bluuebunny/crossref_metadata_2025 huggingface dataset:
Iron Promoted Ring Opening and Ring Closing Cascade (ROCC) Reaction of Ortho‐Carboxy‐Isoxazoles Leading to Isoindolinone Derivatives
Authors: Gudipati Ramakrishna , Jayaram Vankudoth , Raghavulu Karri , Bhoot Dinesh , Basavaiah Keloth , Yennam Satyanarayana , Behera Manoranjan
Published: August 2021

An efficient and convenient route for the synthesis of various functionalized 3‐alkylidene isoindolin‐1‐ones is presented. The synthesis involves the ring opening and ring closing cascade (ROCC) reaction of ortho‐carboxy‐isoxazole using Fe/NH4Cl. This is the first report for the synthesis of 3‐alkylidene isoindolin‐1‐one using Fe/NH4Cl.
Synthesis and Properties of Oligonucleotides Containing 2′‐O,4′‐C‐Ethylene‐Bridged 5‐Methyluridine with Exocyclic Methylene and Methyl Groups in the Bridge
Authors: Ito Yuta , Nishida Kodai , Tsutsui Norika , Fuchi Yasufumi , Hari Yoshiyuki
Published: August 2021

Novel 2′‐O,4′‐C‐ethylene‐bridged nucleic acid (ENA) analogs with exocyclic methylene and (R)‐methyl groups at the 6′‐position were synthesized. The obtained 6′‐methylene‐ENA and 6′R‐Me‐ENA were incorporated into oligonucleotides, and their properties were compared with those of the corresponding natural, ENA‐, and 6′S‐Me‐ENA‐modified oligonucleotides. The duplex‐stabilizing ability of 6′‐methylene‐ENA and 6′R‐Me‐ENA with single‐stranded RNA (ssRNA) was similar to that of ENA and 6′S‐Me‐ENA under both dilute and molecular crowding conditions. On the other hand, oligonucleotides containing 6′‐methylene‐ENA and 6′R‐Me‐ENA formed stable triplexes with double‐stranded DNA (dsDNA) in comparison with those containing 6′S‐Me‐ENA. Their thermodynamic properties were also calculated to explore the influence of the substituents introduced at the 6′‐position of ENA. Moreover, oligonucleotides with ENA analogs exhibited excellent resistance against nucleases. These results suggest that 6′‐methylene‐ENA and 6′R‐Me‐ENA are promising candidates for targeting ssRNA and dsDNA.
Optimization of bioprocesses with Brewers’ spent grain and Cellulomonas uda
Authors: Akermann Alexander , Weiermüller Jens , Chodorski Jonas Nicolai , Nestriepke Malte Jakob , Baclig Maria Teresa , Ulber Roland
Published: August 2021

Brewers’ spent grain (BSG) is a low‐value by‐product of the brewing process, which is produced in large quantities every year. In this study, the lignocellulosic feedstock (solid BSG) was used to optimize fermentations with Cellulomonas uda. Under aerobic conditions, maximum cellulase activities of 0.98 nkat∙mL−1, maximum xylanase activities of 5.00 nkat∙mL−1 and cell yields of 0.22 gCells∙gBSG−1 were achieved. Under anaerobic conditions, enzyme activities and cell yields were lower, but valuable liquid products (organic acids, ethanol) were produced with a yield of 0.41 gProd∙gBSG−1. The growth phase of the organisms was monitored by measuring extracellular concentrations of two fluorophores pyridoxin (aerobic) and tryptophan (anaerobic) and by cell count. By combining reductive with anaerobic conditions, the ratio of ethanol to acetate was increased from 1.08 to 1.59 molEtOH∙molAc−1. This ratio was further improved to 9.2 molEtOH∙molAc−1 by lowering the pH from 7.4 to 5.0 without decreasing the final ethanol concentration. A fermentation in a bioreactor with 15 w% BSG instead of 5 w% BSG quadrupled the acetate concentration, whilst ethanol was removed by gas stripping. This study provides various ideas for optimizing and monitoring fermentations with solid substrates, which can support feasibility and incorporation into holistic biorefining approaches in the future.
The New Material Battery Based on Mg/C‐π
Authors: Siburian Rikson , Paiman Suriati , Hutagalung Fajar , Ali Ab Malik Marwan , Simatupang Lisnawaty , Simanjuntak Crystina
Published: August 2021

Herein, the effect of the size of Mg clusters on graphene nano sheets (GNS) and N‐GNS (C‐π) is investigated. The dependence of the electric conductivities of C‐π on the electrolytes was also explored. This work aims to clarify the size effect of Mg clusters on Mg/C‐π and to study the effect of addition of electrolytes to C‐π materials on their electrical conductivities and chemical interaction between Mg on GNS and N‐GNS, respectively. GNS and N‐GNS are synthesized by modified Hummers and N‐dopant method at room temperature, respectively. Characterization of each material is carried out using X‐ray diffraction (XRD), scanning electron microscope–energy dispersive X‐ray (SEM–EDX), and multimeter. The results show that the Mg cluster are well deposited on GNS and N‐GNS and the addition of Mg metal and electrolyte materials can increase the electrical conductivities of Mg/GNS (69.9301 μS cm−1) and Mg/N‐GNS (96.1538 μS cm−1), comparing to graphite (26.7 μS cm−1) and anode of commercial battery (26.0 μS cm−1). The addition of electrolyte can also increase the reduction power of Mg metal particles and the electron mobility of Mg/GNS and Mg/N‐GNS materials. Interestingly, the electrolyte could reduce the size of Mg clusters and modulate the mobility of electrons. Data conclude that Mg/GNS and Mg/N‐GNS can be produced into battery electrodes with better electrical conductivity.
A dynamic riparian forest structure model for predicting large wood inputs to meandering rivers
Authors: Stella John C. , Kui Li , Golet Gregory H. , Poulsen Frank
Published: August 2021

