bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimization of G‐Quadruplex Ligands through a SAR Study Combining Parallel Synthesis and Screening of Cationic Bis(acylhydrazones)
Authors: Reznichenko Oksana , Leclercq Denis , Franco Pinto Jaime , Mouawad Liliane , Gabelica Valérie , Granzhan Anton 
Published: October 2022

AbstractG‐quadruplexes (G4s), secondary structures adopted by guanine‐rich DNA and RNA sequences, are implicated in numerous biological processes and have been suggested as potential drug targets. Accordingly, there is an increasing interest in developing high‐throughput methods that allow the generation of congeneric series of G4‐targeting molecules (“ligands”) and investigating their interactions with the targets. We have developed an operationally simple method of parallel synthesis to generate “ready‐to‐screen” libraries of cationic acylhydrazones, a motif that we have previously identified as a promising scaffold for potent, biologically active G4 ligands. Combined with well‐established screening techniques, such as fluorescence melting, this method enables the rapid synthesis and screening of combinatorial libraries of potential G4 ligands. Following this protocol, we synthesized a combinatorial library of 90 bis(acylhydrazones) and screened it against five different nucleic acid structures. This way, we were able to analyze the structure–activity relationships within this series of G4 ligands, and identified three novel promising ligands whose interactions with G4‐DNAs of different topologies were studied in detail by a combination of several biophysical techniques, including native mass spectrometry, and molecular modeling.
Tetra(peri‐naphthylene)anthracene: A Near‐IR Fluorophore with Four‐Stage Amphoteric Redox Properties
Authors: Frisch Sabine , Neiß Christian , Lindenthal Sebastian , Zorn Nicolas F. , Rominger Frank , Görling Andreas , Zaumseil Jana , Kivala Milan 
Published: October 2022

AbstractA novel, benign synthetic strategy towards soluble tetra(peri‐naphthylene)anthracene (TPNA) decorated with triisopropylsilylethynyl substituents has been established. The compound is perfectly stable under ambient conditions in air and features intense and strongly bathochromically shifted UV/vis absorption and emission bands reaching to near‐IR region beyond 900 nm. Cyclic voltammetry measurements revealed four facilitated reversible redox events comprising two oxidations and two reductions. These remarkable experimental findings were corroborated by theoretical studies to identify the TPNA platform a particularly useful candidate for the development of functional near‐IR fluorophores upon appropriate functionalization.
Aufreinigung von Nano‐ und Submikronpartikeln durch präparative Gelelektrophorese
Authors: Barasinski Matthäus , Garnweitner Georg 
Published: October 2022

AbstractDie präparative Gelelektrophorese ermöglicht die Auftrennung von Nano‐ und Submikronpartikeln auf Basis ihrer unterschiedlichen elektrophoretischen Mobilität. Es wird gezeigt, dass eine Trennung der Partikel nicht nur nach der Partikelgröße, sondern auch nach Oberflächenladung bzw. Oberflächenchemie und Morphologie möglich ist. Während diese Methode analog zum Einsatz in der Biotechnologie bislang auf kleine Mengen beschränkt ist, werden Möglichkeiten für eine Steigerung des Partikeldurchsatzes sowie die kontinuierliche Trennung aufgezeigt.
Beginner's Guide to Raman Spectroelectrochemistry for Electrocatalysis Study
Authors: Zheng Weiran 
Published: October 2022

AbstractThe need for continuous observation of electrocatalytic processes under operating conditions has promoted the popularity of in situ techniques coupled with electrochemical tests. In situ Raman spectrometer coupled with electrochemistry (or Raman spectroelectrochemistry) is a powerful tool to provide real‐time structural information related to the dynamic electrolyte/electrode interface. To make it more accessible among the electrocatalysis community, we provide an essential experimental guideline of in situ Raman spectroelectrochemistry to beginners. After the necessary background of the technical principle and primary applications, we focus on the experimental considerations, from electrode preparation, cell design, and laser parameters to the electrochemical sequence and data process. The recent efforts to make this technique more affordable are also highlighted. We hope this review can help beginners to understand and use Raman spectroelectrochemistry.
Low‐Temperature Thermal Formation of the Cyclic Methylphosphonic Acid Trimer [c‐(CH3PO2)3]
Authors: Zhang Chaojiang , Turner Andrew M. , Wang Jia , Marks Joshua H. , Fortenberry Ryan C. , Kaiser Ralf I. 
Published: October 2022

