelerates transient response and improves light‐load efficiency of the boost converter. The proposed boost converter has been fabricated with Taiwan Semiconductor Manufacturing Company (TSMC) 0.18‐μm Complementary Metal‐Oxide‐Semiconductor (CMOS) 1P6M technology, and the chip area is only 1.148 × 1.187 mm (including personal assistant devices [PADs]). The input voltage range is from 0.5 to 1 V, and the output voltage is 1.8 V. The measured transient response time is about 2 and 3 μs, when the load current is changed from 5 to 300 mA and from 300 to 5 mA, respectively. The converter's operating frequency is 1 MHz, the maximum output current is 300 mA, and the peak power efficiency is 91.6% under 200‐mA load current. The experimental results confirm that the light‐load efficiency of the converter can be increased 11%.
Feasibility of conducting a randomized clinical trial using family‐based treatment for avoidant/restrictive food intake disorder
Authors: Lock James , Sadeh‐Sharvit Shiri , L'Insalata Alexa 
Published: March 2019

AbstractTreatments for avoidant/restrictive food intake disorder (ARFID) lack strong empirical support. There is a critical need to conduct adequately powered studies to identify effective treatments for ARFID. As a first step, the primary aim of this study was to assess the feasibility of conducting a randomized clinical trial (RCT) comparing Family‐based Treatment for ARFID (FBT‐ARFID) to usual care (UC). The primary outcomes were recruitment, attrition, suitability, and expectancy rates. The secondary aim was to assess changes in percent estimated body weight, eating related psychopathology, and parental self‐efficacy from baseline to end of treatment/UC period in both groups. Recruitment rates were 1.87 per month; 28 children with ARFID and their families were randomized and attrition rate was 21%. Therapeutic suitability and expectancy rating suggested that FBT‐ARFID was acceptable to families. Effect size (ES) differences on measures of weight and clinical severity were moderate to large, favoring FBT‐ARFID over UC. Parental self‐efficacy improvement also demonstrated a large ES favoring FBT‐ARFID, which was correlated with improvements in ARFID symptoms. There is a research gap between our knowledge base on how to treat children with ARFID and clinical need. The data presented suggest that an RCT comparing FBT‐ARFID and UC is feasible to conduct.
Growth Stimulation Effects of Environmentally Realistic Contaminant Mixtures on a Marine Diatom
Authors: Moeris Samuel , Vanryckeghem Francis , Demeestere Kristof , Huysman Steve , Vanhaecke Lynn , De Schamphelaere Karel A.C. 
Published: March 2019

Abstract
To estimate mixture effects caused by the high number of chemicals simultaneously present in the environment, methods for routine effect assessment of environmentally realistic contaminant mixtures are needed. We repeatedly exposed the marine diatom Phaeodactylum tricornutum to SpeediskTM passive sampler extracts and observed statistically significant growth stimulation up to 6 and 7% for samples from inside and outside the harbor of Zeebrugge, respectively. These effects were found at summed contaminant concentrations (159–166 ng L–1) that were within a 1.1- to 2.4-fold range of those observed in grab water samples taken during sampler deployment. These stimulatory effects were confirmed in 2 independent tests with extracts stored for &lt;1 or 8 mo that had undergone limited sample handling, whereas no effects were observed for extracts that had been stored for 16 mo that had undergone repeated handling (notably repeated freezing and thawing) before biotest spiking. Targeted analysis by ultra-high performance liquid chromatography was performed to quantify 88 personal care products (n = 8), pesticides (n = 28), and pharmaceuticals (n = 52). Among these compounds, multivariate statistical analysis put forward the β-blocker atenolol as explaining most of the observed variation in mixture composition between the growth-stimulating and no effect–causing extracts. However, when tested individually over the entire concentration range present in the extracts, atenolol did not have any effect on P. tricornutum, suggesting that nontargeted substances in the extracts may have contributed to the observed stimulatory effects. Nevertheless, the present study shows that exposure to contaminant mixtures at environmentally realistic concentrations can lead to small but significant growth stimulation effects on the marine diatom P. tricornutum. Environ Toxicol Chem 2019;38:1313–1322. © 2019 SETAC
Therapeutic efficacy of regional and systemic chemotherapy in advanced maxillary sinus cancer
Authors: Yi Keun‐Ik , Kim Sung‐Dong , Mun Sue Jean , Roh Hwan‐Jung , Cho Kyu‐Sup 
Published: March 2019