Fluvial processes strongly influence riparian forests through rapid and predictable shifts in dominant species, tree density and size that occur in the decades following large floods. Modelling riparian forest characteristics based on the age and evolution of floodplains is useful in predicting ecosystem functions that depend on the size and density of trees, including large wood delivered to river channels, forest biomass and habitat quality. We developed a dynamic model of riparian forest structure that predicts changes in tree size and density using floodplain age derived from air photos and historical maps. Using field data and a riparian forest chronosequence for the 160‐km middle reach of the Sacramento River (California, USA), we fit Weibull diameter distributions with time‐varying parameters to the empirical data. Species were stratified into early and late successional groups, each with time‐varying functions of tree density and diameter distributions. From these, we modelled how the number and size of trees in a stand changed throughout forest succession, and evaluated the goodness‐of‐fit of model predictions.

Model outputs for the early successional group, composed primarily of cottonwoods and willows, accounted for most of the stand basal area and large trees >10 cm DBH for the first 50 years. Post‐pioneer species with slower growth had initially low densities that increased slowly from the time of floodplain creation. Within the first 100 years, early successional trees contributed the most large wood that could influence fluvial processes, carbon storage, and instream habitat. We applied the model to evaluate the potential large wood inputs to the middle Sacramento River under a range of historical bank migration rates. Going forward, this modelling approach can be used to predict how riparian forest structure and other ecosystem benefits such as carbon sequestration and habitat quality respond to different river management and restoration actions.
Tectonic framework of the high‐pressure metamorphic rocks of the Nagaland Ophiolite Complex, North‐east India, and its geodynamic significance: A review
Authors: Bhowmik Santanu Kumar , Ao Aliba , Rajkakati Mayashri
Published: August 2021

In this study, we made a review of the published metamorphic and geochronological data of an array of high‐pressure metamorphic rocks from the Nagaland Ophiolite Complex, North‐east India, and present them in the tectonic framework of two temporally separate subduction systems within the eastern arm of the Neo‐Tethys. The metamorphic rocks are studied in terms of three structural units. The structurally lowermost Mokie–Satuza–Thewati (MST) unit shows a metamorphic zonation from greenschist through pumpellyite–diopside (TMax ~ 335°C at ~6 kbar) to lawsonite blueschist (TMax ~ 340°C at ~11.5 kbar) to epidote eclogite (TMax ~ 550–660°C at ~24 kbar in Mokie to TMax ~ 630°C at ~26–28 kbar in Thewati localities) facies structurally upward. Both the blueschists and eclogites record a clockwise (CW) P–T path of evolution. We relate the low apparent thermal gradient at the metamorphic peak (7–9°C/km), the steep dP/dT slope of the metamorphic field gradient, the general CW metamorphic P–T paths, and the published U–Pb zircon dates in the eclogites (between ca. 205 and ca. 172 Ma) and radiolarian biostratigraphy data in the MST metamorphic sequence with the development of a Late Triassic to Middle Jurassic‐aged cold mature stage of an intra‐oceanic subduction system within the Neo‐Tethys. This is considered to be one of the oldest in the Yarlung–Tsangpo Suture Zone. The metamorphosed uppermost part of the structurally intermediate unit, named the Moya–Salumi (MS) sequence, consists of a structurally upper hornblende‐eclogite (Hbl‐EC) to epidote amphibolite facies subunit and a lower epidote blueschist (EBS) facies subunit. The eclogite subunit is polyphase metamorphosed (Hbl‐EC facies M1 with TMax ~ 625°C at ~13.8 kbar and garnetiferous EBS facies M2 with TMax ~ 540°C at ~14.4 kbar) with both the events recording counterclockwise P–T paths. The monocyclic EBS facies subunit, on the other hand, has a memory of the M2 cycle of metamorphism only. We relate this combined M1–M2 cycles of metamorphism in the MS sequence to a second oceanic subduction beneath the continental Naga Metamorphics, the latter constituting the structurally uppermost unit. The metamorphic pulses together reflect progressive cooling of the second subduction channel from an initially warm stage during subduction infancy to a later cold mature stage of subduction. The different metamorphic rocks in the MST and MS units reveal architectures of two temporally separate accretionary complexes. Their present occurrence as a tectonic collage is likely to be the product of the Eocene collision of the Indian and the Myanmar plates.
Adjunct Fenofibrate Up‐regulates Bile Acid Glucuronidation and Improves Treatment Response For Patients With Cholestasis
Authors: Gallucci Gina M. , Trottier Jocelyn , Hemme Christopher , Assis David N. , Boyer James L. , Barbier Olivier , Ghonem Nisanne S.
Published: August 2021

