bluuebunny/crossref_metadata_2025 huggingface dataset:
Adaptive band target entropy minimization: Optimization for the decomposition of spatially offset Raman spectra of bone
Authors: Churchwell John H. , Sowoidnich Kay , Chan Oliver , Goodship Allen E. , Parker Anthony W. , Matousek Pavel
Published: November 2019

We report a novel variant of band target entropy minimization (BTEM), adaptive band target entropy minimization (A‐BTEM), which offers an improved ability to accurately decompose mixed spectra obtained from complex multicomponent systems. Several key challenges have existed in the application of the basic BTEM approach to decompose spatially offset Raman spectra of bone underneath soft tissues and other multilayer systems demonstrating high collinearity between the spectra of individual components; these have included instabilities, signal mixing, and spectral artefacts that have precluded the reliable use of BTEM in such situations. By using automatic factor selection, an adaptive penalty function in addition to metaheuristic optimization strategies, we demonstrate that high‐quality spectral reconstructions of underlying pure component spectra can be obtained with typical correlation coefficients >0.996. Furthermore, we ascertain the behaviour of A‐BTEM with different input datasets, both synthetic and real, displaying varying signal‐to‐noise ratio, signal composition, and numbers of spectra. We thereby identify the multifarious parameter space in the application of A‐BTEM and the quality of data required for the most accurate spectral estimates of pure component spectra.
The “realist search”: A systematic scoping review of current practice and reporting
Authors: Booth Andrew , Briscoe Simon , Wright Judy M.
Published: November 2019

The requirement for literature searches that identify studies for inclusion in systematic reviews should be systematic, explicit, and reproducible extends, at least by implication, to other types of literature review. However, realist reviews commonly require literature searches that challenge systematic reporting; searches are iterative and involve multiple search strategies and approaches. Notwithstanding these challenges, reporting of the “realist search” can be structured to be transparent and to facilitate identification of innovative retrieval practices. Our six‐component search framework consolidates and extends the structure advanced by Pawson, one of the originators of realist review: formulating the question, conducting the background search, searching for program theory, searching for empirical studies, searching to refine program theory and identifying relevant mid‐range theory, and documenting and reporting the search process. This study reviews reports of search methods in 34 realist reviews published within the calendar year of 2016. Data from all eligible reviews were extracted from the search framework. Realist search reports poorly differentiate between the different search components. Review teams often conduct a single “big bang” multipurpose search to fulfill multiple functions within the review. However, it is acknowledged that realist searches are likely to be iterative and responsive to emergent data. Overall, the search for empirical studies appears most comprehensive in conduct and reporting detail. In contrast, searches to identify and refine program theory are poorly conducted, if at all, and poorly reported. Use of this framework offers greater transparency in conduct and reporting while preserving flexibility and methodological innovation.
Association of single nucleotide polymorphisms at 20q12 with nonsyndromic cleft lip with or without cleft palate in a Southern Chinese Han cohort
Authors: He Yunpu , Huang Liheng , Zheng Yuqian , Chen Jian‐Huan , Tang Shijie
Published: November 2019

Background

Nonsyndromic cleft lip with or without cleft palate (NSCL/P) is a common congenital malformation in the world. Both environment and genetics are involved with the etiology of the disease. Genome‐wide association studies have identified two single nucleotide polymorphisms (SNPs) at chromosome 20q12 to be associated with NSCL/P. The current study aimed to explore the association of the two SNPs at 20q12 with NSCL/P and different subtypes in a Southern Chinese Han cohort.

Methods

A total of 430 NSCL/P patients and 451 controls were recruited in the current study. Two SNPs including rs17820943 and rs6072081 at 20q12 were genotyped in the study cohort using Taqman SNP genotyping analysis. Chi‐Square test was used to compare allele and genotype frequencies of NSCL/P patients and control group.

Results

Case–control analysis showed that the allele and genotype of rs17820943 and rs6072081 were significantly associated with NSCL/P (p < .01). Comparison between subtypes of NSCL/P and controls showed that frequencies of the G allele and GG genotype of rs6072081 (p = 4.52 × 10−4 and p = .001 respectively), and those of the T allele and TT genotype of rs17820943 (p = 6.7 × 10−5 and p = 1.71 × 10–4 respectively) were decreased in cleft lip and palate (CLP). No significant association of the two SNPs with cleft lip only (CLO) and cleft palate only (CPO) was found (p > .05).

Conclusion

These results showed that rs17820943 and rs6072081 at 20q12 were associated with NSCL/P, especially with the CLP subtype in a Southern Chinese Han cohort.
On the multiplicity of solutions of a simplified tumor growth model with a free boundary
Authors: Bensid Sabri , Chekroun Abdennasser
Published: November 2019

We consider a mathematical model of tumor growth taking into account the spatial structure and include a different phases because of the lack of the nutriments. This model is expressed as a PDE on a spherical domain describing the tumor region. The nonlinearity of this PDE is discontinuous, and our problem can be regarded as a free boundary problem. In fact, the boundary of the tumor and another part in the interior are unknown. We obtain a multiplicity result of solutions together with some properties of the associated free boundaries.
Broadband graphene‐based metasurface solar absorber
Authors: Charola Shreyas , Patel Shobhit K. , Parmar Juveriya , Ladumor Mayurkumar , Dhasarathan Vigneswaran
Published: November 2019

