bluuebunny/crossref_metadata_2025 huggingface dataset:
Singlet Fission in Enantiomerically Pure Pentacene Dimers
Authors: Papadopoulos Ilias , Gao Yueze , Hetzer Constantin , Tykwinski Rik R. , Guldi Dirk M.
Published: March 2020

Singlet fission (SF), that is, producing two triplet excited states (T1+T1) from a single singlet excited state (S1S0), has the potential to surpass the thermodynamic Shockley–Queisser limit for solar cells of 33 %. Of great relevance for singlet fission is the (S1S0)‐to‐1(T1T1) transformation as it is the key step in driving the efficiency of SF. In the current study, we focus on the control over intramolecular interactions in enantiomerically pure platinum linked pentacene dimers, (S,S)‐ and (R,R)‐cis‐Pt. Despite the internal heavy‐atom effect stemming from the presence of the Pt‐centered linkers, (S,S)‐ and (R,R)‐cis‐Pt undergo quantitative and solvent dependent formation of 1(T1T1). Implicit is an enantiomer‐independent SF mediation by means of a virtual CT intermediate in a superexchange mechanism. With the help of steady‐state and time‐resolved spectroscopic techniques, a kinetic model is developed to describe the entire deactivation pathway following photoexcitation of (S,S)‐ and (R,R)‐cis‐Pt.
Structure of Diethyl‐Phosphonic Acid Anchoring Group Affects the Charge‐Separated State on an Iridium(III) Complex Functionalized NiO Surface
Authors: Wahyuono Ruri Agung , Amthor Sebastian , Müller Carolin , Rau Sven , Dietzek Benjamin
Published: March 2020

Cyclometalated Iridium(III) complexes, i. e. [Ir(C N)2(dppz)][PF6], bearing either two or four ‐CH2PO(OH)2 anchoring groups (IrP2dppz or IrP4dppz) are explored as photosensitizers for p‐type dye sensitized solar cell (DSSC). The synthetic route is described and the iridium(III) complexes are characterized with respect to their electrochemical and photophysical properties. The modified anchoring ligand geometry exploited in this work not only alters the electronic nature of the complex (that is by destabilizing the LUMO energetically) but more importantly improves the grafting ability of the complex towards the NiO surface. The photoinduced long‐lived charge separated state (CSS) at the NiO|IrPxdppz interface is of a different nature comparing the two complexes. For IrP2dppz and IrP4dppz the electron density of the CSS dominantly resides on the dppz and the C N ligand, respectively. The stability of the CSS can be correlated to the solar cell performance in NiO‐based p‐DSSCs, which yield conversion efficiencies which are among the highest in the class of iridium(III) complexes developed for p‐DSSCs.
Bias in composite indexes of CSR practice: An analysis of CUR matrix decomposition
Authors: Amor‐Esteban Víctor , Galindo‐Villardón María Purificación , García‐Sánchez Isabel‐María
Published: March 2020

The main objective of this research is to propose the best aggregate index of corporate social responsibility practice at the organisational level. To achieve this, we analyse the consistency of the different aggregated measures that researchers use in their analyses through a robust statistical technique, the CUR matrix, framed in the big data environment for selecting individuals. Accordingly, we use an international sample of 2,675 large listed companies. The results show that the CUR leverage identifies greater consistency of the different aggregate measures of CSR, confirming its coherence with a correlation analysis. In this sense, it is possible to affirm that the composite indexes used in academia do not introduce any bias into the analysis of CSR practices. In addition, we demonstrate the utility of this technique to identify the most powerful companies, analysing their CSR commitment at the country and industry levels, namely, Norsk Hydro in the metal and mining industry in Norway, Stora Enso in forestry and paper in Finland, Akzo Nobel in chemical products in the Netherlands, BMW in automobiles and parts in Germany, Generali in finance in Italy, Novartis in pharmaceuticals in Switzerland, the BT Group in telecommunications in the United Kingdom and Inditex in textiles in Spain. Moreover, the results of the CUR study confirm that companies adapt to the demands or pressures from the stakeholders in different areas of interest, which are specific to each country and industry. The availability of these data allows the identification of the structural drivers of their growth and the establishment of priorities that allow the design of more effective sustainable development momentum policies.
On the existence and formation of small amplitude electrostatic double‐layer structure in nonthermal dusty plasma
Authors: Khan G. , Kumail Z. , Khan Y. , Ullah I. , Adnan M.
Published: March 2020

In the present article, we studied the effect of nonthermal electrons on the formation and existence of double‐layer structures in a three‐species plasma consisting of positive ions, nonthermal electrons, and immobile negative dust‐charged grains. Employing the reductive perturbations, a modified Korteweg–de Vries (mKdV) type equation is derived for the dust‐ion‐acoustic waves (DIAWs) bearing nonthermality. We found that both positive and negative polarity shock structures (double layer) can exist such that it switches polarity while changing the dust charge concentrations. However, strong nonthemality favours only rarefactive structures irrespective of the ion temperature. It is also found that increasing the nonthermal electron in the system the width of the double layer is increased; furthermore, the shock structure forms with small dust charge concentration. For small ionic temperature, increasing the nonthermal electrons in the system makes the double layer potential to increase; however, for σ = 1 reverse phenomena occurs. Our results are relevant to the shock observations in Q machine experiments and in the ionospheric regime of the earth.
Transport of N and P in U.S. streams and rivers differs with land use and between dissolved and particulate forms
Authors: Manning David W. P. , Rosemond Amy D. , Benstead Jonathan P. , Bumpers Phillip M. , Kominoski John S.
Published: March 2020