Accumulation of cytotoxic bile acids (BAs) during cholestasis can result in liver failure. Glucuronidation, a phase II metabolism pathway responsible for BA detoxification, is regulated by peroxisome proliferator–activated receptor alpha (PPARα). This study investigates the efficacy of adjunct fenofibrate therapy to up‐regulate BA‐glucuronidation and reduce serum BA toxicity during cholestasis. Adult patients with primary biliary cholangitis (PBC, n = 32) and primary sclerosing cholangitis (PSC, n = 23), who experienced an incomplete response while receiving ursodiol monotherapy (13‐15 mg/kg/day), defined as serum alkaline phosphatase (ALP) ≥ 1.5 times the upper limit of normal, received additional fenofibrate (145‐160 mg/day) as standard of care. Serum BA and BA‐glucuronide concentrations were measured by liquid chromatography–mass spectrometry. Combination therapy with fenofibrate significantly decreased elevated serum ALP (−76%, P < 0.001), aspartate transaminase, alanine aminotransferase, bilirubin, total serum BAs (−54%), and increased serum BA‐glucuronides (+2.1‐fold, P < 0.01) versus ursodiol monotherapy. The major serum BA‐glucuronides that were favorably altered following adjunct fenofibrate include hyodeoxycholic acid–6G (+3.7‐fold, P < 0.01), hyocholic acid–6G (+2.6‐fold, P < 0.05), chenodeoxycholic acid (CDCA)–3G (−36%), and lithocholic acid (LCA)–3G (−42%) versus ursodiol monotherapy. Fenofibrate also up‐regulated the expression of uridine 5′‐diphospho‐glucuronosyltransferases and multidrug resistance–associated protein 3 messenger RNA in primary human hepatocytes. Pearson’s correlation coefficients identified strong associations between serum ALP and metabolic ratios of CDCA‐3G (r2 = 0.62, P < 0.0001), deoxycholic acid (DCA)‐3G (r2 = 0.48, P < 0.0001), and LCA‐3G (r2 = 0.40, P < 0.001), in ursodiol monotherapy versus control. Receiver operating characteristic analysis identified serum BA‐glucuronides as measures of response to therapy. Conclusion: Fenofibrate favorably alters major serum BA‐glucuronides, which correlate with reduced serum ALP levels and improved outcomes. A PPARα‐mediated anti‐cholestatic mechanism is involved in detoxifying serum BAs in patients with PBC and PSC who have an incomplete response on ursodiol monotherapy and receive adjunct fenofibrate. Serum BA‐glucuronides may serve as a noninvasive measure of treatment response in PBC and PSC.
Thermal analysis of nanofluid saturated in a semicircular hot enclosure cooled by a rotating half‐immersed active circular cylinder subject to a convective condition
Authors: Swdi Farah S. , Jabbar Mohammed Y.
Published: August 2021

In this study, the natural and mixed convections were numerically investigated using semicircular enclosures heated by an isotherm‐heat flux along a semicircular enclosure wall. The concentric conductive rotating cylinder was designed with a semicircular enclosure. The lower half‐cylindrical wall was immersed in nanofluid (Cu–water) that filled the enclosure, whereas the upper half‐cylindrical wall was subjected to ambient convection. The horizontal walls were thermally insulated. The Galerkin finite element process was used for the dimensionless governing equations of velocity and temperature and then modeled by COMSOL 5.5. The parameters were represented in the following ranges: radial aspect ratios, 0.4 ≤ r/R ≤ 0.8; thermal conductivity ratio, 1 ≤ Kr ≤ 10; angular rotational velocity, 0 ≤ Ω ≤ 1000; ambient convection heat transfer coefficient, 5 ≤  ≤ 20; and nanofluid concentration, 0 ≤ φ ≤ 0.05. The Prandtl number (Pr) and Rayleigh number (Ra) were taken as constants at Pr = 6.2 and Ra = 105. Results showed that the convection influence was prominent when the angular rotational velocity was increased, whereas the influence was minimal when the aspect ratio was increased. An inverse relation was found between heating and cooling thermal penetration depths with respect to angular rotational velocity for the thermal conductivity ratio and all aspect ratios. Our numerical work was compared with past research for validation. Findings indicate a strong agreement between the findings of the current research and those in the past studies.
microRNAs in human brucellosis: A promising therapeutic approach and biomarker for diagnosis and treatment
Authors: Kazemi Sima , Mirzaei Rasoul , Sholeh Mohammad , Karampoor Sajad , Keramat Fariba , Saidijam Massoud , Alikhani Mohammad Yousef
Published: August 2021

Introduction

Human brucellosis is a zoonotic bacterial disease with up to 500,000 new cases each year. The major evasion mechanisms from the host immune system by Brucella are restraint of complement pathway and Toll‐like receptors signaling pathways, interference with efficient antigen presentation to CD4‐positive T lymphocytes, selective subversion of autophagy pathways, inhibition of dendritic cell stimulation, inhibition of autophagolysosomal fusion, and macrophage apoptosis. Many molecular and cellular pathways contribute to brucellosis that microRNAs have a vital function in the immunopathogenesis of this disease. In this regard, these molecules apply for their roles by modulating various events like inflammatory reactions and immune defense. Recently, in the case of immunity to human brucellosis, it has been shown that microRNAs play an important role in immunity against these bacteria.

Methods and Results

In this study, we tried to review the immune defense and immunopathogenesis of Brucella infection and highlight the current knowledge of the microRNAs in infected cells by Brucella pathogens. The recent findings suggest that the regulation of microRNAs expression is impaired during brucellosis infection, which may contribute to disease progression or inhibition by modulating immune responses against this pathogen.

Conclusions

The interplay between miRNAs and Brucella pathogens and the underlying process required comprehensive examination to unravel the novel therapeutic or diagnostic approaches.
Headache and distress during pregnancy
Authors: Ozdemir Kevser , Sahin Sevil , Sevimli Guler Dondu , Unsal Alaattin
Published: August 2021

Objective

To determine the prevalence of headache, review variables believed to be associated, and assess distress levels in pregnant women.

Methods

This is a cross‐sectional study conducted on pregnant women who presented to a Training and Research Hospital in Sakarya, Turkey from June 1, 2020 to December 1, 2020. The study group consisted of 600 pregnant women who agreed to take part in the study. Chi‐squared test and logistic regression analysis were used to analyze the data. Statistical significance level was accepted as P value of 0.05 or less.

Results

The ages of pregnant women ranged from 19 to 44 years with a mean age of 29.01 ± 5.27 years. Prevalence of headache during pregnancy was found to be 55.7% (n = 334). The number of pregnant women at of distress was found to be 144 (24.0%). There was no difference between women with and without headache and between severity of headache and prevalence of distress (P > 0.05 for each).