We presented broadband solar absorber using graphene‐based pyramid‐shaped metasurface structure. The proposed design is analyzed for its absorption characteristics from 100 THz to 1000 THz frequency range (infrared, visible, and ultraviolet region) in term of geometrical parameters of the design. Results in term of reflectance and absorption are presented for pyramidal metasurface design and rectangular metasurface design. The results indicate that the absorption of proposed pyramid graphene‐based metasurface design is over 67.4% for 100 to 430 THz across the infrared region, 87.3% for 431 to 770 THz across the visible region and 89.3% for 770 to 1000 THz across the ultraviolet region. The proposed design provides broadband absorption response which is applicable in energy harvesting and electromagnetic shielding applications.
Prognostic Performance of NUTRIC Score in Quantifying Malnutrition Risk in the Critically Ill in Congruence With the Bioelectrical Impedance Analysis
Authors: Al‐Kalaldeh Mahmoud , Suleiman Khaled , Al‐Kalaldeh Omar
Published: November 2019

Background

There is still no concrete guidance for assessing malnutrition risk in the critically ill. Nutrition Risk in the Critically Ill (NUTRIC) score is undertaken cautiously compared with other validated tools such as bioelectrical impedance analysis (BIA). This study aimed to assess the malnutrition risk in the critically ill using NUTRIC score and assess its congruency with the BIA.

Methods

In this cross‐section observational study, intensive care unit (ICU) patients from various etiologies were assessed using the earlier tools in addition to other prognostic markers (Acute Physiologic Assessment and Chronic Health Evaluation II [APACHE II] and Sequential Organ Failure Assessment [SOFA] scores), caloric attainment, and feeding complications.

Results

Of a total 411 assessed patients, 313 (76.2%) were enterally fed, and 318 (77.4%) were mechanically ventilated. Mean age was 60.7 years, and the median of the assessment since admission was the 12th day. Of those enterally fed patients, 57.9% attained the caloric requirements. Both APACHE II and SOFA scores were compatible in ascertaining ICU mortality at a moderate level (17.88 and 7.17, respectively). The NUTRIC score and phase angle (PA) measured by BIA revealed no differences in the malnutrition risk between patients with and without enteral nutrition. However, regression indicated that the NUTRIC score has explained only 1.1% of the variance of PA after controlling other covariates (β = −0.222, P = .009, confidence interval = −0.31 to −0.05).

Conclusions

NUTRIC score has a limited prediction to the urgency of aggressive nutrition therapy within the early period of ICU admission.
Approaching ancient disease from a One Health perspective: Interdisciplinary review for the investigation of zoonotic brucellosis
Authors: Bendrey Robin , Cassidy Joseph P. , Fournié Guillaume , Merrett Deborah C. , Oakes Rebecca H. A. , Taylor G. Michael
Published: November 2019

Today, brucellosis is the most common global bacterial zoonosis, bringing with it a range of significant health and economic consequences, yet it is rarely identified from the archaeological record. Detection and understanding of past zoonoses could be improved by triangulating evidence and proxies generated through different approaches. The complex socioecological systems that support zoonoses involve humans, animals, and pathogens interacting within specific environmental and cultural contexts, and as such, there is a diversity of potential datasets that can be targeted. To capture this, in this paper, we consider how to approach the study of zoonotic brucellosis in the past from a One Health perspective, one which explicitly acknowledges the health link between people, animals, and environments (both physical and cultural). One Health research is explicitly interdisciplinary and conceptually moves away from an anthropocentric approach, allowing the component parts to be considered in holistic and integrated ways to deliver more comprehensive understanding. To this end, in this paper, we review the methods, selected evidence, and potential for past brucellosis identification and understanding, focussing on osteological markers in humans and animals, historical, biomolecular, and epidemiological approaches. We also present an agenda and potential for future research.
Methyl Scanning for Mechanochemical Chalcogen‐Bonding Cascade Switches
Authors: Zhang Xiang , Sakai Naomi , Matile Stefan
Published: November 2019

Chalcogen‐bonding cascade switching was introduced recently to produce the chemistry tools needed to image physical forces in biological systems. In the original flipper probe, one methyl group appeared to possibly interfere with the cascade switch. In this report, this questionable methyl group is replaced by a hydrogen. The deletion of this methyl group in planarizable push‐pull probes was not trivial because it required the synthesis of dithienothiophenes with four different substituents on the four available carbons. The mechanosensitivity of the resulting demethylated flipper probe was nearly identical to that of the original. Thus methyl groups in the switching region are irrelevant for function, whereas those in the twisting region are essential. This result supports the chalcogen‐bonding cascade switching concept and, most importantly, removes significant synthetic demands from future probe development.
Label‐Free Fluorescent Kinase and Phosphatase Enzyme Assays with Supramolecular Host‐Dye Pairs
Authors: Liu Yan‐Cen , Peng Shu , Angelova Lora , Nau Werner M. , Hennig Andreas
Published: November 2019

The combination of the macrocyclic hosts p‐sulfonatocalix[4]arene and cucurbit[7]uril with the fluorescent dyes lucigenin and berberine affords two label‐free enzyme assays for the detection of kinase and phosphatase activity by fluorescence monitoring. In contrast to established assays, no substrate labeling is required. Since phosphorylation is one of the most important regulatory mechanisms in biological signal transduction, the assays should be useful for identification of inhibitors and activators in high‐throughput screening (HTS) format for drug discovery.
Stigmatizing weight experiences in health care: Associations with BMI and eating behaviours
Authors: Remmert Jocelyn E. , Convertino Alexandra D. , Roberts Savannah R. , Godfrey Kathryn M. , Butryn Meghan L.
Published: November 2019

Introduction

Individuals with overweight or obesity often experience stigmatizing weight‐related interactions in health care, though how these experiences are associated with body mass index (BMI) and eating behaviour is unknown. This study had three aims: (a) characterize types and frequency of stigmatizing health care experiences, (b) assess relationships among BMI, eating behaviour, and stigmatizing experiences, and (c) examine whether internalized weight stigma mediates the relationship between stigmatizing experiences, weight, and eating behaviour.