We used a recently published, open‐access data set of U.S. streamwater nitrogen (N) and phosphorus (P) concentrations to test whether watershed land use differentially influences N and P concentrations, including the relative availability of dissolved and particulate nutrient fractions. We tested the hypothesis that N and P concentrations and molar ratios in streams and rivers of the United States reflect differing nutrient inputs from three dominant land‐use types (agricultural, urban and forested). We also tested for differences between dissolved inorganic nutrients and suspended particulate nutrient fractions to infer sources and potential processing mechanisms across spatial and temporal scales. Observed total N and P concentrations often exceeded reported thresholds for structural changes to benthic algae (58, 57% of reported values, respectively), macroinvertebrates (39% for TN and TP), and fish (41, 37%, respectively). The majority of dissolved N and P concentrations exceeded threshold concentrations known to stimulate benthic algal growth (85, 87%, respectively), and organic matter breakdown rates (94, 58%, respectively). Concentrations of both N and P, and total and dissolved N:P ratios, were higher in streams and rivers with more agricultural and urban than forested land cover. The pattern of elevated nutrient concentrations with agricultural and urban land use was weaker for particulate fractions. The % N contained in particles decreased slightly with higher agriculture and urbanization, whereas % P in particles was unrelated to land use. Particulate N:P was relatively constant (interquartile range = 2–7) and independent of variation in DIN:DIP (interquartile range = 22–152). Dissolved, but not particulate, N:P ratios were temporally variable. Constant particulate N:P across steep DIN:DIP gradients in both space and time suggests that the stoichiometry of particulates across U.S. watersheds is most likely controlled either by external or by physicochemical instream factors, rather than by biological processing within streams. Our findings suggest that most U.S. streams and rivers have concentrations of N and P exceeding those considered protective of ecological integrity, retain dissolved N less efficiently than P, which is retained proportionally more in particles, and thus transport and export high N:P streamwater to downstream ecosystems on a continental scale.
Habits are stronger with longer duration of illness and greater severity in anorexia nervosa
Authors: Davis Lauren , Walsh B. Timothy , Schebendach Janet , Glasofer Deborah R. , Steinglass Joanna E.
Published: March 2020

Objective

The aim of this study was to examine the relationship between habit strength and clinical features of anorexia nervosa (AN). Habit strength, separate from intention, relates to the persistence of behavior, and is measured by the Self‐Report Habit Index (SRHI). We hypothesized that habit strength would be greater among individuals with AN than healthy controls (HC) and that habit strength would be associated with duration and severity of illness.

Method

Participants were 116 women with AN (n = 69) and HC (n = 47) who completed the SRHI, the Eating Disorder Examination‐Questionnaire (EDE‐Q), and a multi‐item laboratory meal. The SRHI assessed four domains and these subscales were averaged for the total score.

Results

Individuals with AN demonstrated significantly greater habit strength than HC in the total score (t114 = 7.00, p < .01), and within each domain (restrictive eating, compensatory behavior, delay of eating, and rituals). Total SRHI score was significantly associated with EDE‐Q scores for both AN and HC groups (rAN = .59, pAN = <.001; rHC = .32, pHC = .030). Among patients, there was a significant association between SRHI and duration of illness (r = .38, p = .001). There was no significant association between SRHI and caloric intake (rAN = −.20, pAN = .10; rHC = −.25, pHC = .09).

Discussion

Habit strength was related to chronicity and severity of AN, suggesting that habit formation may play an important role in illness. These data suggest avenues for mechanism research and treatment development.
Readmission and death in patients admitted with new‐onset versus worsening of chronic heart failure: insights from a nationwide cohort
Authors: Butt Jawad H. , Fosbøl Emil L. , Gerds Thomas A. , Andersson Charlotte , McMurray John J.V. , Petrie Mark C. , Gustafsson Finn , Madelaire Christian , Kristensen Søren Lund , Gislason Gunnar H. , Torp‐Pedersen Christian , Køber Lars , Schou Morten
Published: March 2020

Aims

To examine the rates of all‐cause mortality and heart failure (HF) readmission in patients hospitalized with decompensated HF according to HF duration – new‐onset HF and worsening of chronic
HF.

Methods and results

In this nationwide observational cohort study, 17 176 patients were included at first hospital admission for HF in the period 2013–2015 using data from Danish nationwide registries. In total, 8860 (51.6%) patients were admitted with new‐onset HF and 8316 (48.4%) with worsening of chronic HF. Patients with worsening of chronic HF were characterized by a greater comorbidity burden compared with patients with new‐onset HF. The rates of outcomes were examined by multivariable Cox regression models, adjusted for age, sex, and comorbidity. Worsening of chronic HF was associated with a higher rate of the composite endpoint of all‐cause mortality or HF readmission [hazard ratio (HR) 1.37, 95% confidence interval (CI) 1.31–1.43], all‐cause mortality (HR 1.22, 95% CI 1.16–1.28), and HF readmission (HR 1.81, 95% CI 1.69–1.93) compared with new‐onset HF. There was an interaction between atrial fibrillation (AF), HF duration, and outcome: in worsening of chronic HF, the rate of the composite endpoint was higher in patients with AF compared with those without (HR 1.12, 95% CI 1.07–1.19), whereas in new‐onset HF, the rate of the composite endpoint was lower in patients with AF compared with those without (HR 0.91, 95% CI 0.85–0.96) (P‐value for interaction <0.001).