AbstractBackgroundTo compare the efficacy of regional chemotherapy through the superficial temporal artery and systemic chemotherapy in patients with advanced maxillary sinus cancer.MethodsNine of 22 patients with over TNM stage III maxillary sinus cancer received regional chemotherapy and 13 received systemically. The change of tumor volume, the degree of response according to the tumor location, and side effects after chemotherapy were analyzed.ResultsTumor volume reduction was significantly higher in the regional than systemic chemotherapy. Tumor response to chemotherapy was greater in regional than systemic chemotherapy in most maxillary sinus wall. The tumor response in anterior, posterior, and lateral wall of maxillary sinus was greater more than two times in the regional than systemic chemotherapy. There were no severe side effects related to regional chemotherapy.ConclusionRegional chemotherapy was superior to systemic chemotherapy regarding tumor volume reduction, especially located in the anterior, posterior, and lateral wall of maxillary sinus.
Replacement of an Indole Scaffold Targeting Human 15‐Lipoxygenase‐1 Using Combinatorial Chemistry
Authors: Prismawan Deka , van der Vlag Ramon , Guo Hao , Dekker Frank J. , Hirsch Anna K. H. 
Published: March 2019

AbstractHuman 15‐lipoxygenase‐1 (15‐LOX‐1) belongs to the class of lipoxygenases, which catalyze oxygenation of polyunsaturated fatty acids, such as arachidonic and linoleic acid. Recent studies have shown that 15‐LOX‐1 plays an important role in physiological processes linked to several diseases such as airway inflammation disease, coronary artery disease, and several types of cancer such as rectal, colon, breast and prostate cancer. In this study, we aimed to extend the structural diversity of 15‐LOX‐1 inhibitors, starting from the recently identified indolyl core. In order to find new scaffolds, we employed a combinatorial approach using various aromatic aldehydes and an aliphatic hydrazide tail. This scaffold‐hopping study resulted in the identification of the 3‐pyridylring as a suitable replacement of the indolyl core with an inhibitory activity in the micromolar range (IC50=16±6 μm) and a rapid and efficient structure–activity relationship investigation.
C3‐Symmetrical π‐Scaffolds: Useful Building Blocks to Construct Helical Supramolecular Polymers
Authors: Dorca Yeray , Matern Jonas , Fernández Gustavo , Sánchez Luis 
Published: March 2019

AbstractIn this review, we highlight some relevant examples of C3‐symmetrical molecules that have been reported to form supramolecular polymers and helical aggregates. In particular, the number and type of non‐covalent forces are key to bias the supramolecular polymerization leading from a simple isodesmic or cooperative mechanism to a more complex self‐assembly process, i. e. pathway complexity. Furthermore, the attachment of stereogenic centres at the peripheral side chains of the C3‐systems provokes efficient transfer and amplification of chirality phenomena when directional and specific non‐covalent interactions operate. Interestingly, the incorporation of hydrophilic side chains induces the formation of organized aggregates in aqueous media with potential biomedical applications. Overall, the examples shown in this review on C3‐symmetrical scaffolds illustrate the relevance of this molecular shape in the development of functional supramolecular structures.
Hip simulator testing of the taper‐trunnion junction and bearing surfaces of contemporary metal‐on‐cross‐linked‐polyethylene hip prostheses
Authors: Bhalekar Rohan M. , Smith Simon L. , Joyce Thomas J. 
Published: March 2019

AbstractAdverse reaction to metal debris released from the taper‐trunnion junction of modular metal‐on‐polyethylene (MoP) total hip replacements (THRs) is an issue of contemporary concern. Therefore, a hip simulator was used to investigate material loss, if any, at both the articulating and taper‐trunnion surfaces of five 32‐mm metal‐on‐cross‐linked‐polyethylene THRs for 5 million cycles (Mc) with a sixth joint serving as a dynamically loaded soak control. Commercially available cobalt–chromium–molybdenum femoral heads articulating against cross‐linked polyethylene (XLPE) acetabular liners were mounted on 12/14 titanium (Ti6Al4V) trunnions. Weight loss (mg) was measured gravimetrically and converted into volume loss (mm3) for heads, liners, and trunnions at regular intervals. Additionally, posttest volumetric wear measurements of the femoral tapers were obtained using a coordinate measuring machine (CMM). The surface roughness (Sa) of femoral tapers was measured posttest. After 5 Mc, the mean volumetric wear rate for XLPE liners was 2.74 ± 0.74 mm3/Mc. The CMM measurements confirmed material loss from the femoral taper with the mean volumetric wear rate of 0.045 ± 0.024 mm3/Mc. The Sa on the worn area of the femoral taper showed a significant increase (p < 0.001) compared with the unworn area. No other long‐term hip simulator tests have investigated wear from the taper‐trunnion junction of contemporary MoP THRs. © Crown Copyright. Journal of Biomedical Materials Research Part B: Applied Biomaterials 108B:156–166, 2020.
Histological analysis of biocompatibility of different surgical adhesives in subcutaneous tissue
Authors: Lacerda‐Santos Rogério , Roberto Berthiene M. S. , de Siqueira Nunes Bruna , Carvalho Fabiola G. , dos Santos Antonielson , Dantas Antônio F. M. 
Published: March 2019