Methods

Adults (N = 85) enrolled in behavioural weight loss completed measures of stigmatizing health care experiences, weight bias internalization, eating behaviours, and BMI. Cross‐sectional correlational and mediational analyses were conducted.

Results

The majority (70.6%) of participants reported at least one stigmatizing health care experience in the past year. Greater amounts of stigmatizing experiences were associated with higher BMI (r = 0.32, P < .01) and greater uncontrolled (r = 0.22, P = .04) and emotional eating (r = 0.28, P < .01). Internalized weight stigma significantly mediated the relationship between stigmatizing experiences and maladaptive eating.

Conclusion

Experiences of health care weight stigma were associated with eating behaviour and BMI. Participants with a higher BMI or greater maladaptive eating behaviours may be more susceptible to stigmatizing experiences. Reducing internalized weight stigma and health care provider stigma may improve patient health outcomes.
From anti‐slavery to third sector in development: The transition of non‐governmental organisations and limitations
Authors: Mubecua Mandla Abednico
Published: November 2019

In the 1800s, the work of non‐governmental organisations (NGOs) focused on opposing slavery up until the 1900s where their work changed from anti‐slavery to focus on development‐related issues like education, poverty, hunger, and so forth. The transition of the NGOs was motivated by the failure of the public and private sector to provide the needs of the communities. Just like the other sectors (public and private sector), the work of NGOs is somewhere somehow failing to meet the needs of the needy because of the challenges in their operation. Against this background, the present study traces the transition of these NGOs and its present limitations in development. In order to explore the transition of NGOs and its limitations, the study used secondary data to collect relevant literature. Furthermore, the strict textual analysis of the existing literature is used. The results of the study show that NGOs face challenges of accountability and transparency, capacity, and corruption. In recommendation, the study suggests that NGOs have to be accountable and transparent; moreover, they should be capacitated with necessary skills. Lastly, NGOs should stay away with the acts of corruption.
The role of 5α‐reductase inhibitors in gastro‐oesophageal cancer risk: A nested case‐control study
Authors: Busby John , Karasneh Reema , Murchie Peter , McMenamin Úna , Gadalla Shahinaz M. , Camargo M. Constanza , Iversen Lisa , Lee Amanda J. , Spence Andrew D. , Cardwell Chris R.
Published: November 2019

Purpose

The strong male predominance of gastro‐oesophageal cancer suggests that sex hormones play an important role. 5α‐Reductase (5AR) inhibitors have antiandrogen effects and have been shown to decrease cancer cell proliferation and metastasis. We conducted the first epidemiologic investigation into the association between 5AR inhibitor use and gastro‐oesophageal cancer risk.

Methods

We conducted a nested case‐control study within the Scottish Primary Care Clinical Information Unit Research database. Male cases diagnosed with oesophageal or gastric cancer between 1999 and 2011 were matched to up to five male controls based on birth year, diagnosis year, and general practice. We used electronic prescribing records to ascertain medication use. We used conditional logistic regression to calculate odds ratios (ORs) for the association between 5AR inhibitor use and cancer risk, after adjusting for comorbidities and aspirin, statin, or proton pump inhibitor use.

Results

The study included 2003 gastro‐oesophageal cancer cases and 9650 controls. There was some evidence of reduced gastro‐oesophageal cancer risk among 5AR inhibitor users (adjusted OR = 0.75; 95% CI, 0.56‐1.02), particularly for finasteride (adjusted OR = 0.68; 95% CI, 0.50‐0.94). These decreases were more marked among those who received at least 3 years of 5AR inhibitors (adjusted OR = 0.54; 95% CI, 0.27‐1.05; P value = .071) or finasteride (adjusted OR = 0.49; 95% CI, 0.24‐0.99; P value = .046).

Conclusions

We found evidence of reduced gastro‐oesophageal cancer risk among users of 5AR inhibitors, particularly finasteride. However, larger epidemiological studies are required before randomised controlled trials are considered.
Untargeted metabolomic profiling ofSphagnum fallaxreveals novel antimicrobial metabolites
Authors: Fudyma Jane D. , Lyon Jamee , AminiTabrizi Roya , Gieschen Hans , Chu Rosalie K. , Hoyt David W. , Kyle Jennifer E. , Toyoda Jason , Tolic Nikola , Heyman Heino M. , Hess Nancy J. , Metz Thomas O. , Tfaily Malak M.
Published: November 2019