Conclusions

Among patients hospitalized with decompensated HF, worsening of chronic HF was associated with poorer outcomes compared with new‐onset
HF.
Chemoselective Epoxidation of Allyloxybenzene by Hydrogen Peroxide Over MFI‐Type Titanosilicate
Authors: Kon Yoshihiro , Nakashima Takuya , Hong Dachao , Ji Xinyi , Osuga Ryota , Ito Satoru , Fujitani Tadahiro , Sato Kazuhiko , Yokoi Toshiyuki
Published: March 2020

The chemoselective synthesis of 2‐(phenoxymethyl)oxirane from allyloxybenzene is achieved with over 90 % yield in a sustainable reaction system using titanium‐substituted silicalite‐1 (TS‐1) as a catalyst, hydrogen peroxide (H2O2) as an oxidant, and a mixture of MeOH/MeCN as a solvent at 40 °C. No acid‐catalyzed side reactions prompted by the Lewis acidity of the Ti active site in TS‐1 are observed. The TS‐1 catalyst can also promote the formation of oxiranes from various p‐substituted allyloxybenzenes in good yields. The reaction mechanism is investigated through the reaction with other allyloxy compounds. The results, which are supported by DFT calculations, indicate that an active species of Ti peroxides formed from the reaction of TS‐1 with H2O2 selectively oxidizes the allyloxybenzene to 2‐(phenoxymethyl)oxirane.
[Ag(PcL)]‐Catalyzed Domino Reactions of 2‐Alkynylbenzaldehydes with Electron‐Poor Anilines: Synthesis of 1‐Aminoisochromenes
Authors: Pirovano Valentina , Hamdan Gabriele , Garanzini Davide , Brambilla Elisa , Rossi Elisabetta , Caselli Alessandro , Abbiati Giorgio
Published: March 2020

In this paper, we describe the synthesis of neglected 1‐aminoisochromene derivatives starting from 2‐alkynylbenzaldehydes and electron‐poor anilines. The domino reaction is catalyzed by original [AgIPcL] complexes and occurs with complete regioselectivity under mild conditions. The approach well‐tolerates different aryl, heteroaryl, alkyl and cycloalkyl substituents on alkyne terminus to give the desired products in modest to very good yields.
3‐Carboxy‐/3‐Aminobicyclo[1.1.1]pentane‐Derived Sulfonamides and Sulfonyl Fluorides – Advanced Bifunctional Reagents for Organic Synthesis and Drug Discovery
Authors: Kokhan Serhii O. , Valter Yevheniia B. , Tymtsunik Andriy V. , Komarov Igor V. , Grygorenko Oleksandr O.
Published: March 2020

A convenient approach to 1,3‐bifunctional sulfonyl fluorides, sulfonamides and sulfinates bearing a bicyclo[1.1.1]pentane unit attached to the sulfur atom and (protected) amino or carboxyl group is described. The method relied on photochemical decomposition of Barton [1‐hydroxypyridine‐2(1H)‐thione] esters of the corresponding carboxylic acids as the key step, followed by oxidation and cleavage of the 2‐pyridyl moiety. The title building blocks were obtained on a gram scale, and their utility was demonstrated by preparation of an isosteric analogue of classical sulfonamide anitibiotic sulfanilamide, as well as some other common chemical modifications.
Spectroelectrochemical Studies on Silicate Sol‐Gel Matrix‐supported Sub‐10 nm Prussian Blue Nanostructures‐based Electrochromic Device
Authors: Manivannan Shanmugam , Kim Haeun , Viswanathan Perumal , Yim Taeeun , Kim Kyuwon
Published: March 2020

In this study, spectroelectrochemical (SPE) studies to monitor the electrochromic properties of electrochemically synthesized sub‐10 nm sized Prussian blue (PB) nanostructures (NSs) are employed. At the beginning the dark blue coloured device, shifts reversibly between translucent and dark‐blue while applying an applied bias between +1 to −1 V with an opposite polarization. Amine functionalized silicate sol‐gel matrix (SSG) is used as a solid support and stabilizer for electrodepositing highly uniform sub‐10 nm PB NSs. The SSG's film thickness is suitably optimized through suitable controlled experiments. It is found that the SPE behaviour of sub‐10 nm sized PB NSs, suitably followed a colour modulation of PB into Prussian white (PW) and vice‐versa. SPE studies are used to investigate the redox switching between the PB and PW and which are responsible for an electrochromic function of a fabricated electrochromic device (ECD). Fabricated ECD has demonstrated an optical modulation at 680 nm with the moderate coloration efficiency of 115.8 cm2/C. Present study validates the SPE feature of sub‐10 nm PB NSs as an active electrochromic nanomaterial and demonstrating the applicability of SPE technique to investigate the variety of electrochromic nanomaterials, with consequences in both spectral and electrochemically active nanomaterials for electrochromic device applications.
Ni3S2 Supported on Porous Ball‐milled Silicon, a Highly Selective Electrochemical Sensor for Glucose Determination
Authors: Ensafi Ali A. , Mirzaii Fatemeh , Nasr‐Esfahani Parisa , Rezaei Behzad
Published: March 2020

In this work, an electrochemical sensor based on Ni3S2 nanoparticles supported on porous ball‐milled silicon was fabricated for measuring glucose. At first, the glassy carbon electrode (GCE) surface was modified by Ni3S2 nanoparticles supported on a porous ball‐milled silicon substrate. To characterize the modified electrode, N2 adsorption‐desorption isotherms and BHJ, transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy‐dispersive X‐ray spectroscopy (EDX), elemental mapping and X‐ray diffraction (XRD) were used. In the following, the effective parameters on the sensor response such as pH, NaOH concentration, catalyst concentration, applied potential, and rotational speed of the electrode were optimized using cyclic voltammetric (CV) and hydrodynamic amperometric methods. Under the optimal conditions, the calibration curve was plotted using the hydrodynamic amperometric method. Three linear regions were obtained from 0.5–134, 134–1246, and 1246–3546 μM, with a detection limit of 0.2 μM for glucose. Finally, the proposed method was used for measuring glucose levels in human blood serums.
Revamping land coverage analysis using aerial satellite image mapping
Authors: Rajmohan Gowtham , Chinnappan Chandru Vignesh , John William Alfred Daniel , Chandrakrishan Balakrishnan Sivaparthipan , Anand Muthu Bala , Manogaran Gunasekaran
Published: March 2020

