bluuebunny/crossref_metadata_2025 huggingface dataset:
A study of impurities in the repurposed COVID‐19 drug hydroxychloroquine sulfate using ultra‐high‐performance liquid chromatography‐quadrupole/time‐of‐flight mass spectrometry and liquid chromatography‐solid‐phase extraction‐nuclear magnetic resonance
Authors: Xu Donghai , Pan Fangfang , Ruan Hao , Sun Nan
Published: July 2022

Rationale

Hydroxychloroquine sulfate is effective in the treatment of malaria and autoimmune diseases and as an antiviral drug. However, unreported impurities are often detected in this drug, which pose a health risk. In this study, the structures of hydroxychloroquine and six unknown impurities were analyzed using ultra‐high‐performance liquid chromatography‐quadrupole/time‐of‐flight‐tandem mass spectrometry (UHPLC­Q/TOF/MS/MS), and the structures were characterized using liquid chromatography‐solid‐phase extraction‐nuclear magnetic resonance (LC‐SPE‐NMR) spectroscopy.

Methods

An Agilent InfinityLad Poroshell HPH‐C18 column (100 × 4.6 mm, 2.7 μm) was used. For the analysis of hydroxychloroquine and six unknown impurities, the mobile phase was 20 mM ammonium formate aqueous solution and methanol/acetonitrile (80:20, v/v) using gradient elution. Full‐scan MS and MS2 were performed to obtain as much structural information as possible. In addition, six unknown impurities were separated by semi­preparative liquid chromatography and characterized using LC‐SPE‐NMR.

Results

The MS2 fragmentation patterns of the impurities were investigated, leading to more structural information and an understanding of the fragmentation pathways of the impurities. The structures of the unknown impurities were confirmed using NMR. In addition, some possible pathways of the formation of the impurities in the drugs were outlined, and these impurities were found to be process impurities.

Conclusions

Based on the identification and characterization of these impurities, this study also describes the cause of the production of the impurities and provides insights for companies to improve their production processes and a scientific basis for the improvement of the related pharmacopoeias.
A high‐resolution mass spectrometric method for identification and characterization of the in vitro metabolites of senkyunolide H
Authors: Yan Yuqi , Chen Fengping , Zou Haizhu , Zhang Ping , Wu Xiaohua , Lin Mengying
Published: July 2022

Rationale

Ligusticum chuanxiong Hort is a well‐known herb medicine that has been widely prescribed to treat cardiovascular diseases in China for hundreds of years. Senkyunolide H (SNH) is one of the major bioactive ingredients extracted from L. chuanxiong, and it displayed neuroprotective effects. To fully understand its mechanism of action, the metabolism needs to be investigated.

Methods

In vitro studies were conducted by incubating SNH with rat and human hepatocytes, and the metabolites were identified and characterized using liquid chromatography in combination with hybrid quadrupole Orbitrap mass spectrometry (LC‐Orbitrap‐MS). The structures of the metabolites were proposed by accurate mass analysis of respective precursor ions, indicative product ions, and elemental compositions.

Results

Under the current conditions, a total of 10 metabolites were identified, and among these metabolites, M3 and M4 were the most abundant metabolites both in rat and human hepatocytes. Our results demonstrated that hydroxylation, hydration, glucuronidation, and GSH conjugation were the primary metabolic pathways of SNH.

Conclusions

The present study provides new information on the metabolism of SNH, which would help prospects of the disposition of SNH.
A systematic review of Indigenous parents' educational engagement
Authors: Sianturi Murni , Lee Jung‐Sook , Cumming Therese M.
Published: July 2022

The vital role of parents in Indigenous children's education has long been recognised in the school system; however, there is still limited understanding of the complex challenges experienced by parents in their educational engagement. This systematic review synthesised evidence from 41 studies to provide an understanding of Indigenous parents' perceptions about their educational engagement and strategies used by schools to facilitate their engagement. By employing a qualitative thematic synthesis, we identified three main themes: (1) the self‐perceived roles of Indigenous parents; (2) factors that hinder educational engagement; and (3) strategies that can support Indigenous parents. The findings suggest that cultural issues greatly influence the way parents perceive their role and are at the root of the hindering factors and effective strategies for increasing parental engagement. Schools' personnel can create opportunities for authentic collaboration with parents by undertaking a comprehensive identification of impeding factors and employing a strength‐based framework that acknowledges the importance of integrating cultural aspects and culturally responsive approaches.

Context and implications

Rationale for this study

Indigenous parental engagement in schools has continued to be a concern. Although such engagement is widely recognised as essential, fundamental enablers of parental engagement are not thoroughly examined. This study aimed to explore how home‐school relations could be established in ways that accommodate the preferences of Indigenous parents.

Why do the new findings matter

This study provides a comprehensive analysis of how home‐school partnerships could be undertaken to produce an authentic collaboration between schools and Indigenous parents. The findings contribute to the body of knowledge about the factors hindering Indigenous parental engagement and culturally responsive strategies to enhance it.

Implications for practitioners and policy makers

With the recognition of Indigenous cultures, schools can strengthen their genuine commitments to build an authentic and inclusive collaboration with Indigenous parents by empowering parents to engage in their children‘s education, building culturally responsive relationships with parents, and supporting the whole family and students‘ development. Moreover, policy makers might comprehensively investigate any culturally inappropriate and unsafe regulations in the existing policies and consider holistic programmes that are more culturally responsive.
Length of labour using vaginal misoprostol or dinoprostone for induction at various gestational ages: A retrospective cohort study
Authors: Boyd Victoria E. , Mackeen A. Dhanya , Young Amanda J. , Johns Alicia , Lewis Meredith W. , Paglia Michael J.
Published: July 2022

Introduction

Induction of labour is a common procedure performed on labour and delivery. There are multiple ways to achieve cervical ripening, however, no studies have evaluated these methods based on a patient's gestational age. The goal of this study is to compare the length of labour at specific gestational ages in women being induced with either vaginal misoprostol or the dinoprostone insert.