Sphagnummosses dominate peatlands by employing harsh ecosystem tactics to prevent vascular plant growth and microbial degradation of these large carbon stores. Knowledge aboutSphagnum‐produced metabolites, their structure and their function, is important to better understand the mechanisms, underlying this carbon sequestration phenomenon in the face of climate variability. It is currently unclear which compounds are responsible for inhibition of organic matter decomposition and the mechanisms by which this inhibition occurs. Metabolite profiling ofSphagnum fallaxwas performed using two types of mass spectrometry (MS) systems and1H nuclear magnetic resonance spectroscopy (1H NMR). Lipidome profiling was performed using LC‐MS/MS. A total of 655 metabolites, including one hundred fifty‐two lipids, were detected by NMR and LC‐MS/MS—329 of which were novel metabolites (31 unknown lipids).Sphagum fallaxmetabolite profile was composed mainly of acid‐like and flavonoid glycoside compounds, that could be acting as potent antimicrobial compounds, allowingSphagnumto control its environment.Sphagnum fallaxmetabolite composition comparison against previously known antimicrobial plant metabolites confirmed this trend, with seventeen antimicrobial compounds discovered to be present inSphagnum fallax, the majority of which were acids and glycosides. Biological activity of these compounds needs to be further tested to confirm antimicrobial qualities. Three fungal metabolites were identified providing insights into fungal colonization that may benefitSphagnum. Characterizing the metabolite profile ofSphagnum fallaxprovided a baseline to understand the mechanisms in whichSphagnum fallaxacts on its environment, its relation to carbon sequestration in peatlands, and provide key biomarkers to predict peatland C store changes (sequestration, emissions) as climate shifts.
Identifying the key characteristics of clinical fear of cancer recurrence: An international Delphi study
Authors: Mutsaers Brittany , Butow Phyllis , Dinkel Andreas , Humphris Gerald , Maheu Christine , Ozakinci Gozde , Prins Judith , Sharpe Louise , Smith Allan “Ben” , Thewes Belinda , Lebel Sophie
Published: November 2019

Objective

Without an agreed‐upon set of characteristics that differentiate clinical from nonclinical levels of fear of cancer recurrence (FCR), it is difficult to ensure that FCR severity is appropriately measured, and that those in need of intervention are identified. The objective of this study was to establish expert consensus on the defining features of clinical FCR.

Method

A three‐round Delphi was used to reach consensus on the defining features of clinical FCR. Sixty‐five experts in FCR (researchers, psychologists, physicians, nurses, and allied health professionals) were recruited to suggest and rate potential features of clinical FCR. Participants who indicated they could communicate diagnoses within their clinical role were also asked to consider the application of established DSM‐5 and proposed ICD‐11 diagnostic criteria (Health Anxiety, Illness Anxiety Disorder, Somatic Symptom Disorder) to clinical FCR.

Results

Participants' ratings suggested that the following four features are key characteristics of clinical FCR: (a) high levels of preoccupation; (b) high levels of worry; (c) that are persistent; and (d) hypervigilance to bodily symptoms. Of participants whose professional role allowed them to diagnose mental disorders, 84% indicated it would be helpful to diagnose clinical FCR, but the use of established diagnostic criteria related to health anxiety or somatic‐related disorders to clinical FCR was not supported. This suggests that participants consider clinical FCR as a presentation that is specific to cancer survivors.

Conclusion

Clinical FCR was conceptualized as a multidimensional construct. Further research is needed to empirically validate the proposed defining features.
Label‐Free Quantitative Proteomics Identifies Novel Biomarkers for Distinguishing Tuberculosis Pleural Effusion from Malignant Pleural Effusion
Authors: Pan Liping , Zhang Xia , Jia Hongyan , Huang Mailing , Liu Fei , Wang Jinghui , Du Boping , Wei Rongrong , Sun Qi , Xing Aiying , Li Qi , Zhang Zongde
Published: November 2019

Purpose

To identify potential protein biomarkers for distinguishing tuberculosis plural effusion (TBPE) from malignant plural effusion (MPE).

Experimental design

Five independent samples from each group (TBPE and MPE) are enrolled for label‐free quantitative proteomics analyses. The differentially expressed proteins are validated by western blot and ELISA. Logistic regression analysis is used to obtain the optimal diagnostic model.

Results

In total, 14 proteins with significant difference are identified between TBPE and MPE. Seven differentially expressed proteins are validated using western blot, and the expression patterns of these seven proteins are similar with those in proteomics analysis. Statistically significant differences in four proteins (AGP1, ORM2, C9, and SERPING1) are noted between TBPE and MPE in the training set (n = 230). Logistic regression analysis shows the combination of AGP1–ORM2–C9 presents a sensitivity of 73.0% (92/126) and specificity of 89.4% (93/104) in discriminating TBPE from MPE. Additional validation is performed to evaluate the diagnostic model in an independent blind testing set (n = 80), and yielded a sensitivity of 74.4% (32/43) and specificity of 91.9% (34/37) in discriminating TBPE from MPE.