Conclusion

Headache is an important health issue in pregnant women. There was no relationship between the presence and severity of headache and distress level.
Continued influence of misinformation in times of COVID‐19
Authors: van Huijstee Dian , Vermeulen Ivar , Kerkhof Peter , Droog Ellen
Published: August 2021

Health‐related misinformation, especially in times of a global health crisis, can have severe negative consequences on public health. In the current studies, we investigated the persuasive impact of COVID‐19‐related misinformation, and whether the valence of the misinformation and recipients' degree of overconfidence affect this impact. In two pre‐registered experimental studies, participants (N = 403; N = 437) were exposed to either a positive or a negative news article describing a fictional hospital's high COVID‐19 recovery/mortality rates. Half of the participants subsequently received a correction. Attitudes towards the hospital were measured before and after exposure. Results of both studies showed that, as expected, corrections reduced the persuasive impact of misinformation. But whereas some persuasive impact remained for corrected negative misinformation (a continued influence effect), it reversed for corrected positive information, causing people to have more negative attitudes towards the hospital than before exposure to any information (a backfire effect). These results corroborate prior suggestions that continued influence effects are asymmetric: negative misinformation is harder to neutralise than positive misinformation. Participants' overconfidence degrees did not have a moderating role in misinformation effects. Even though corrections decrease the persuasive impact of health‐related misinformation, continued influence remains for negative misinformation.
Functional analysis and treatment of aggression exhibited by cats toward humans during petting
Authors: Fritz Jennifer N. , Fletcher Victoria L. , Dyer Samantha P. , Carpenter Kristin A. , Skrbec Megan L. , Yankelevitz Rachelle L.
Published: August 2021

Human‐directed aggression is a common problem that can often result in rehoming or relinquishing the cat as well as injuries and infections for the human. Functional analyses (FAs) have been used to determine the cause of problem behavior by human and nonhuman animals, and treatments developed based on FA results have been proven effective. This study applied this methodology to assess and treat human‐directed aggression exhibited by 3 cats during petting. Results suggested that aggression during petting for all 3 cats was maintained by social‐negative reinforcement (escape from petting), and differential reinforcement of other behavior plus within‐session stimulus fading (escape contingent on the absence of aggression following a specified number of pets that systematically increased as aggression remained low) was effective in decreasing aggression for all 3 cats. All 3 cats were available for adoption through a rescue organization during the study, and all of the cats were adopted after completing treatment.
Evaluating the evolution of philosophy of practice over postgraduate year 1 residency training
Authors: Schweiss Sarah K. , Hager Keri D. , Moon Jean Y. , Lounsbery Jody L. , Pestka Deborah L.
Published: August 2021

Introduction

Philosophy of practice (PoP) serves as the foundation for any patient care practice. It is a set of professional values and beliefs that guides a practitioner's actions and decisions in practice. The objective of this study was to evaluate if and how postgraduate year 1 (PGY‐1) residency training changed pharmacy residents' PoP.

Methods

This was a qualitative comparative analysis of PGY‐1 residents' PoP at the start vs the end of residency. In July 2019, 23 incoming ambulatory care PGY‐1 residents at the University of Minnesota were asked to articulate their PoPs. In April 2020, the same cohort was asked to revisit their PoPs and make any necessary revisions. Baseline PoPs were coded inductively to create a standard codebook. The codebook was applied to final PoPs to assess any changes or new codes that emerged.

Results

Three new codes emerged in the final PoPs: improving health of the community, educating the future generation of pharmacists, and professional advocacy and service. One of the largest differences that occurred was the frequency of the code “interprofessional team collaboration,” with only five residents including this in their baseline PoP compared with 16 in the final PoPs.

Conclusion

After 1 year of residency training, concepts such as interprofessional collaboration became more prevalent in residents' PoPs suggesting this may be a concept residents understand and appreciate more during residency. Additionally, the emergence of new codes, such as professional advocacy and service, may also reflect the professional identity development that occurs during residency.
The impact of differential lignin S/G ratios on mutagenicity and chicken embryonic toxicity
Authors: Zhang Xinwen , Levia Delphis F. , Ebikade Elvis Osamudiamhen , Chang Jeffrey , Vlachos Dionisios G. , Wu Changqing
Published: August 2021

Lignin and lignin‐based materials have received considerable attention in various fields due to their promise as sustainable feedstocks. Guaiacol (G) and syringol (S) are two primary monolignols that occur in different ratios for different plant species. As methoxyphenols, G and S have been targeted as atmospheric pollutants and their acute toxicity examined. However, there is a rare understanding of the toxicological properties on other endpoints and mixture effects of these monolignols. To fill this knowledge gap, our study investigated the impact of different S/G ratios (0.5, 1, and 2) and three lignin depolymerization samples from poplar, pine, and miscanthus species on mutagenicity and developmental toxicity. A multitiered method consisted of in silico simulation, in vitro Ames test, and in vivo chicken embryonic assay was employed. In the Ames test, syringol showed a sign of mutagenicity, whereas guaiacol did not, which agreed with the T.E.S.T. simulation. For three S and G mixture and lignin monomers, mutagenic activity was related to the proportion of syringol. In addition, both S and G showed developmental toxicity in the chicken embryonic assay and T.E.S.T. simulation, and guaiacol had a severe effect on lipid peroxidation. A similar trend and comparable developmental toxicity levels were detected for S and G mixtures and the three lignin depolymerized monomers. This study provides data and insights on the differential toxicity of varying S/G ratios for some important building blocks for bio‐based materials.
The expansion of CD14+ CD163+ subpopulation of monocytes and myeloid cells‐associated cytokine imbalance; candidate diagnostic biomarkers for celiac disease (CD)
Authors: Babania Omid , Mohammadi Saeed , Yaghoubi Esmat , Sohrabi Ahmad , Sadat Seyedhosseini Fakhri , Abdolahi Nafiseh , Yazdani Yaghoub
Published: August 2021

Celiac disease (CD) is a chronic autoimmune disorder of small intestine against dietary gluten, among genetically predisposed individuals. Monocytes are versatile innate immune cells involved in the regulation of inflammation, and strongly involved in the intestinal immunity. However, the role of monocytes and their subtypes in CD is not well demonstrated.