AbstractWe report the formation of the cyclic methylphosphonic acid trimer [c‐(CH3PO2)3] through condensation reactions during thermal processing of low‐temperature methylphosphonic acid samples exploiting photoionization reflectron time‐of‐flight mass spectrometry (PI−ReTOF−MS) along with electronic structure calculations. Cyclic methylphosphonic acid trimers are formed in the solid state and detected together with its protonated species in the gas phase upon single photon ionization. Our studies provide an understanding of the preparation of phosphorus‐bearing potentially prebiotic molecules and the fundamental knowledge of low‐temperature phosphorus chemistry in extraterrestrial environments.
Cochlear hair cell innervation is dependent on a modulatory function of Semaphorin‐3A
Authors: Cantu‐Guerra Homero L. , Papazian Michael R. , Gorsky Anna L. , Alekos Nathalie S. , Caccavano Adam , Karagulyan Nare , Neef Jakob , Vicini Stefano , Moser Tobias , Coate Thomas M. 
Published: October 2022

AbstractBackgroundProper connectivity between type I spiral ganglion neurons (SGNs) and inner hair cells (IHCs) in the cochlea is necessary for conveying sound information to the brain in mammals. Previous studies have shown that type I SGNs are heterogeneous in form, function and synaptic location on IHCs, but factors controlling their patterns of connectivity are not well understood.ResultsDuring development, cochlear supporting cells and SGNs express Semaphorin‐3A (SEMA3A), a known axon guidance factor. Mice homozygous for a point mutation that attenuates normal SEMA3A repulsive activity (Sema3aK108N) show cochleae with grossly normal patterns of IHC innervation. However, genetic sparse labeling and three‐dimensional reconstructions of individual SGNs show that cochleae from Sema3aK108N mice lacked the normal synaptic distribution of type I SGNs. Additionally, Sema3aK108N cochleae show a disrupted distribution of GLUA2 postsynaptic patches around the IHCs. The addition of SEMA3A‐Fc to postnatal cochleae led to increases in SGN branching, similar to the effects of inhibiting glutamate receptors. Ca2+ imaging studies show that SEMA3A‐Fc decreases SGN activity.ConclusionsContrary to the canonical view of SEMA3A as a guidance ligand, our results suggest SEMA3A may regulate SGN excitability in the cochlea, which may influence the morphology and synaptic arrangement of type I SGNs.
How environmental regulation can drive innovation: Lessons learned from a systematic review
Authors: Clausen Lauge Peter Westergaard , Nielsen Maria Bille , Oturai Nikoline Bang , Syberg Kristian , Hansen Steffen Foss 
Published: October 2022

AbstractRegulation is often seen as a barrier to innovation. However, if done properly, it can actually serve as a driver of innovation. To understand how environmental regulation can be designed to stimulate innovation, we scrutinise the scientific literature related to regulation, innovation and the environment. Fifty one carefully selected studies are examined with regard to their scope, results and geographical affiliation, and their findings were distilled into ten lessons on how to design environmental regulation to stimulate innovation. Subsequently, we discuss the validity and implications of the lessons. We find that the lessons are overarching concepts of principal nature that are applicable for most regulatory settings. We also find that recent EU regulations on plastics, nanomaterials and waste support many of the lessons learned, while some are completely neglected. The lessons offer important guidance and can be seen as a checklist of what regulators must consider when designing new regulation.
Pressures do not equal volumes: implications for heart failure management in patients with CardioMEMS
Authors: Khan Muhammad Shahzeb , Khouri Michel G. , Gomez Leilani , Fudim Marat 
Published: October 2022