Conclusion

The study uncovers the proteomic profiles of TBPE and MPE, and provides new potential diagnostic biomarkers for distinguishing TBPE from MPE.
Target the core: durable plant resistance against filamentous plant pathogens through effector recognition
Authors: Depotter Jasper R L , Doehlemann Gunther
Published: November 2019

Plant pathogens colonize their host through the secretion of effector proteins that modulate plant metabolism and immune responses to their benefit. Plants evolve towards effector recognition, leading to host immunity. Typically, pathogen effectors are targets for recognition through plant receptors that are encoded by resistance genes. Resistance gene mediated crop immunity puts a tremendous pressure on pathogens to adapt and alter their effector repertoire to overcome recognition. We argue that the type of effector that is recognized by the host may have considerable implications on the durability of resistance against filamentous plant pathogens. Effector genes that are conserved among pathogens and reside in core genome regions are most likely to hold indispensable virulence functions. Consequently, the cost for the pathogen to overcome recognition by the host is higher than for diversified, host‐specific effectors with a quantitative impact on virulence. Consequently, resistance genes that directly target conserved effector proteins without the interception of other effector proteins are potentially excellent resistance resources. © 2019 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Exploiting chemical ecology to manage hyperparasitoids in biological control of arthropod pests
Authors: Cusumano Antonino , Harvey Jeffrey A , Bourne Mitchel E , Poelman Erik H , G de Boer Jetske
Published: November 2019

Insect hyperparasitoids are fourth trophic level organisms that commonly occur in terrestrial food webs, yet they are relatively understudied. These top‐carnivores can disrupt biological pest control by suppressing the populations of their parasitoid hosts, leading to pest outbreaks, especially in confined environments such as greenhouses where augmentative biological control is used. There is no effective eco‐friendly strategy that can be used to control hyperparasitoids. Recent advances in the chemical ecology of hyperparasitoid foraging behavior have opened opportunities for manipulating these top‐carnivores in such a way that biological pest control becomes more efficient. We propose various infochemical‐based strategies to manage hyperparasitoids. We suggest that a push‐pull strategy could be a promising approach to ‘push’ hyperparasitoids away from their parasitoid hosts and ‘pull’ them into traps. Additionally, we discuss how infochemicals can be used to develop innovative tools improving biological pest control (i) to restrict accessibility of resources (e.g. sugars and alternative hosts) to primary parasitoid only or (ii) to monitor hyperparasitoid presence in the crop for early detection. We also identify important missing information in order to control hyperparasitoids and outline what research is needed to reach this goal. Testing the efficacy of synthetic infochemicals in confined environments is a crucial step towards the implementation of chemical ecology‐based approaches targeting hyperparasitoids. © 2019 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Phylogenetic origin and dispersal pattern of Taiwan weedy rice
Authors: Wu Dong‐Hong , Gealy David R , Jia Melissa H , Edwards Jeremy D , Lai Ming‐Hsin , McClung Anna M
Published: November 2019

BACKGROUND

Knowledge of the genetic diversity and spatial structure of Taiwan weedy red rice (WRR) populations, which adapted in a transplanting system, will facilitate the design of effective methods to control this weed by tracing its origins and dispersal patterns in a given region.

RESULTS

Taiwan WRR is genetically most similar to Taiwan indica cultivars and landraces according to genetic distance. The inbreeding coefficient of the Taiwan WRR population is greater than 0.8, which is similar to the inbred cultivars. The ancestry coefficients map suggests a dispersal pattern of long‐distance and seed‐mediated contamination across Taiwan, often from warmer, earlier‐planted regions to cooler, later‐planted regions. Parentage analysis of Taiwan WRR revealed that mostly early indica landraces and indica cultivars were present in the genetic pool; in rare cases temperate japonica was present. Based on the above results, the phylogenetic origin of most Taiwan weedy rice appears to be from hybrid progenies of old cultivated red rice accessions crossed with ‘DGWG’. The inbreeding coefficient trend of the six TWR clusters suggests a temporal shift from ‘old’ indica landraces with red bran (high inbreeding coefficient) to modern indica varieties (low inbreeding coefficient).

CONCLUSION

Although there were sustained efforts to remove these old red rice accessions from paddy fields before 1945, some farmers continued to use low purity seed. This practice, along with volunteer cultivation of these old varieties in the second cropping season, apparently has facilitated the long‐distance, seed‐mediated contamination of rice seed, and the increase in weedy rice seed in paddy soil. © 2019 Society of Chemical Industry
Antimicrobial function of short amidated peptide fragments from the tick‐derived OsDef2 defensin
Authors: Ismail Naadhira O. , Odendaal Clerisa , Serem June C. , Strömstedt Adam A. , Bester Megan J. , Sayed Yasien , Neitz Albert W.H. , Gaspar Anabella R.M.
Published: November 2019

Previously Os, a 22 amino acid sequence of a defensin from the soft tick Ornithodoros savignyi, was found to kill Gram‐positive and Gram‐negative bacteria at low micromolar concentrations. In this study, we evaluated synthetic peptide analogues of Os for antibacterial activity with an aim to identify minimalized active peptide sequences and in so doing obtain a better understanding of the structural requirements for activity. Out of eight partially overlapping sequences of 10 to 12 residues, only Os(3–12) and Os(11–22) exhibit activity when screened against Gram‐positive and Gram‐negative bacteria. Carboxyamidation of both peptides increased membrane‐mediated activity, although carboxyamidation of Os(11–22) negatively impacted on activity against Staphylococcus aureus. The amidated peptides, Os(3–12)NH2 and Os(11–22)NH2, have minimum bactericidal concentrations of 3.3 μM against Escherichia coli. Killing was reached within 10 minutes for Os(3–12)NH2 and only during the second hour for Os(11–22)NH2. In an E. coli membrane liposome system, both Os and Os(3–12)NH2 were identified as membrane disrupting while Os(11–22)NH2 was less active, indicating that in addition to membrane permeabilization, other targets may be involved in bacterial killing. In contrast to Os, the membrane disruptive effect of Os(3–12)NH2 did not diminish in the presence of salt. Neither Os nor its amidated derivatives caused human erythrocyte haemolysis. The contrasting killing kinetics and effects of amidation together with structural and liposome leakage data suggest that the 3–12 fragment relies on a membrane disruptive mechanism while the 11–22 fragment involves additional target mechanisms. The salt‐resistant potency of Os(3–12)NH2 identifies it as a promising candidate for further development.
Synthesis and evaluation of in vivo anti‐hypothermic effect of all stereoisomers of the thyrotropin‐releasing hormone mimetic: Rovatirelin Hydrate
Authors: Kobayashi Naotake , Sato Norihito , Sugita Katsuji , Takahashi Kouji , Sugawara Tamio , Tada Yukio , Yoshikawa Takayoshi
Published: November 2019