The customary terrestrial survey involves direct measurement of the land dimension in a particular area. The information accuracy of land dimension changes person to person in the existing method. Moreover, it consumes more time to conduct an assessment and produces a precise outcome. Hence, Remote Sensing offers an effective solution for accurate measurement using the Land Satellite Image Mapping with Geographic Positioning System (GPS) values. Therefore, the proposed model concentrates on the analysis of the object using Landsat Image through categorization based on the field cover analysis. The Geographic Information System (GIS) facilitates convenient measurement to determine the land dimension along with Georeferential tag. In addition to that, the features of each object are preprocessed to reduce the noise and the acquired information is stored in the classifier. Also, the features are trained using 2‐fold validation, which will improve efficiency during detection. Finally, the soft hyperplane discriminators of Gaussian produce better separation accuracy compared to feature classes and object prediction. Furthermore, the Bag of feature model performance is improved by working on Hue, Saturation, and Intensity color map with multifeatured extractions on the sample images. The proposed model was trained with 1800 image samples of various land covers. On testing, the classifiers aggregate 91.4% accuracy on cross‐evaluation between true class and predicted class using medium Gaussian Support Vector Machine.
Identifying blood pressure loci whose effects are modulated by multiple lifestyle exposures
Authors: Osazuwa‐Peters Oyomoare L. , Waken R. J. , Schwander Karen L. , Sung Yun Ju , de Vries Paul S. , Hartz Sarah M. , Chasman Daniel I. , Morrison Alanna C. , Bierut Laura J. , Xiong Chengjie , de las Fuentes Lisa , Rao D. C.
Published: March 2020

Although multiple lifestyle exposures simultaneously impact blood pressure (BP) and cardiovascular health, most analysis so far has considered each single lifestyle exposure (e.g., smoking) at a time. Here, we exploit gene–multiple lifestyle exposure interactions to find novel BP loci. For each of 6,254 Framingham Heart Study participants, we computed lifestyle risk score (LRS) value by aggregating the risk of four lifestyle exposures (smoking, alcohol, education, and physical activity) on BP. Using the LRS, we performed genome‐wide gene–environment interaction analysis in systolic and diastolic BP using the joint 2 degree of freedom (DF) and 1 DF interaction tests. We identified one genome‐wide significant (p < 5 × 10−8) and 11 suggestive (p < 1 × 10−6) loci. Gene–environment analysis using single lifestyle exposures identified only one of the 12 loci. Nine of the 12 BP loci detected were novel. Loci detected by the LRS were located within or nearby genes with biologically plausible roles in the pathophysiology of hypertension, including KALRN, VIPR2, SNX1, and DAPK2. Our results suggest that simultaneous consideration of multiple lifestyle exposures in gene–environment interaction analysis can identify additional loci missed by single lifestyle approaches.
Pharmacist‐driven discontinuation of antipsychotics for ICU delirium: A quasi‐experimental study
Authors: Stuart Misa M. , Smith Zachary R. , Payter Katelyn A. , Martz Carolyn R. , To Long , Swiderek Jennifer L. , Coba Victor E. , Peters Michael A.
Published: March 2020

Introduction

The use of antipsychotics reduces the duration of intensive care unit (ICU) delirium. Continuation of antipsychotics prescribed for ICU delirium at hospital discharge has been an increasingly reported phenomenon with risk factors for continuation upon discharge identified.

Objective

To evaluate a pharmacist‐driven discontinuation protocol on the rate of patients with an antipsychotic continued at hospital discharge for ICU delirium.

Methods

This was a single‐center, retrospective quasi‐experimental study of patients admitted to the medical, surgical, or cardiac ICU started on antipsychotics for delirium. A protocol was developed for pharmacists to discontinue scheduled antipsychotics once delirium had resolved. The pre‐ and post‐protocol groups included patients between November 2015 to April 2016 and November 2017 to April 2018, respectively. The primary outcome was the rate of antipsychotic continuation at hospital discharge in the pre‐ and postprotocol groups. Secondary outcomes were related to antipsychotic use and adverse events. Chi‐square, Fisher's exact test, Mann‐Whitney U test, and t‐test were used as appropriate.

Results

A total of 158 patients were included. There were no differences in baseline demographics including age, gender, ICU type, baseline QTc, ICU length of stay (LOS) or hospital LOS (25 [13, 34] vs 19 [13, 30] days; P > .05). There was a significant reduction in the rate of antipsychotics continued at hospital discharge with 26 (32.9%) and 6 (7.6%) patients having therapy continued in the pre‐ and postprotocol groups, respectively (P < .001). No differences were noted in antipsychotic continuation upon transfer to floor, QTc prolongation, or recurrence of delirium within 7 days of antipsychotic discontinuation.