AbstractThe focus of this study was to test the hypothesis that there would be no difference between the biocompatibility of cyanoacrylate‐based adhesives in rat subcutaneous tissues. In total, 60 male Wistar rats were used, and divided into four groups (n = 15): Group C (control, PVA‐polyvinyl alcohol sponge), Group NO (N‐butyl‐2‐octylcyanoacrylate), Group NH (n‐hexyl‐cyanoacrylate), and Group EC (Ethyl‐cyanoacrylate). The animals were sacrificed after time intervals of 7, 15, and 30 days and tissues were analyzed under optical microscope as regards the events of inflammatory infiltrate, edema, necrosis, granulation tissue, giant cells, young fibroblasts, and collagen formation. The results were statistically analyzed by the Kruskal–Wallis and Dunn tests (p < .05). Significant inflammatory infiltrate was shown for all the adhesives in the time intervals of 7 (p = .004) and 15 days (p = .003). In the time interval of 30 days, moderate inflammatory infiltrate was observed in Groups NH and EC, with significant difference from Control (p = .001). The quantity of collagen fibers in all the experimental groups showed significant difference compared with Control in the time intervals of 7 (p = .002) and 15 days (p = .001), at 30 days only Group EC showed a smaller quantity of collagen fibers in comparison with Control (p = .001). The hypothesis was rejected. The adhesive N‐butyl‐2‐octylcyanoacrylate had less influence on the inflammatory intensity of multinucleated giant cells. Ethyl‐cyanoacrylate demonstrated the lowest level of biocompatibility among the adhesives, but its use in clinical practice may be promising for coaptation of smaller edges of superficial tissue.Surgical adhesives were shown to be feasible for clinical use in substitution of conventional suturing. Ethyl‐cyanoacrylate should be used with caution due to its greater influence on tissues.
Cilostazol against 2,4,6‐trinitrobenzene sulfonic acid‐induced colitis: Effect on tight junction, inflammation, and apoptosis
Authors: Al‐Kishali Hiba A , Abd El Fattah Mai A , Mohammad Waleed A , El‐Abhar Hanan S 
Published: March 2019

BackgroundInflammatory bowel diseases are immunologically mediated disorders of gastrointestinal tract, characterized by dysregulated immune responses that result in a chronic intestinal inflammation. The antiplatelet cilostazol (CS), a phosphodiesterase‐III inhibitor, exerted a beneficial effect on several models of gastrointestinal diseases; however, the full mechanism of action in this context has not been unveiled.AimThe current study aimed to elucidate the potential role of CS in a 2,4,6‐trinitrobenzene sulfonic acid (TNBS)‐induced colitis model.MethodsMale Wistar rats were divided into a sham group and groups treated with sulfasalazine (500 mg/kg), CS (50 and 100 mg/kg), and a combination (sulfasalazine/CS 50 mg/kg). All treatments were administered orally 15 days, with TNBS rectal administration on the 11th day.ResultsTNBS‐produced colitis manifested as a decrease in the epithelial junctional adhesion molecule‐A (JAM‐A) and as an increase in trefoil factor‐3, ulcerative area, and colon mass index, parameters that collaborate with the gross macroscopic changes in colon tissue. In addition, TNBS increased hemeoxygenase‐1, nuclear factor‐kappa B, P‐selectin, and myeloperoxidase, as well as the apoptotic ratio of Bax/Bcl‐2. Administration of CS alone, especially at the high dose level, attenuated the severity of TNBS‐induced colitis in a sulfasalazine‐comparable manner. In addition, a better effect was mediated by the combination regimen, which succeeded in normalizing most of the measured parameters.ConclusionCS protected the colon against TNBS through its anti‐inflammatory and antiapoptotic effects along with maintaining cellular tight junctions (TJs). Furthermore, CS can be beneficial as an add‐on drug with the conventional treatments of colitis.
Does Public Health Insurance Increase Maternal Health Care Utilization in Egypt?
Authors: Rashad Ahmed Shoukry , Sharaf Mesbah Fathy , Mansour Elhussien Ibrahim 
Published: March 2019

AbstractThis paper assesses the impact of the national health insurance on the utilization of maternal health care services in Egypt using propensity score matching. The results suggest that health insurance has a strong and robust positive impact on most of the maternal health care indicators. © 2019 John Wiley & Sons, Ltd.
Assessment of meteorological variables and heat fluxes from atmospheric reanalysis and objective analysis products over the Bering Sea
Authors: Kong Bin , Liu Na , Lin Lina , He Yan , Wang Yingjie , Pan Zengdi 
Published: March 2019