We discovered the orally active thyrotropin‐releasing hormone (TRH) mimetic: (4S,5S)‐5‐methyl‐N‐{(2S)‐1‐[(2R)‐2‐methylpyrrolidin‐1‐yl]‐1‐oxo‐3‐(1,3‐thiazol‐4‐yl)propan‐2‐yl}‐2‐oxo‐1,3‐oxazolidine‐4‐carboxamide 1 (rovatirelin). The central nervous system (CNS) effect of rovatirelin after intravenous (iv) administration is 100‐fold higher than that of TRH. As 1 has four asymmetric carbons in its molecule, there are 16 stereoisomers. We synthesized and evaluated the anti‐hypothermic effect of all stereoisomers of 1, which has the (4S),(5S),(2S),(2R) configuration from the N‐terminus to the C‐terminus, in order to clarify the structure−activity relationship (SAR) of stereoisomers. The (4R),(5R),(2R),(2S)‐isomer 16 did not show any anti‐hypothermic effect. Only the (4S),(5S),(2S),(2S)‐isomer 10, which has the (2S)‐2‐methylpyrrolidine moiety at the C‐terminus showed the anti‐hypothermic effect similar to 1. Stereoisomers, which have the (5R) configuration of the oxazolidinone at the N‐terminus and the (2R) configuration at the middle‐part, showed a much lower anti‐hypothermic effect than that of 1. On the other hand, stereoisomers, which have the (4R) configuration of the oxazolidinone at the N‐terminus or the (2S) configuration of the C‐terminus, have little influence on the anti‐hypothermic effect.
MSPolyCalc: A web‐based App for polymer mass spectrometry data interpretation. The case study of a pharmaceutical excipient
Authors: Desport Jessica S. , Frache Gilles , Patiny Luc
Published: November 2019

Rationale

In contrast to biological polymers, synthetic macromolecules consist of distributions of sizes, chemical compositions, functionalities and eventually architectures. The mass spectrum of a synthetic polymer may exhibit a tremendous number of signals. The availability of suitable IT tools to support interpretation is key.

Methods

A web‐based tool is presented: MSPolyCalc. It offers a set of functionalities, including the calculation of polymer distributions, molecular formulae and a match evaluation for peak assignment based on both mass and spectral accuracy (similarity score). The software was successfully tested with mass spectra exhibiting resolutions ranging from 10,000 to 240,000.

Results

The molecular characterization of a synthetic poly(ethylene glycol)‐based excipient was achieved. MSPolyCalc allowed the discrimination of six polymer compositions of variable relative abundance. Secondary ionization adducts with very low intensity consisting of matrix‐analyte clusters were also successfully identified.

Conclusions

MSPolyCalc offers assisted data interpretation to target the needs of polymer chemists. It facilitates structure characterization, ionization adduct identification, and end‐group determination together with visual result reporting.
Carbon dioxide emission decomposition along the gradient of economic development: The case of energy sustainability in the G7 and Brazil, Russia, India, China and South Africa
Authors: Su Weihua , Wang Yuying , Streimikiene Dalia , Balezentis Tomas , Zhang Chonghui
Published: November 2019

The G7 and Brazil, Russia, India, China and South Africa (BRICS) nations have committed to greenhouse gas emission reduction according to targets set out in the Paris Agreement and Copenhagen Accord. The objective of this paper is to develop an index decomposition framework and apply it for comparison of the drivers behind carbon dioxide emission. The impact of economic and technological development on greenhouse gas emissions is assessed by applying the Kaya identity. The index decomposition analysis is carried out by applying the Shapley value. In this paper, we seek to compare the two groups of countries—G7 and BRICS—in regard to the underlying trends in the energy‐related carbon dioxide emission during 1990–2015. The comparison of these two groups for countries draws some light on the pathways of decarbonization of the economies in developing and developed countries. The time period covered spans over the sub‐periods of economic growth and decline. Energy intensity appeared as the major factor pushing the carbon dioxide emissions down in the developed countries (i.e., G7 group). The latter effect was much lower for the developing countries (i.e., BRICS group) and was offset by the affluence effect. Further development of the renewable energy is important for the developing countries in order to start exploiting the carbon factor effect.
Interventions for long‐term software security: Creating a lightweight program of assurance techniques for developers
Authors: Weir Charles , Becker Ingolf , Noble James , Blair Lynne , Sasse M. Angela , Rashid Awais
Published: November 2019