Methods

Here, we assessed the polarization of CD14+ monocytes by evaluating the M1 (CD16) and M2 (CD163) markers by flowcytometry, their soluble forms (sCD16 and sCD163), and the serum levels of IL‐10, IL‐12, TGF‐β, and TNF‐α cytokines using ELISA method, among 30 CD patients and 30 sex‐ and age‐matched healthy subjects (HS). We also analyzed the diagnostic values of all variables with significant differences.

Results

CD14+CD163+ monocytes were more frequent in CD patients than HS, while CD14+CD16+ monocytes were higher in HS. IL‐10and TNF‐α increased, and TGF‐β expression was decreased among CD patients. The sCD16 serum levels were elevated in patients, while sCD163 was higher but not significant among CD patients. CD163+/CD16+ and IL‐10/IL‐12 ratios were higher in CD patients, and TGFβ/TNFα ratio was higher in HS group. IL‐10, CD14+CD163+, TNF‐α, and IL‐10/IL‐12 ratios with the AUC over 0.7 were introduced as fair diagnostic markers. Our findings revealed that the M2 (CD14+CD163+) monocytes were more frequent among CD patients, and the cytokine balance was disturbed.

Conclusion

According to the significant functional diversities of monocyte subtypes between CD patients and HS group, these immunologic markers could be introduced as specific diagnostic biomarkers for CD.
PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening
Authors: Sisquellas Marion , Cecchini Marco
Published: August 2021

In the era of big data in Chemistry, the need for automated tools for virtual screening is compelling. Here, we present PrepFlow a toolkit for chemical library preparation and management. Starting from a list of compounds in SMILES or 2D molecular format, PrepFlow outputs a set of 3D molecular structures ready for use in subsequent drug discovery projects. Our development stands out for speed and robustness of execution, the efficient exploitation of HPC resources, and the implementation of an archiving strategy to save computer time, storage, and human intervention. Using a random selection of 600 compounds from available drug banks, we show that the preparation time per ligand on a desktop computer is 6.6 s. Thanks to these performances and the automatic parallelization on HPC, a chemical library of the size of ChEMBL (2 M) was prepared in around 3 days on a computer cluster. PrepFlow is freely distributed at the following link: https://ifm.chimie.unistra.fr/prepflow.
Measuring changes in alcohol use in Finland and Norway during the COVID‐19 pandemic: Comparison between data sources
Authors: Mäkelä Pia , Rossow Ingeborg , Moan Inger Synnøve , Bye Elin K. , Kilian Carolin , Raitasalo Kirsimarja , Allebeck Peter
Published: August 2021

Objectives

To examine (1) how a rapid data collection using a convenience sample fares in estimating change in alcohol consumption when compared to more conventional data sources, and (2) how alcohol consumption changed in Finland and Norway during the first months of the COVID‐19 pandemic.

Methods

Three different types of data sources were used for the 2nd quarter of 2020 and 2019: sales statistics combined with data on unrecorded consumption; the rapid European Alcohol Use and COVID‐19 (ESAC) survey (Finland: n = 3800, Norway: n = 17,092); and conventional population surveys (Finland: n = 2345, Norway: n1 = 1328, n2 = 2189, n3 = 25,708). Survey measures of change were retrospective self‐reports.

Results

The statistics indicate that alcohol consumption decreased in Finland by 9%, while little change was observed in Norway. In all surveys, reporting a decrease in alcohol use was more common than reporting an increase (ratios 2–2.6 in Finland, 1.3–2 in Norway). Compared to conventional surveys, in the ESAC survey fewer respondents reported no change and past‐year alcohol consumption was higher.

Conclusion

The rapid survey using convenience sampling gave similar results on change in drinking as conventional surveys but higher past‐year drinking, suggesting self‐selection effects. Aspects of the pandemic driving alcohol consumption down were equally strong or stronger than those driving it up.
New indolo[1,2‐c]quinazolines for single‐crystal field‐effect transistor: A united experimental and theoretical studies
Authors: Puli Venkat Swamy , Kilaru Suresh , Bhongiri Yadagiri , Marri Sreenath Reddy , Tripathi Anuj , Chetti Prabhakar , Chatterjee Anindita , Vukoti Kiran Kumar , Pola Someshwar
Published: August 2021

Here, we account the synthesis and characterization of a series of symmetrical fused heterocyclic aromatic hydrocarbons (HAHs) with an indolo[1,2‐c]quinazoline (IQ) as the core moiety. All the new HAHs IQ series were systematically investigated by using various spectroscopic methods. Furthermore, their photo‐physical properties were supported by density functional theory (DFT) and time‐dependent density functional theory (TDDFT) studies to support the experimental findings. The tetramethyl‐substituted indolo[1,2‐c]quinazoline (TMIQ) compound is shown to exhibit the shifted type of π–π stacking interactions, which render this series as a new semiconducting material. Single‐crystal‐based field‐effect transistor devices of TMIQ exhibited efficient charge transport behavior, giving a p‐channel field‐effect mobility of 0.25 cm2 V−1 s−1 with an on/off ratio of 5 × 105.
Implantable application of polymer‐based biosensors
Authors: Mei Xiangyuan , Ye Dekai , Zhang Fengjiao , Di Chong‐an
Published: August 2021