AbstractSurface meteorological variables and heat fluxes in the Bering Sea obtained from Chinese Arctic buoys and U.S. National Data Buoy Center buoys are compared with seven products. The seven products comprise six reanalysis products, that is, the European Centre for Medium‐Range Weather Forecasts Interim Reanalysis (ERA‐Interim), Japanese 55‐year Reanalysis (JRA‐55), Modern Era Retrospective‐analysis for Research and Applications Version 2 (MERRA2), National Center for Environmental Prediction‐National Center for Atmospheric Research Reanalysis 1 (NCEP1), the National Centers for Environmental Prediction‐Department of Energy Reanalysis 2 (NCEP2), and Arctic System Reanalysis Version 2 (ASR2), and one objective analysis product, that is, Objectively Analyzed Air‐Sea Fluxes (OAFlux). The best estimates of the air temperature and specific humidity is obtained by JRA‐55, of the sea surface temperature by ERA‐Interim, MERRA2, and ASR2, and of the wind speed by ERA‐Interim. Shortwave radiation is overestimated by all of the products. Longwave radiation is significantly underestimated by all of the products except for ASR2 in the Bering Sea. In terms of the turbulent heat fluxes, the products can be divided into two classes. ERA‐Interim, JRA‐55, MERRA2, and ASR2 obtain better estimates of the latent heat flux (LHF) and sensible heat flux (SHF) compared with NCEP1, NCEP2, and OAFlux.We investigate two possible causes of the discrepancy in the turbulent heat fluxes obtained by the buoy and reanalysis products, that is, the bulk algorithm and meteorological variables. The algorithm is not the dominant cause of the discrepancy between the turbulent heat fluxes obtained by the buoy and reanalysis products in the Bering Sea. Among the meteorological variables, the difference in specific humidity contributes the largest root‐mean‐square error (RMSE) of LHF between buoy and all reanalysis products, and the difference in air temperature contributes the largest RMSE of SHF.
Near‐zero humidities on Ben Nevis, Scotland, revealed by pioneering 19th‐century observers and modern volunteers
Authors: Burt Stephen , Hawkins Ed 
Published: March 2019

AbstractThe weather on Ben Nevis—the highest mountain in the British Isles at 1345 m above mean sea level—sometimes shows episodes of remarkably low relative humidity (RH) with few precedents anywhere else in the British Isles. We are able to quantify this for the first time using a high‐quality series of hourly dry‐ and wet‐bulb observations, made on the summit. These observations were made between 1883 and 1904, but have only just become available to modern science, thanks to thousands of volunteers who worked to rescue this unique and exemplary data set from published volumes. Careful examination and analysis of the original observations using modern psychrometric theory revealed several occasions where we are confident that the summit RH fell close to zero as a result of anticyclonic subsidence. Three case histories are examined in some detail. The 19th‐century Ben Nevis humidity records are also compared with contemporary automatic weather station data from two high‐altitude Scottish mountain sites.
Reducing the carbon footprint per unit of economic benefit is a new method to accomplish low‐carbon agriculture. A case study: adjustment of the planting structure in Zhangbei County, China
Authors: Wang Zhan‐biao , Zhang Ji‐zong , Zhang Li‐feng 
Published: March 2019

AbstractBACKGROUNDThe development of low‐carbon agriculture is promising for mitigating climate change. This study used adjustments to the planting structure in Zhangbei County, China, as an example to evaluate whether the carbon footprint per unit of economic benefit is a suitable indicator of low‐carbon agriculture and to determine if low‐carbon agriculture is not necessarily low‐input non‐intensive agriculture.RESULTSThe results showed that total greenhouse gas emissions increased; therefore, the adjustments to the planting structure were ostensibly not a low‐carbon process. However, if we obtain the same economic benefit as the actual distribution of the planting industry by adopting the scenario of planting only grain crops, then the annual greenhouse gas emissions would be 1608.00 × 103 t CO2eq, and 5769.94 × 103 ha of farmland would be required. However, if we adopt the scenario of planting only vegetable crops, then only 82.52 × 103 ha of farmland would be required, and the annual greenhouse gas emissions would be 323.52 × 103 t CO2eq.CONCLUSIONSThese results indicated that the carbon footprint per unit of economic benefit is a suitable indicator to assess agricultural sustainability and that intensive agriculture with high input and high output is a form of low‐carbon agriculture if the carbon footprint per unit of economic benefit is low. © 2019 Society of Chemical Industry