Though some software development teams are highly effective at delivering security, others either do not care or do not have access to security experts to teach them how. Unfortunately, these latter teams are still responsible for the security of the systems they build: systems that are ever more important to ever more people. We propose that a series of lightweight interventions, six hours of facilitated workshops delivered over three months, can improve a team's motivation to consider security and awareness of assurance techniques, changing its security culture even when no security experts are involved. The interventions were developed after an Appreciative Inquiry and Grounded Theory survey of security professionals to find out what approaches work best. We tested the interventions in a participatory action research field study where we delivered the workshops to three software development organizations and evaluated their effectiveness through interviews beforehand, immediately afterwards, and after twelve months. We found that the interventions can be effective with teams with limited or no security experience and that improvement is long‐lasting. This approach and the learning points arising from the work here have the potential to be applied in many development teams, improving the security of software worldwide.
Profile Cross Rolling of High‐Interstitial Austenitic Stainless Steels for Application in Plastics Extrusion
Authors: Forke Erik , Niederhofer Philipp , Albrecht Mirko , Hüllmann André , Kräusel Verena , Schneiders Till , Gehde Michael
Published: November 2019

FeCrMnCN stainless austenitic high‐interstitial steels (HIS) combine the properties of conventional FeCrNi austenites (superior ductility and surface corrosion resistance) with the potential of significant strengthening. This combination of properties makes them promising candidates for environments that require resistance to both wear and corrosion, e.g., processing of plastics. The aim herein is to make use of the high work‐hardening ability of HIS. Thus, machined preforms with an application‐related design are formed by profile cross rolling. The preform design enables a hardness increase in component regions that are most subjected to wear. Rolling of the specimens results in a very high surface quality with a roughness Rz in the range of 1 μm. Hardness measurements in rolled specimens confirm a significant hardness increase in the subsurface up to a depth of ≈2.5 mm. Hardness values of about 600 HV1 are yielded within a surface distance of ≈0.3 mm. Furthermore, tests on a modified pin‐on‐disc tribometer suggest that the wear behavior of the work‐hardened HIS is comparable with nitriding steel. Thus, the results of this study support the development of a forming technology for screws in corrosive environments.
Can biochemical phenotype, obtained from herbarium samples, help taxonomic decisions? – A case study using Gentianaceae
Authors: Afzan Adlin , Bréant Lise , Bellstedt Dirk U. , Grant Jason R. , Queiroz Emerson F. , Wolfender Jean‐Luc , Kissling Jonathan
Published: November 2019

With the emergence of metabolomics, small quantities of plant material can be used to generate chemical fingerprints with high throughput for comparative analyses without the need for tedious and in‐depth classical phytochemical investigation of large amounts of plant material. Here, we tested the hypothesis that herbarium samples themselves could be used as suitable material for untargeted metabolomic analysis and taxon discrimination based on biochemical phenotypes. We employed mass‐spectrometry‐based metabolite profiling to classify given species of chemotaxonomical relevance from the Gentianaceae family based on their biochemical phenotypic differences. Our dataset consisted of 605 accessions each with 910 mass spectral features, representing 59 species from 23 genera that extend over 6 tribes of the family. We found that minute amounts of herbarium specimens (less than 50 mg) were sufficient to obtain comprehensive fingerprints for all investigated individuals. Morphologically or genetically distinct species were differentiated using metabolite profiles, confirming taxon distinctions and validating the utility of this method for identification and differentiation. Overall, our results suggest that metabolite profiling of herbarium specimens may be suitable for taxonomic studies and also opens new ground for detailed investigations of their specialised metabolite contents.
Xanthohumol protects against Azoxymethane‐induced colorectal cancer in Sprague‐Dawley rats
Authors: Liu Hualin , Zhang Lei , Li Guanghua , Gao Zhuanglei
Published: November 2019

Colorectal cancer (CRC) is a major health problem and third most common deaths in western world. Dietary interventions together with modified dietary style can prevent the CRC in humans. Xanthohumol (XHA), a polyphenol isolated from Humulus lupulus L. contains many beneficial effects. The aim of the study is to analyze the effect of XHA on Azoxymethane (AOM)‐induced experimental CRC in rats. Levels of MDA were increased and enzymic antioxidants levels were decreased in AOM‐induced rats. However, these levels were reversed upon XHA treatment. Further, the mRNA expressions of iNOS and COX‐2 were also downregulated in XHA treated rats compared to AOM‐induced rats. Further, we found that administration of XHA suppressed the wnt/β‐catenin signaling together with modulation of apoptotic proteins Bax, Bcl‐2, and caspase 3. We conclude that XHA can able to quench the free radicals, inhibits cell proliferation and induces apoptosis, thus it can be a chemopreventive/therapeutic agent against CRC.
Evaluation of renal markers of T1D in Sprague‐Dawley exposed to 2‐aminoanthracene
Authors: Pierre Tanya H. , Reynolds Ashley S. , Seise Isaiah , Pilz Zach , McHale Brittany J. , Gato Worlanyo E.
Published: November 2019