Conclusions

Implementation of a pharmacist‐driven antipsychotic discontinuation protocol for delirium was associated with a significant decrease in antipsychotic continuation at hospital discharge. The protocol did not result in a significantly higher incidence of QTc prolongation or recurrence of delirium. Future studies are needed to assess antipsychotic discontinuation in the ICU setting.
The possible neurobehavioral protective effects of natural antioxidant against phototoxicity attenuation of antimicrobial quinolone group in rats
Authors: Yahia Rania , Masoud Marwa A. , Sheded Mohamed S. , Mansour Hanaa A.
Published: March 2020

The fluoroquinolones absorb light in the 320 to 330  nm ultraviolet A (UV‐A) wavelength and produce reactive oxygen species (ROS) such as superoxide anion, hydroxyl radical, and hydrogen peroxide; thus, the photodynamic generation of ROS may be the basis of phototoxicity of quinolones in human beings and animals. This study aimed to evaluate the damaging effects of UV‐A radiation at different periods of exposure on rats' brains administered with ciprofloxacin. Ciprofloxacin administration in UV‐A exposed animals exaggerated the brain‐oxidative stress biomarkers and decreased the locomotor activity. Exposure of rats to UV‐A for 60 minutes induced a significant increase of malondialdehyde (MDA), myeloperoxidase (MPO), and a decrease in the values of superoxide dismutase (SOD), glutathione (GSH) compared to a normal one; these changes were UV‐A exposure time–dependent. However, the administration of vitamin C to the UV‐60‐treated group decreased the values of MDA, MPO, and shifted the values of SOD, GSH toward the normal values. Vitamin C, probably due to its strong antioxidant properties, could improve and partially counteract the toxic effect of UV‐A on oxidative stress parameters and prevent the damage in rat's brain tissues.
Triflumuron induces cytotoxic effects on hepatic and renal human cell lines
Authors: Timoumi Rim , Amara Ines , Ben Salem Intidhar , Abid‐Essefi Salwa
Published: March 2020

Insect growth regulator insecticides are a new class of pesticides, commonly used around the world to control insect damages. Among those compounds, we focused our interest on triflumuron (TFM), which is less toxic than other conventional insecticides. However, not much is known about its toxic effects on mammalian systems. Therefore, our study aimed toward evaluating the cytotoxic and genotoxic effects of TFM using two different cell lines, the human renal embryonic cells (HEK 293) and hepatocytes (Hep G2). We showed, according to the 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide assay, that TFM reduced significantly the cell viability and increased the reactive oxygen species generation, malondialdehyde levels, and mitochondrial membrane potential in both cell lines. The antioxidant system was disturbed as assessed by the increased activities in both catalase and superoxide dismutase. We demonstrated also, that TFM is an inductor of DNA damages quantified by the comet assay. Moreover, we showed an overexpression of proapoptotic Bax and a decrease in antiapoptotic Bcl‐2 expression. As a conclusion, we demonstrate that the liver presents the major target organ to TFM, in which the cytotoxicity and the genotoxic effects were significantly higher in hepatic cells than in renal cells and by consequence its uses must be controlled.
Positron–electron correlation‐polarization potential model for positron binding in polyatomic molecules
Authors: Sugiura Yutaro , Suzuki Haruya , Otomo Takuma , Miyazaki Takaaki , Takayanagi Toshiyuki , Tachikawa Masanori
Published: March 2020

Positron binding energies (PBEs) of 41 polyatomic molecules were calculated using the positron–electron correlation‐polarization potential (CPP) approach and compared with experimentally measured values. In this approach, the short‐range positron–electron potential is modeled using the density‐functional expression, whereas the long‐range potential is approximated by the attractive polarization potential. The positron–electron CPP model based on local‐density approximation yields larger PBEs than experimental values; however, the calculated values can be substantially improved by introducing generalized gradient approximation. We also investigated the conformational dependence of PBEs for representative molecules.
Diagnostic performance of Mac‐2 binding protein glycosylation isomer (M2BPGi) in screening liver fibrosis in health checkups
Authors: Nah Eun‐Hee , Cho Seon , Kim Suyoung , Kim Hye‐Sun , Cho Han‐Ik
Published: March 2020

Background

Mild‐to‐moderate fibrosis is rarely diagnosed because the disease is asymptomatic in the early stage. The serum level of Mac‐2 binding protein glycosylation isomer (M2BPGi) has been found to increase with the severity of liver fibrosis. The aim of this study was to determine the diagnostic performance of M2BPGi in screening liver fibrosis using magnetic resonance elastography (MRE) as a reference standard and to compare it with using the aspartate aminotransferase‐to‐platelet ratio (APRI) and the Fibrosis‐4 index (FIB‐4) in health checkups.

Methods

This cross‐sectional study consecutively selected subjects at health examinations who underwent MRE and M2BPGi testing at eight health promotion centers in Korea between January and September 2019. The serum M2BPGi level was measured using the chemiluminescence enzyme immunoassay method. The measured levels were indexed using the cutoff index (COI). COI values of M2BPGi were compared with the MRE results.

Results

The median (interquartile) values of COI for fibrosis stages F0 (normal liver stiffness), F1 (mild fibrosis), F2 (significant fibrosis), and ≥F3 (advanced fibrosis) were 0.49 (0.34‐0.61), 0.48 (0.38‐0.68), 0.64 (0.43‐1.03), and 1.01 (0.75‐1.77), respectively (P < .0001). The AUCs of the COI for the screening of fibrosis stage ≥F1, ≥F2, and ≥F3 were 0.591, 0.698, and 0.853, respectively. Using a threshold of 0.75 for COI to exclude advanced fibrosis had a sensitivity, specificity, and negative predictive value of 80.0%, 77.9%, and 98.9%, respectively. The AUC for excluding advanced fibrosis was better for M2BPGi than for FIB‐4 and APRI.