Implantable sensors offer a great opportunity to extract physiological information from inside the body by real‐time monitoring. With the demand for personal healthcare and point‐of‐care treatment, a long‐term stable sensor of excellent mechanical and biological compatibility with human organs is urgently required. In contrast to rigid electronic devices using silicon or metallic materials, soft sensors are realized by flexible polymers in a simple way, endowing the implantable sensor with a tissue‐mimetic structure. In this article, we systematically review the development of implantable electronic sensors based on polymer materials. The unique properties of polymers are introduced, followed by their applications in implantable device fabrication. Strategies to integrate polymers with implantable sensors, encompassing device interface, geometry, and integration, are also summarized. Furthermore, biosensing applications of polymer‐based implantable devices are described, ranging from physical stimulus monitoring to biochemical analysis in vivo. Finally, we envision how advances in polymer materials may facilitate the development of intelligent sensors with broader applications in vivo.
Supportive care needs and utilization of bladder cancer patients undergoing radical cystectomy: A longitudinal study
Authors: Rammant Elke , Van Hecke Ann , Decaestecker Karel , Albersen Maarten , Joniau Steven , Everaerts Wouter , Jansen Femke , Mohamed Nihal E. , Colman Roos , Van Hemelrijck Mieke , Fonteyne Valérie
Published: August 2021

Objectives

Investigating supportive care (SC) needs and utilization/willingness to use SC services from diagnosis to one year after radical cystectomy in bladder cancer (BC) patients.

Materials & Methods

A longitudinal cohort study was conducted in 90 BC patients at Ghent/Leuven University Hospitals between April 2017 and December 2020. The Supportive Care Needs Survey‐short form (SCNS‐SF34) was used before radical cystectomy, one, three, six and 12 months after radical cystectomy. Additional questions assessed utilization/willingness to use SC services. Linear mixed models were performed.

Results

The majority of BC patients report at least one moderate or high SC need at diagnosis (82%), month 1 (84%), month 3 (86%), month 6 (64%), and month 12 (60%). Significant decreases over time were seen for all domains (p < 0.001), except for sexuality (p = 0.275). From baseline to month 1, physical needs first significantly increased (p = 0.001) after which they decreased. Psychological (e.g. fears about the future) and informational (e.g. information on how to get better) needs were most common at baseline whereas physical (e.g. lack of energy) and informational needs were more common in the early postoperative phases. The majority of patients (ranging from 81% (month 1) to 91% (month 12)) did not make use of SC services and the majority of the patients (ranging from 81% (month 1) to 88% (month 12)) did not wish to talk about their problems to someone. Those willing to talk to someone preferred their physician.

Conclusions

A clear gap exists between the large proportion of SC needs experienced by BC patients undergoing radical cystectomy and the low use of SC services.
Doping of β‐Ga2O3 Layers by Zn Using Halide Vapor‐Phase Epitaxy Process
Authors: Pozina Galia , Hsu Chih-Wei , Abrikossova Natalia , Hemmingsson Carl
Published: August 2021

Development of ultrawide bandgap semiconductor β‐Ga2O3 is important considering its great potential for high‐power high‐voltage electronic applications. Halide vapor‐phase epitaxy is used to produce Zn‐doped β‐Ga2O3 layers on sapphire (0001). Zn doping concentrations is estimated to be in the range between 6 × 1018 and 2.5 × 1020 cm−3. As a precursor for Zn acceptor dopant, ZnCl2 formed by flowing of diluted Cl2 gas over a melt of metallic Zn is used. Modeling of the growth chamber and calculations of precursor concentrations inside the growth zone is carried out to optimize process parameters. The Zn doping is not affecting the optical emission properties; however, growth under oxygen‐rich conditions and formation of crystalline particles on the layer surface are factors responsible for modification of β‐Ga2O3 luminescence spectrum. It is observed that the UV band at 3.35 eV vanishes, whereas relative intensities of the blue and green bands at 2.4–2.8 eV increase.
Encouragement of subgroup assessment by the FDA
Authors: Temple Robert
Published: August 2021

Responses to a drug treatment can differ among subgroups of the population, including demographic subgroups, groups with different disease characteristics, and groups with different metabolic or excretory functions. The differences can be pharmacokinetic (PK) or pharmacodynamic (PD) affecting toxicity or effectiveness. In recent years wide availability of drug blood level data, including metabolite data, has made PK differences in subgroups very readily detectable, but PD differences are more difficult to detect and need to be carefully examined by assessment of effectiveness and toxicity in demographic and other subgroups, as illustrated by the forest plots examining multiple subgroups typically presented for cardiovascular outcome studies. Such examinations and presentations would probably be more broadly useful and informative if used to examine pooled outcome and toxicity data for symptomatic treatments.
A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history
Authors: Araújo Judith P. , Ballester Maikel Y.
Published: August 2021

Interatomic potentials laid at the heart of molecular physics. They are a bridge between the spectroscopic and structural properties of molecular systems. In this paper, a century‐old review from 1920 to 2020, of functional forms used to analytically represent potential energy as a function of interatomic distance for diatomic systems is presented. With such a purpose 50 functions were selected. For all of them, motivation and the main mathematical features are discussed. Our goal is to provide a chronological pathway to the reader, even with little knowledge on the subject, to understand how to calculate each parameter that composes the interatomic potentials, as well as obtain spectroscopic constants from them. Comparative evaluation for the N2, CO, and HeH+ systems in their ground electronic states are also presented.
Improving Performance of Bifacial‐Grid III–V Solar Cells Bonded on Glass by Selective Contact Annealing
Authors: Li Caixia , Wang He , Liu Ziheng , Guo Hongliang , Zhang Pengfei , Rey Germain , Huang Jialiang , Gao Peng , Sun Qiang , Zhang Wudi , Ekins-Daukes Nicholas , Hao Xiaojing
Published: August 2021