The incidence of type 1 diabetes (T1D) and its associated risks of chronic kidney disease or end‐stage renal disease development are on the rise. T1D is an autoimmune disease in which insulin‐producing beta cells are destroyed. Increased incidence of T1D has been suggested to be a result of environmental factors such as exposure to polycyclic aromatic hydrocarbons (PAHs). 2‐aminoanthracene (2AA) is a PAH that has been associated with the onset of early diabetic symptoms. This study was conducted to assess if 2AA dietary ingestion would induce T1D renal injuries. To accomplish study goals, Sprague‐Dawley rats were assigned into three 2AA dietary (0, 50, and 100 mg/kg‐2AA) ingestion groups for 12 weeks. Animals were evaluated for various morphometric indices, clinical markers, and gene expression. The rats in the 100 mg/kg group lost 5% less weight than the other treatment groups and converted roughly 3% more of their food intake into body mass. Renal histopathology indicated no significant difference between groups. The kidney weight per bodyweight of the 100 mg/kg treatment group was 30.1% greater than the control group. Creatinine concentration of the 100 mg/kg group was 46.2% greater than the control group. Serum glucose levels were significantly elevated in rats exposed to 2AA. On the contrary, serum albumin concentration was significantly reduced in 2AA‐treated rats. T1D and genetic markers of renal injury such as FABP1, SPP1, IL‐1B, and IL‐7 were elevated in treated groups. These results suggest that 2AA may induce the early diabetic renal injuries.
Reflective Journaling: A Portal Into the Virtues of Daily Writing
Authors: Portman Steve
Published: November 2019

The author examines the benefits of journaling in his fifth‐grade classroom. Reviewing student journal data from the past 25 years, he shares an effective method for preparing a classroom for daily journaling, one that minimizes teacher‐issued prompts and implements procedures for sharing and reflecting. Positive effects include insights into students’ feelings, beliefs, values, and attitudes, as well as an examination of how effective practice motivates students to write, which in turn improves their composition skills.
Comparative Study of the Cure Characteristics and Mechanical Properties of Natural Rubber Filled With Different Calcium Carbonate Resources
Authors: El Mogy Soma A. , Darwish N. A. , Awad A.
Published: November 2019

Bio‐waste materials such as eggshell (ES) and fishbone (FB) were used as new fillers compared with commercial calcium carbonate (CC) in natural rubber composite. The effect of their presence in the rubber mix on the rheometric study, morphology, mechanical properties, hardness, and abrasion resistance has been investigated at constant filler content (30 phr). The filler and their composites were characterized by Fourier‐transform infrared, X‐ray diffraction, thermogravimetric analysis, and scanning electron microscope (SEM). The results showed that the cure time and scorch time of the composites filled with CC and ES are lower than the composites filled FB filler. On the other hand, composites with ES and CC showed enhanced values of tensile, modulus at 100% and 300% elongation, hardness, and abrasion resistance. The morphological data revealed that CC and ES fillers are better dispersed in the rubber matrix than FB filler. J. VINYL ADDIT. TECHNOL., 26:309–315, 2020. © 2019 Society of Plastics Engineers
Development of an interface to introduce stationary LES data to the URANS solver THETA for HAWT performance prediction
Authors: Länger‐Möller Annika
Published: November 2019

The impact of different sheared velocity profiles on the performance prediction of a horizontal axis wind turbine in the atmospheric boundary layer is investigated. Firstly, the wall roughness in the analytical logarithmic description of the atmospheric boundary layer is varied to obtain different velocity profiles. Subsequently, it is proposed to replace the analytical logarithmic description of the atmospheric boundary layer by the time‐averaged velocity data of a precursor large eddy simulation (LES) and to reconstruct the turbulence of the velocity fluctuations. The LES data are introduced as inflow condition through a LES‐RANS interface in a one‐way coupling approach. Three different methods to reconstruct URANS turbulence values out of the velocity fluctuations are investigated. It is shown that the reconstruction method has an impact on the development of the velocity profile, turbulent kinetic energy, and the turbulent dissipation during the transport through the URANS domain. The different inflow data, which the horizontal axis wind turbine experiences, are responsible for changes in the overall rotor thrust (up to 2.7%) and rotor torque (up to 2.4%). Conversely, the induction factors and effective angles of attack hardly change and can well be compared with a blade element momentum method. Finally, the results of both approaches to prescribe the atmospheric boundary layer are compared. The thrust and power coefficients, and wake recovery are close to each other. Simulations are carried out on an industrial 900 kW wind turbine with the incompressible URANS solver THETA.
The Metabolism of Spanish Agriculture
Authors: González de Molina Manuel , Soto Fernández David , Guzmán Casado Gloria , Infante-Amate Juan , Aguilera Fernández Eduardo , Vila Traver Jaime , García Ruiz Roberto
Published: November 2019

In this chapter, the structure, functioning, and dynamics of the Spanish Agrarian Metabolism within the broader context of the whole Spanish economy are characterized. Biomass demand and domestic consumption, and the extent of which the agrarian sector and foreign trade fulfilled that demand are the cores of this chapter, as there are the main drivers in the features of the Spanish Agrarian Metabolisms. Transformation consisted of a greater appropriation of biomass for human use by: i) transferring extraction efforts from other ecosystems to cropland, ii) boosting the translocating the photosynthetic products to the harvestable and traded parts, and iii) shifting the orientation of the production from human to animal consumption allowing the noticeable change in diet. These changes have required the use of large amounts of external inputs driven by fossil fuels consumption and have reduced the magnitude and the number of physical–biological cycles at many spatial scales. Production limitations proper to organic-based societies have been apparently overcome, boosting the Spanish population growth and for increasing levels of consumption. These transformations have been possible at the cost of a deterioration of the fund elements not only of Spanish agroecosystems but also of third countries, reducing currently and at the medium and long term the capacity for reproduction of fund elements which might threaders the right to food sovereignty of the future generations.