Conclusion

Serum M2BPGi was useful for screening significant and advanced fibrosis in health checkups.
Understanding female veterans' experiences and perspectives of firearms
Authors: Monteith Lindsey L. , Holliday Ryan , Dorsey Holliman Brooke A. , Brenner Lisa A. , Simonetti Joseph A.
Published: March 2020

Objectives

Although firearms are the leading suicide means among female veterans, firearm research in this population remains limited. This study explored female veterans' firearm‐related experiences and perspectives.

Method

Sixteen cisgender female veterans (ages 27‐69) participated in qualitative interviews.

Results

Participants gained initial firearm knowledge and exposure in childhood and adolescence through older male family members. Military service led to broader exposure to firearms, which were perceived as important for survival and protection in a male‐dominated environment, predominantly due to the risk for sexual violence. Following military service, the desire for self‐protection motivated firearm ownership and storage practices. Participants perceived trust as essential to firearm discussions, preferring for family members to initiate such conversations.

Conclusions

This study provides insight into the context in which female veterans' firearm‐related beliefs and practices develop. Interpersonal factors and various lifespan experiences appear to play a vital role in female veterans' firearm access, ownership, and storage practices.
The role of TiO2 nanotube surface on osseointegration of titanium implants: Biomechanical and histological study in rats
Authors: Alves‐Rezende Maria C. R. , Capalbo Letícia C. , De Oliveira Limírio João P. J. , Capalbo Bruna C. , Limírio Pedro H. J. O. , Rosa Jorge L.
Published: March 2020

The nanoscale surface of titanium has been studied to improve the cellular recognition of the biological microenvironment and to increase bone–implant interaction. The aim of this study was to analyze the effect of a titanium oxide (TiO2) nanotube surface with a machined surface on osseointegration tibia implants without primary stability. This study used an experimental design, divided into two groups (n = 16): commercially pure titanium machined implants (Cp‐Ti Ma) and commercially pure titanium anodized implants (Cp‐Ti An). Titanium nanotubes were produced by anodic oxidation, and the topography of surface was analyzed using field emission scanning microscope (FE‐SEM). The implants (2.1 × 2.8 mm Ø) were surgically placed in the right tibia (defects with milling drill 2.5 × 3.2 mm Ø) of 32 Wistar male rats (250–300 g). The animals were euthanized at 7 weeks postoperatively. The maximum value of removal torque was measured (N/cm) in the right tibia half of each group (8 animals/8 tibiae); the other half of each group underwent a nondecalcified protocol, stained with Stevenel blue/Alizarin red, and the formation of bone tissue in close contact to the implant was measured. The obtained data were analyzed statistically (t test). Differences were considered statistically significant for α < 0.05. Cp‐Ti An implants were significantly higher in removal torque and peri‐implant bone healing compared with Cp‐Ti Ma implants (p < .01). Within the limitations of this study, it was observed that the surface modification of titanium by anodization (TiO2 nanotubes) can improve osseointegration, and this may be very useful to reduce the time required for peri‐implant bone formation.
Modeling carbamazepine transport in wastewater‐irrigated soil under different land uses
Authors: Filipović Lana , Filipović Vilim , Walker Charles W. , Williams Clinton , Preisdanz Heather E. , Watson John E.
Published: March 2020

The pharmaceutical compound carbamazepine (CBZ) is a contaminant of emerging concern. Wastewater irrigation can be a long‐term, frequent source of CBZ; therefore, understanding the fate and transport of CBZ as a result of wastewater reuse practices has important environmental implications. The objective of this study was to estimate long‐term soil transport of CBZ originating from treated wastewater irrigation on plots under different land uses. Field data from a previous study comparing CBZ concentrations in soil under different land uses were used in numerical modeling with HYDRUS‐2D for the estimation of CBZ soil transport during 20 yr of irrigation with treated wastewater. This study showed high CBZ retention in soil under all investigated land uses. Adequate modeling results were obtained by using soil organic carbon–water partitioning coefficient (Koc) for the CBZ linear sorption coefficient (Kd) estimation, yet an underestimation of CBZ concentration in soil was still noted. Thus, results suggest that, although highly important, organic carbon content is probably not the only soil property governing CBZ sorption at this site, indicating the potential research perspective. Modeling results showed wastewater irrigation containing CBZ for 20 yr increased the CBZ concentration in the soil profile and its vertical movement, with the slowest vertical transport rate occurring on the forested plots. Overall results suggest that a beneficial management practice could be to increase soil organic carbon (e.g., compost addition) when using treated wastewater for irrigation in order to retain CBZ in the surface soil and thus limit its leaching through the soil profile.
Assessing the newborn screening education needs of families living in medically underserved areas
Authors: Evans Adrianna , Lynch Molly , Johnson Mihaela , Bonhomme Natasha
Published: March 2020

Newborn screening (NBS) is a public health service available to all babies born in the United States (US). NBS is one of the first experiences families have in the US healthcare system with a new baby. A positive experience with NBS can give families a strong start to their child's health care and build trusting relationships with providers. A lack of easily accessible NBS education for families can exacerbate health inequalities through negative interactions with the healthcare system. Expecting Health, a maternal and child health education and advocacy initiative of Genetic Alliance, partnered with RTI International to implement an online survey assessing needs and preferences around NBS‐related health education, with a particular interest in those of families living within medically underserved areas (MUAs). A total of 500 participants completed the survey, including 200 participants living in MUAs. The results of the survey showed that, compared with US families living outside of MUAs, families living in MUAs are generally less aware of NBS and do not receive NBS education at the optimal time (i.e., before birth), which could indicate they experience inequities in NBS education. While families across different geographic areas seem to have similar preferences in terms of content for NBS education, the results show that some distinct communication methods are needed to reach families living in MUAs. To bridge the gap in NBS education to families living in MUAs, the Expecting Health team built an online NBS educational module, using preferred communication methods—specified through the survey—for families living in MUAs.
Summary report of the 2019 Diversity and Inclusion Task Force of the National Society of Genetic Counselors
Authors: Channaoui Nadine , Khan Ambreen , Wiesman Chana , Bui Kara , Cunningham Mitch , Brown Kaitlyn , Wolfe Schneider Kami , Platt Kristal , Hodges Priscila Delgado , Thompson Nicole , Haas Bruce , Strang Katie , Carey Meghan , Ramos Erica , Arjunan Aishwarya , Platt Julia
Published: March 2020