AbstractPulmonary arterial pressures are often used as surrogates for intravascular blood volume. However, the relationship between pressure and volume remains controversial. To contextualize and provide concrete examples and impact on clinical management, we report two cases of heart failure (one in heart failure with reduced ejection fraction and one in heart failure with preserved ejection fraction) where pressure‐based measurements did not accurately represent the intravascular status and affected clinical management.
Latent Carbene: Diaminomethylation of Thiophenes
Authors: Koidan Georgyi , Hurieva Anastasiya , Zahorulko Serhii , Zadorozhny Alexander , Lysenko Viacheslav , Shvydenko Tetiana , Rusanov Eduard B. , Kostyuk Aleksandr 
Published: October 2022

AbstractThe reaction of silylformamidine with various halo‐ and ethoxycarbonyl substituted thiophenes was studied. It proceeded via C−H bond insertion of the nucleophilic diaminocarbene that exists in an equilibrium with silylformamidine affording aminals. The reaction proceeded more readily at the 2(5)‐position compared to the 3(4) one. The number of halogens at the thiophenes markedly influences the reaction. The more halogens, the higher the reaction rate. Even one electron acceptor group at the thiophene ring is enough to promote the reaction. As a rule, the reaction does not require solvents or catalysts. Hydrolyses of the aminals provides a novel convenient approach to substituted thiophene aldehydes.
Total Synthesis of Calcaripeptide C
Authors: Patil Shashikant , Mali Maruti , Ghosh Subhash 
Published: October 2022

AbstractTotal synthesis of marine cyclodepsipeptide calcaripeptide C, isolated from Calcarisporium sp. Strain KF525 is reported. In the present strategy the macrocycle was constructed through ring‐closing metathesis reaction which makes the synthesis more convergent.
An illustration of model agnostic explainability methods applied to environmental data
Authors: Wikle Christopher K. , Datta Abhirup , Hari Bhava Vyasa , Boone Edward L. , Sahoo Indranil , Kavila Indulekha , Castruccio Stefano , Simmons Susan J. , Burr Wesley S. , Chang Won 
Published: October 2022

AbstractHistorically, two primary criticisms statisticians have of machine learning and deep neural models is their lack of uncertainty quantification and the inability to do inference (i.e., to explain what inputs are important). Explainable AI has developed in the last few years as a sub‐discipline of computer science and machine learning to mitigate these concerns (as well as concerns of fairness and transparency in deep modeling). In this article, our focus is on explaining which inputs are important in models for predicting environmental data. In particular, we focus on three general methods for explainability that are model agnostic and thus applicable across a breadth of models without internal explainability: “feature shuffling”, “interpretable local surrogates”, and “occlusion analysis”. We describe particular implementations of each of these and illustrate their use with a variety of models, all applied to the problem of long‐lead forecasting monthly soil moisture in the North American corn belt given sea surface temperature anomalies in the Pacific Ocean.
A cross‐sectional study on food safety knowledge and practices among food handlers in tertiary and second circle institutions in Ho municipality, Ghana
Authors: Madilo Felix Kwashie , Letsyo Emmanuel , Klutse Comfort Mawuse 
Published: October 2022

AbstractIn recent years, incidences of food poisoning have been reported in some schools across the country. However, little attention has been paid to the hygiene practices of food vendors in the schools. This study, therefore, investigates the food safety knowledge and practices of food vendors catering for tertiary and second cycle students in the Ho municipality. The piloted and validated questionnaire used to sample 608 respondents revealed that the majority of the respondents sampled were female (76.0%), between the ages of 26 and 40 (51%), married (47.4%), and have tertiary or senior high school certificate (60.7%). They have been in business for not more than 2 years (36.2%) and had neither food safety (62.3%) nor good manufacturing practice (81.9%) training. However, they have sufficient knowledge in food safety regarding purchasing, storage, cooking and reheating, and personal hygiene, but exhibited poor knowledge and practice of food temperature control protocols. Both Kendall's tau‐b coefficient correlation and linear regression model revealed a significant positive correlation between food safety knowledge and practices of the vendors. Nevertheless, regular training and monitoring are necessary to enable the vendors to fully implement the food temperature control protocols, which is one of the major causes of food poisoning in the country.
Observing cognitive processes in time through functional MRI model comparison
Authors: Marxen Michael , Graff Johanna E. , Riedel Philipp , Smolka Michael N. 
Published: October 2022