Selective contact annealing is developed to improve the performance of bifacial‐grid III–V top cells bonded on glass by epoxy resin for Si‐based tandem solar cells. The annealing method can minimize the damage to the bonding layer and is compatible with the industrial evaporation technique for contact fabrication. The improvement of the front contact quality by selective annealing treatments is demonstrated through optical and electrical characterization which shows a significantly enhanced III–V device performance. Furthermore, a fitting model is established to reveal the mechanism underlying the performance improvement through the reduction of contact resistances and the bad contact area. Herein, an effective annealing approach to fabricate high‐quality metal–semiconductor contacts for devices with poor thermal resistivity is demonstrated, which can be used in polymer‐bonded top cells in Si‐based tandem solar cells and other flexible optoelectronic devices on polymer substrates.
Effects of Dry Heat Treatment on Characteristics of Hydrophobically Modified Rice Starch and its Emulsification in Pickering Emulsion
Authors: Gong Hui , Song Xiaoyan , Zhang Jian , Zhang Bei , Zhu Wei
Published: August 2021

The effects of electric dry heat (EDH) and roast dry heat (RDH) on characteristics of octenyl succinic anhydride modified rice starches are investigated. The oil‐in‐water Pickering emulsions are prepared using EDH and RDH starch particles as stabilizers, the stability and interfacial structure of emulsions are evaluated. The results from scanning electron microscopy and Fourier transform infrared spectroscopy demonstrate that rice starches remain in granule structure, and no new absorption peaks are detected after heat treatments. The results of differential scanning calorimeter revealed that gelatinization temperatures (TO, TP, TC), and enthalpy (ΔHgel) have significant reductions after heat treatment (p < 0.05). The starches remain an A‐type crystallite with increased in vitro digestibility, however the relative crystallinity decreases from 26.73% to 21.74%. The emulsions stabilized by starches of RDH treatments at 180 °C for 40 and 60 min have the maximum cream volumes, while the emulsions stabilized by EDH starches have no obvious effects. Confocal laser scanning microscopy indicates that the multiple‐modified starch particles adsorb at the oil–water interface and present a mechanical barrier to prevent droplets from merging, thus increasing the emulsion stability. The dry heat treatments coupling with hydrophobic modification may be a promising technique to produce starch‐based Pickering stabilizers.
Lectotypification of the Linnaean name Dianthus virgineus (Caryophyllaceae) and its taxonomic consequences
Authors: Domina Gianniantonio , Astuti Giovanni , Barone Giulio , Gargano Domenico , Minuto Luigi , Varaldo Lucia , Peruzzi Lorenzo
Published: August 2021

A lectotype is designated for the name Dianthus virgineus. The relationships between D. virgineus, D. caryophyllus var. caryophyllus, and D. caryophyllus var. inodorus are analyzed. Dianthus virgineus is the oldest available name that applies to a species complex that is often referred to as D. sylvestris or a broad circumscription of the cultivated ornamental D. caryophyllus. The taxonomic consequences are discussed, and the need for further studies is highlighted.
Appraisal of cowpea (Vigna unguiculata) hay as a replacement for noug seed (Guizotia abissynica) cake in the ration of Gumuz lambs in Ethiopia
Authors: Shitaneh Esubalew , Asmare Bimrew , Kahliew Aemiro , Arega Habtie , Abebe Ayele
Published: August 2021

Background

The objective of this study was to evaluate the replacement value of cowpea (Vigna unguiculata) hay for noug seed (Guizotia abissynica) cake on dry matter (DM) and nutrient intake, nutrient digestibility, body weight change, carcass characteristics and economic feasibility of the feeding regime of Gumuz lambs.

Methods

The study was conducted using 25 yearling intact male lambs with an initial body weight of 18.26 ± 0.63 kg (mean ± SD).The lambs were assigned into five treatments: (T1) 272.3 g noug seed cake (NSC); (T2) 200.73 g NSC + 105.55 g cowpea Sewinet variety hay (CSH); (T3) 134.3 g NSC + 211.86 g CSH; (T4) 66.31 g NSC + 313.79 g CSH and (T5) 417.98 g CSH on DM basis. The experiment was conducted using a randomized complete block design (RCBD), and lambs were blocked based on their initial body weight. The feeding trial was conducted for 90 days followed by 7 days of digestibility trial. Natural pasture hay was treated with molasses solution for improvement of palatability and digestibility and offered for all experimental lambs in ad libitum.

Results

The crude protein (CP) contents of natural pasture hay (NPH), CSH and NSC were 4.99, 18.31 and 36.5%, respectively. The total DM intakes of lambs (P < 0.05) increased at higher levels of CSH supplementation. The CP intake decreased with increasing levels of CSH supplementation. Digestibility of DM, organic matter (OM), neutral detergent fiber (NDF) and acid detergent fiber (ADF) was improved by a higher level of CSH supplementation but CP digestibility was not affected by supplementation of CSH. The average daily gain (ADG) showed significant difference (P < 0.05) among treatments. Similarly, the feed conversion efficiency (FCE) was significantly different (P < 0.05) among treatments; higher FCE was recorded at T1 but lower was at T3 and T4. The hot carcass weight (HCW) showed significant difference (P < 0.05) among treatments; higher value was observed in T5 (9.36 kg), but the smallest value was recorded for lambs on the T3 (7.36 kg). The higher dressing percentage (DP) on empty body weight basis was recorded in three treatment (T1 = T4 = T5) groups compared with (T2 > T3) treatments. Significantly higher (P < 0.05) rib‐eye area was achieved at a high level of CSH and sole NSC supplemented lambs. The economic feasibility showed that the highest profit was achieved in T5.