The size and reach of the genetic counseling profession have expanded on a global scale since the 1970s. Despite this growth, the profession of genetic counseling has remained demographically homogenous. Promoting a culture of inclusivity that supports visible and invisible diversity and leveraging that culture not only expands perspectives represented in the field, but also helps foster equity in genetic services. This report summarizes the formation, implementation, and outcomes of the 2019 Diversity and Inclusion Task Force (TF) of the National Society of Genetic Counselors (NSGC), including the group's responses to their allotted charges from the NSGC Board of Directors. The recommendations generated by the TF aim to aid in the (1) establishment of infrastructure for ongoing diversity, inclusion, and equity (DEI) work by collaborating with a DEI organizational expert and forming a DEI advisory group within the NSGC, (2) development of specific short‐term DEI initiatives, and (3) identification of seven areas of focus areas that must be addressed in order to create meaningful and measurable DEI improvements. The efficacy of these recommendations will depend on the consistency and creativity of implementation, shared responsibility, sufficient resources allocated to DEI initiatives, and measurable outcomes.
Understanding the disrupting mechanism of the Tau aggregation motif “306VQIVYK311” by phenylthiazolyl‐hydrazides inhibitors
Authors: Moreno‐Castillo Elena , Álvarez‐Ginarte Yoanna M. , Valdés‐Tresanco Mario E. , Montero‐Cabrera Luis A. , Moreno Ernesto , Valiente Pedro A.
Published: March 2020

Alzheimer's disease is a progressive neurodegenerative disorder characterized by the abnormal processing of the Tau and the amyloid precursor proteins. The unusual aggregation of Tau is based on the formation of intermolecular β‐sheets through two motifs: 275VQIINK280 and 306VQIVYK311. Phenylthiazolyl‐hydrazides (PTHs) are capable of inhibiting/disassembling Tau aggregates. However, the disaggregation mechanism of Tau oligomers by PTHs is still unknown. In this work, we studied the disruption of the oligomeric form of the Tau motif 306VQIVYK311 by PTHs through molecular docking, molecular dynamics, and free energy calculations. We predicted hydrophobic interactions as the major driving forces for the stabilization of Tau oligomer, with V306 and I308 being the major contributors. Nonpolar component of the binding free energy is essential to stabilize Tau‐PTH complexes. PTHs disrupted mainly the van der Waals interactions between the monomers, leading to oligomer destabilization. Destabilization of full Tau filament by PTHs and emodin was not observed in the sampled 20 ns; however, in all cases, the nonpolar component of the binding free energy is essential for the formation of Tau filament‐PTH and Tau filament‐emodin. These results provide useful clues for the design of more effective Tau‐aggregation inhibitors.
A perspective view on the nanomotion detection of living organisms and its features
Authors: Venturelli Leonardo , Kohler Anne‐Céline , Stupar Petar , Villalba Maria I. , Kalauzi Aleksandar , Radotic Ksenija , Bertacchi Massimiliano , Dinarelli Simone , Girasole Marco , Pešić Milica , Banković Jasna , Vela Maria E. , Yantorno Osvaldo , Willaert Ronnie , Dietler Giovanni , Longo Giovanni , Kasas Sandor
Published: March 2020

The insurgence of newly arising, rapidly developing health threats, such as drug‐resistant bacteria and cancers, is one of the most urgent public‐health issues of modern times. This menace calls for the development of sensitive and reliable diagnostic tools to monitor the response of single cells to chemical or pharmaceutical stimuli. Recently, it has been demonstrated that all living organisms oscillate at a nanometric scale and that these oscillations stop as soon as the organisms die. These nanometric scale oscillations can be detected by depositing living cells onto a micro‐fabricated cantilever and by monitoring its displacements with an atomic force microscope‐based electronics. Such devices, named nanomotion sensors, have been employed to determine the resistance profiles of life‐threatening bacteria within minutes, to evaluate, among others, the effect of chemicals on yeast, neurons, and cancer cells. The data obtained so far demonstrate the advantages of nanomotion sensing devices in rapidly characterizing microorganism susceptibility to pharmaceutical agents. Here, we review the key aspects of this technique, presenting its major applications. and detailing its working protocols.
Novel coronavirus treatment with ribavirin: Groundwork for an evaluation concerning COVID‐19
Authors: Khalili Jahan S. , Zhu Hai , Mak Nga Sze Amanda , Yan Yongqi , Zhu Yi
Published: March 2020