AbstractThe temporal specificity of functional magnetic resonance imaging (fMRI) is limited by a sluggish and locally variable hemodynamic response trailing the neural activity by seconds. Here, we demonstrate for an attention capture paradigm that it is, never the less, possible to extract information about the relative timing of regional brain activity during cognitive processes on the scale of 100 ms by comparing alternative signal models representing early versus late activation. We demonstrate that model selection is not driven by confounding regional differences in hemodynamic delay. We show, including replication, that the activity in the dorsal anterior insula is an early signal predictive of behavioral performance, while amygdala and ventral anterior insula signals are not. This specific finding provides new insights into how the brain assigns salience to stimuli and emphasizes the role of the dorsal anterior insula in this context. The general analytic approach, named “Cognitive Timing through Model Comparison” (CTMC), offers an exciting and novel method to identify functional brain subunits and their causal interactions.
Health literacy status of pregnant women and women with young children in Tasmania
Authors: Melwani Satish , Cleland Verity , Patterson Kira , Nash Rosie 
Published: October 2022

AbstractIssue AddressedThe literature provides evidence that maternal health is strongly linked with noncommunicable diseases (NCDs) and their associated risk factors. Enabling women with the asset of health literacy may help to reduce the intergenerational impact of NCDs. However, little is known about the health literacy of pregnant women and women with young children in Tasmania and globally. This study aimed to identify the health literacy status of pregnant women and women with young children (0‐8 years) living in Tasmania and describe their health literacy status according to their demographic characteristics.MethodsAn online cross‐sectional survey was undertaken. The survey included demographic questions and a health literacy questionnaire (HLQ). The description of demographic differences across the HLQ scales focused on effect sizes (ES) for standardised differences in mean health literacy scores. The differences found to be statistically significant at P < 0.05 were also included.Results194 participants completed the survey with a mean age of 35.3 years. 73.2% were married, 16.5% were pregnant, 93% had one or more children and 81.5% were university educated. For the first five HLQ scales (score range 1‐4), the lowest overall score was seen for the scale “Actively managing my health” (mean = 2.96; SD = 0.54). For the last four scales (score range 1‐5), the lowest overall score was seen for the scale “Navigating the health care system” (mean = 3.75, SD = 0.67). Nonpregnant women, women with children, women with chronic health conditions and nonmarried women experienced more health literacy challenges.ConclusionWomen in our study showed various strengths and challenges with mean scores varying across the nine HLQ scales. Understanding the health literacy needs of women will enable health services to co‐design solutions and interventions capable of responding to the evolving health needs of pregnant women and women with young children. This approach will ensure that codesigned solutions can engage the end‐user in healthy lifestyle practices and the solutions are sustainable.So What?We must shift away from a “one size fits all” approach to tailor services to respond to the differing health literacy needs of pregnant women and women with young children to support healthy lifestyle practices and reduce the NCD burden.
Death or survival, which you measure may affect conclusions: A methodological study
Authors: Shannin Jake , Brumback Babette A. 
Published: October 2022

AbstractBackground and AimsConsidering the opposite outcome—for example, survival instead of death—may affect conclusions about which subpopulation benefits more from a treatment or suffers more from an exposure.MethodsFor case studies on death following COVID‐19 and bankruptcy following melanoma, we compute and interpret the relative risk, odds ratio, and risk difference for different age groups. Since there is no established effect measure or outcome for either study, we redo these analyses for survival and solvency.ResultsIn a case study on COVID‐19 that ignores confounding, the relative risk of death suggested that 40–49‐year‐old Mexicans with COVID‐19 suffered more from their unprepared healthcare system, using Italy's system as a baseline, than their 60–69‐year‐old counterparts. The relative risk of survival and the risk difference suggested the opposite conclusion. A similar phenomenon occurred in a case study on bankruptcy following melanoma treatment.ConclusionTo increase transparency around this paradox, researchers reporting one outcome should note if considering the opposite outcome would yield different conclusions. When possible, researchers should also report or estimate underlying risks alongside effect measures.
Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First‐Principles Study
Authors: Naskar Sumit , Saghatchi Aida , Mujica Vladimiro , Herrmann Carmen 
Published: October 2022