Conclusion

From the present study, it was concluded that CSH could be used for supplementation of protein source feed for body weight gain for Gumuz lambs by replacing high‐cost concentrates in a native hay‐based basal diet. As a final point, CSH supplementation was recommended as replacement of NSC at 417.98 g CSH (T5) for better biological performance as well as economic value.
Risikomanagement in der Triage ambulanter Notfallpatienten
Authors: Pabst Dirk , Schibensky Jonas , Fistera David , Riße Joachim , Kill Clemens , Holzner Carola
Published: August 2021

Hintergrund

Zur frühzeitigen Entscheidung in zukünftigen „Integrierten Notfallzentren“, ob eine ambulante oder innerklinische Versorgung indiziert ist, wäre es hilfreich, ein System zu haben, mit dem die Identifizierung von Patienten mit ambulanter Behandlungsindikation möglich ist. In dieser Studie untersuchten wir, ob das Manchester Triage System (MTS) dafür geeignet ist, Patienten zu erkennen, die sicher der ambulanten medizinischen Versorgung zugeteilt werden können.

Methode

Notaufnahmepatienten der „blauen“ MTS-Dringlichkeitsstufe wurden auf den Endpunkt „stationäre Aufnahme“ untersucht und mit der nächsthöheren MTS-Kategorie „grün“ verglichen. In einem zweiten Schritt wurde die „blaue“ Dringlichkeitsstufe auf die häufigsten gemeinsamen Kriterien untersucht, die zur stationären Aufnahme führten.

Ergebnisse

Nach Ausschluss von Patienten, die durch den Rettungsdienst oder nach vorherigem Arztbesuch vorstellig wurden, war die Rate der stationären Aufnahmen in der blauen Dringlichkeitsstufe signifikant niedriger als in der grünen Kategorie (10,8 % vs. 29,0 %). Die Rate konnte durch die Etablierung einer Untergruppe mit den zusätzlichen Ausschlusskriterien chronische Erkrankung und Wiedervorstellung nach vorheriger stationärer Behandlung auf 0,9 % gesenkt werden. (CEReCo-blue-Gruppe: Chronic Disorder (C), Emergency Medical Service (E), Readmission (R), Prior Medical Consultation (Co)).

Schlussfolgerung

Die blaue MTS-Dringlichkeitsstufe scheint zur Selektion von Patienten mit ambulanter Behandlungsindikation nicht geeignet zu sein. Wir schlagen die Einführung einer Untergruppe, der sog. CEReCo-blue-Gruppe vor, die für die Selektion dieser Patientengruppe hilfreich sein könnte.
Professionelle Teamarbeit und Kommunikation im Operationssaal – Eine narrative Übersicht
Authors: Lammert Anne , Alb Markus , Huber Lena , Jungbauer Frederic , Kramer Benedikt , Ludwig Sonja , Rotter Nicole , Zaubitzer Lena , Scherl Claudia
Published: August 2021

Hintergrund

Ein Operationsteam ist ein für Störungen anfälliges Konstrukt aus hierarchisch und oft geschlechtlich differenten Mitgliedern, die unterschiedlichen Berufsgruppen angehören. Zieldiversitäten der einzelnen Akteure unter ökonomisch steigendem Leistungsdruck bergen Konfliktpotenzial im Arbeitsalltag. Dies kann negative Auswirkungen auf die Patientensicherheit und die wirtschaftliche Effizienz des Klinikbetriebs haben.

Ziel

Ziel dieser Übersicht ist es, den Leser/die Leserin für die im operativen Klinikalltag bestehende Problematik zu sensibilisieren und ein Bewusstsein für die möglichen Lösungsansätze einer guten Kommunikationsstruktur und Teambildung sowie einer Moderation von außen durch ein Operationssaal(OP)-Management zu schaffen.

Methoden

Narratives Review anhand einer Literaturrecherche relevanter Originalarbeiten und Expertenempfehlungen der Datenbanken PubMed/MEDLINE; Schlüsselworte u. a. Teamarbeit, Kommunikation, OP, Teambildung.

Ergebnisse und Schlussfolgerung

Kommunikation und Teamarbeit im OP sind von immenser Bedeutung für die Patientensicherheit und die wirtschaftliche Entwicklung eines Klinikbetriebs. Verbesserungen in der Kommunikationsstruktur u. a. durch die konsequente Durchführung eines Team-Time-Out und eine „Moderation von außen“ (OP-Manager) bieten Lösungsansätze zur Vermeidung von Konfliktpotenzial im klinischen Alltag an.
Pheromone communication among sexes of the garden cross spider Araneus diadematus
Authors: Fischer Andreas , Schulz Stefan , Ayasse Manfred , Uhl Gabriele
Published: August 2021

Chemical communication plays a fundamental role in many aspects of an animal’s life from assessing habitat quality to finding mating partners. Behavioural observations show that chemical communication likewise plays an important role in spiders, but the contexts and the substances involved are little explored. Here, we investigate the chemical communication in the garden cross spiderAraneus diadematus(Clerck, 1757) between and within the sexes. Using choice trials, we demonstrate that males are attracted to odours of adult females, but not to those of subadult females. Our data further suggest that adult females avoid odours of conspecific adult females, possibly in order to reduce reproductive competition with other females. Cuticle and silk extracts as well as headspace samples of subadult and adult virgin females were analysed via GC–MS. Available candidate compounds for the female sex pheromone were tested via electroantennography on palps (electropalpography) of adult virgin females and on females in behavioural trials. We propose sulcatone (6-methyl-5-hepten-2-one) as a candidate substance for the female volatile pheromone and several long-chained alkanes and alcohols as candidates for contact pheromones. Apart from demonstrating that attraction of males to females depends on the latter’s developmental stage, our study suggests that pheromones can also play an important role between females, an aspect that requires further attention.