Confronting the challenge of the outbreak of COVID‐19 should sharpen our focus on global drug access as a key issue in antiviral therapy testing. The testing and adoption of effective therapies for novel coronaviruses are hampered by the challenge of conducting controlled studies during a state of emergency. The access to direct antiviral drugs, such as ribavirin, that have an existing inventory and reliable supply chain may be a priority consideration for therapies developed for the 2019‐nCoV infection outbreaks and any strain variants that may emerge. On the basis of the direct antiviral activity of ribavirin against 2019‐nCoV in vitro and evidence for potency enhancement strategies developed during the prior SARS and MERS outbreaks, ribavirin may significantly impact our ability to end the lingering outbreaks in China and slow outbreaks in other countries. The apparent COVID‐19 pandemic provides an opportunity to follow dosage guidelines for treatment with ribavirin, test new therapeutic concepts, and conduct controlled testing to apply the scientific rigor required to address the controversy around this mainstay of antiviral therapy.
Effects of high power ultrasound on the enzymolysis and structures of sweet potato starch
Authors: Jin Jian , Lin Hongbin , Yagoub Abu ElGasim A , Xiong Shuangli , Xu Liang , Udenigwe Chibuike C
Published: March 2020

BACKGROUND

The general enzymatic method for producing reducing sugar is liquefaction followed by saccharification of starch. This method results in lower yields, consuming high energy and time. Therefore, the present study evaluated a new approach for producing reducing sugar from sweet potato starch (SPS), including simultaneous liquefaction (by α‐amylase) and saccharification (by glucoamylase) of SPS pretreated with high power ultrasound. The effects of ultrasound parameters on the conversion rate of SPS and mechanism were investigated.

RESULTS

The optimum ultrasound pretreatment conditions were a frequency of 20 kHz, SPS concentration of 125 g L−1, temperature of 30 °C, pulsed on‐time of 3 s, pulsed off‐time of 5 s, power density of 8 W mL−1 and sonication time of 15 min. The ultrasound assisted enzymolysis resulted in a SPS conversion rate of 59.10%, which was improved by 56.35% compared to the control. The results of pasting properties and thermal analysis showed that ultrasound pretreatment decreased the peak viscosity, breakdown temperature, setback viscosity, gelatinization range (TC − TO) and enthalpy of gelatinization (ΔH) of SPS significantly (P < 0.05) by 12.1%, 7.6%, 6.6%, 18.8% and 44.4%, respectively. Fourier‐transform infrared spectroscopy indicated that ultrasound damaged the ordered structures and crystallization zone. This was confirmed by X‐ray diffraction analysis, which showed that the relative crystallinity was reduced by 15.0%. Scanning electron microscopy showed that ultrasound destroyed the surfaces and the linkages between starch granules.

CONCLUSION

Prior to simultaneous liquefaction and saccharification of SPS, high power ultrasound pretreatment is a promising method for improving the conversion rate of starch. © 2020 Society of Chemical Industry
Metabolic profiling comparison of isovitexin in normal and kidney stone model rats by ultra‐high‐performance liquid chromatography coupled to quadrupole time‐of‐flight mass spectrometry
Authors: Meng Caifeng , Liu Ruina , Wang Wei , Guo Wei , Ma Hongyun , Xie Shuang , Liu Yimeng , Wang Chunying
Published: March 2020

Isovitexin, a bioactive flavonoid constituent isolated from Desmodii Styracifolii, is considered an adjuvant for antiurolithiasis diseases. In this study, an ultra‐high‐performance liquid chromatography coupled with hybrid triple quadruple time‐of‐flight mass spectrometry method was developed to characterize and compare the metabolic profiling of isovitexin experimented on normal and kidney stone model rats. The comparative research indicated that 28 metabolites (18 phase I and 10 phase II) in normal rats and 33 metabolites (20 phase I and 13 phase II) in kidney stone model rats were initially identified. The results of relative quantitative determination reflected that the contents of metabolites produced by deglycosylation, reduction, and isomerization in kidney stone model rats were greater than those in healthy rats. Instead, the levels of oxidative and dehydrogenated metabolites in normal groups were higher than those in kidney stone model groups. The results of this study are valuable and important for understanding the metabolic process of isovitexin in clinical application, and especially the metabolism study in kidney stone model rats could provide a beneficial reference for the further search of effective substances associated with the treatment of kidney stones.
Adaptive changes in root morphological traits of Gramineae and Leguminosae seedlings in the ecological restoration of the semiarid region of northwest China
Authors: Wang Guangyi , Liu Shan , Fang Yan , Shangguan Zhouping
Published: March 2020

Gramineae and Leguminosae forages are widely grown in the semiarid region of northwest China. To understand the changes in root morphology in forage seedlings under drought stress, a nursery experiment was conducted with and without water stress using four Gramineae species (Bromus inermis, Agropyron mongolicum, Lolium perenne, and Bothriochloa ischaemum) and four Leguminosae species (Lespedeza bicolor, Medicago sativa, Astragalus adsurgens and Melilotus suaveolens). The forages were grown in rhizoboxes under drought stress (15% polyethylene glycol stress) and well‐watered (85% of field capacity) conditions. The results showed that the root length, root area, and specific root length of the Gramineae species were higher than those of the Leguminosae species at the 30–60 cm soil depth. The fine roots of eight species in the 0~0.5 mm diameter class had the largest total root length and total root area, and the total root volume and root tips in the 0.5~1.0 mm diameter class were the highest. Based on the subordinate function method results, B. inermis had the highest comprehensive score, while M. suaveolens had the lowest. Our results implied that Gramineae seedlings distributed more roots than Leguminosae seedlings in the 30–60 cm soil layer under drought stress. Under drought stress, fine roots in the 0~0.5 mm and 0.5~1.0 mm diameter classes were the main organs sustaining the growth of the eight species when suffered drought stress. Among the eight species, B. inermis had the strongest drought tolerance and could act as an optimal ecological restoration forage in the semiarid region of northwest China.