AbstractElectrons ransported through a chiral molecule become spin−polarized; this phenomenon is known as chiral induced spin selectivity (CISS). It has implications for spintronics, for electrochemical and enantioselective reactions, and for electron transfer in biological systems. The CISS‐induced spin polarization in simulations and in experiment differs by orders of magnitude, and the detailed underlying mechanism is still an open question. Structure−property relationships can help elucidate this question. For this purpose, the effect of helix pitch is studied for a model helix of 20 carbon atoms for two quantities which have been found to correlate in some experiments: spin‐polarization in transmitted electrons and electronic circular dichroism (ECD). We find that even though the chirality of these model helices goes down with increased pitch, ECD and CISS go up, along with ultraviolet−visible (UV/Vis) spectra and magnetic and electric transition dipole moments. Orbital contributions to the most intense UV/Vis transition do not show a consistent qualitative picture. Tentatively, we can assign the increase in these properties to an increase of the electric polarizability with spatial extension of these helices by changing pitch.
Thermal performance of the electron transport system Complex III in seven Alabama fishes
Authors: Horne Lindsay M. , DeVries Dennis R. , Wright Russell , Irwin Elise , Staton Benjamin A. , Abdelrahman Hisham A. , Stoeckel James A. 
Published: October 2022

AbstractManagement of fish populations for conservation in thermally variable systems requires an understanding of the fish's underlying physiology and responses to thermal stress. Physiological research at the organismal level provides information on the overall effects of stressors such as extreme temperature fluctuations. While experiments with whole organisms provide information as to the overall effects of temperature fluctuations, biochemical assays of thermal stress provide direct results of exposure that are both sensitive and specific. Electron transport system (ETS; Complex III) assays quantify a rate‐limiting step of respiratory enzymes. Parameters that can be estimated via this approach include optimum thermal temperature (Topt) and optimal breadth of thermal performance (Tbreadth), which can both be related to organismal‐level temperature thresholds. We exposed enzymes of seven fish species (native fish chosen to represent a typical community in Alabama streams) to temperatures in the range 11–44°C. The resultant enzymatic thermal performance curves showed that Topt, the lower temperature for enzyme optimal thermal performance (Tlow), the upper temperature for enzyme optimal thermal performance (Tup), and Tbreadth differed among species. Relationships between enzymatic activity and temperature for all fish followed a pattern of steadily increasing enzyme activity to Topt before gradually decreasing with increasing temperature. A comparison of our enzyme optimum and upper‐temperature limit results versus published critical thermal maxima values supports that ETS Complex III assays may be useful for assessing organismal‐level thermal tolerance.
A hydrologic perspective of major U.S. droughts
Authors: McCabe Gregory J. , Wolock David M. , Lombard Melissa , Dudley Robert W. , Hammond John C. , Hecht Jory S. , Hodgkins Glenn A. , Olson Carolyn , Sando Roy , Simeone Caelan , Wieczorek Mike 
Published: October 2022

AbstractDrought is a recurring natural hazard that has substantial human and environmental impacts. Given continued global warming and associated climate change, there is concern that droughts could become more severe and longer lasting. To better monitor and understand drought development and persistence, it is helpful to understand the development and climatic drivers of past droughts. In this study we use monthly runoff percentiles to identify five major drought events in the conterminous United States (CONUS) from 1901 through 2020. For each drought event we examined spatial patterns of departures of mean monthly precipitation, temperature, soil moisture storage, and runoff for 2,107 hydrologic units (HUs) across the CONUS. Results indicated that precipitation deficits have been the primary driver of past major‐drought events and temperature a secondary driver, even of the most recent drought event (September 1999 through September 2015) when positive temperature anomalies occurred over most of the CONUS. Additionally, negative soil moisture storage departures were more negative than runoff departures during the five drought events we examined, which emphasizes the importance of measuring both runoff and soil moisture to monitor drought conditions. We also examined the use of statistical persistence to develop short‐term (i.e., 1 month) forecasts of runoff drought conditions in the CONUS by developing autoregressive integrated moving average (ARIMA) models for each HU. Results indicated that persistence can be used to predict short‐term changes in the spatial pattern of drought and the areal extent of drought, but that predictions of runoff magnitude for any particular site are often poor.