Methods

A retrospective cohort study of 3774 singleton pregnancies from 2009 to 2019 at a health system with tertiary care and community hospitals was conducted. The primary outcome was time to insertion of medication to time to vaginal delivery. Secondary outcomes included length of first and second stages of labour, length of rupture of membranes, mode of delivery, neonatal Apgar scores at 1 and 5 min and neonatal intensive care unit admission. A generalized linear model was utilised for continuous outcomes and a logistic regression model was used for binary outcomes.

Results

Across all gestational ages, women who received vaginal misoprostol had a shorter labour course than women who received dinoprostone (in hours, preterm 18.2 vs. 26.3 p < 0.01, term 15.9 vs. 24.4 p < 0.01, late term 17.6 vs. 22.3 p < 0.01). Patients that received misoprostol had a shorter first stage of labour (in hours, preterm 18.2 vs. 25.7 p < 0.01, term 15.3 vs. 23.6 p < 0.01, late term 16.5 vs. 21.1 p < 0.01) and second stage of labour in the term and late term group (term 20.5 vs. 30.0 min. p < 0.01, late term 30.0 vs. 47.0, p = 0.05). Patients that received dinoprostone at term had higher odds of undergoing caesarean section (odds ratio (95% confidence interval): 1.34 (1.06, 1.70)).

Conclusion

Patients that received vaginal misoprostol was associated with shorter labour course across all gestational ages. Patients that received dinoprostone at term had an increased risk of caesarean section.
Asymptotic enumeration of digraphs and bipartite graphs by degree sequence
Authors: Liebenau Anita , Wormald Nick
Published: July 2022

We provide asymptotic formulae for the numbers of bipartite graphs with given degree sequence, and of loopless digraphs with given in‐ and out‐degree sequences, for a wide range of parameters including the biregular case. In particular, for bipartite graphs with part sizes that are not highly unequal, our results cover an existing gap in known results between the sparse and dense cases that were proved by Greenhill, McKay, and Wang in 2006 and by Canfield, Greenhill, and McKay in 2008, respectively. For the range of parameters which our results cover, they imply that the degree sequence of a random bipartite graph with edges and given part sizes is accurately modeled by a sequence of independent binomial random variables, conditional upon the sum of variables in each part being equal to . This extends the known behavior in the sparse and dense cases to essentially the full spectrum of possible densities. A similar model also holds for loopless digraphs.
Joint parameter estimation and decoding in a distributed receiver
Authors: Waqas Ahsan , Nguyen Khoa , Lechner Gottfried , Chan Terence
Published: July 2022

This paper presents an algorithm for iterative joint channel parameter (carrier phase, Doppler shift, and Doppler rate) estimation and decoding of transmission over channels affected by Doppler shift and Doppler rate using a distributed receiver. This algorithm is derived by applying the sum‐product algorithm (SPA) to a factor graph representing the joint a posteriori distribution of the information symbols and channel parameters given the channel output. In this paper, we present two methods for dealing with intractable messages of the SPA. In the first approach, we use particle filtering with sequential importance sampling for the estimation of the unknown parameters. We also propose a method for fine‐tuning of particles for improved convergence. In the second approach, we approximate our model with a random walk phase model, followed by a phase tracking algorithm and polynomial regression algorithm to estimate the unknown parameters. We derive the Weighted Bayesian Cramer‐Rao Bounds for joint carrier phase, Doppler shift, and Doppler rate estimation, which take into account the prior distribution of the estimation parameters and are accurate lower bounds for all considered signal‐to‐noise ratio values. Numerical results (of bit error rate and the mean‐square error of parameter estimation) suggest that phase tracking with the random walk model slightly outperforms particle filtering. However, particle filtering has a lower computational cost than the random walk model‐based method.
Capturing the pool dilution effect in group testing regression: A Bayesian approach
Authors: Self Stella , McMahan Christopher , Mokalled Stefani
Published: July 2022

Group (pooled) testing is becoming a popular strategy for screening large populations for infectious diseases. This popularity is owed to the cost savings that can be realized through implementing group testing methods. These methods involve physically combining biomaterial (eg, saliva, blood, urine) collected on individuals into pooled specimens which are tested for an infection of interest. Through testing these pooled specimens, group testing methods reduce the cost of diagnosing all individuals under study by reducing the number of tests performed. Even though group testing offers substantial cost reductions, some practitioners are hesitant to adopt group testing methods due to the so‐calleddilution effect. The dilution effect describes the phenomenon in which biomaterial from negative individuals dilute the contributions from positive individuals to such a degree that a pool is incorrectly classified. Ignoring the dilution effect can reduce classification accuracy and lead to bias in parameter estimates and inaccurate inference. To circumvent these issues, we propose a Bayesian regression methodology which directly acknowledges the dilution effect while accommodating data that arises from any group testing protocol. As a part of our estimation strategy, we are able to identify pool specific optimal classification thresholds which are aimed at maximizing the classification accuracy of the group testing protocol being implemented. These two features working in concert effectively alleviate the primary concerns raised by practitioners regarding group testing. The performance of our methodology is illustrated via an extensive simulation study and by being applied to Hepatitis B data collected on Irish prisoners.
Novel Thiazolotriazolone Derivatives: Design, Synthesis, In Silico Investigation, Analgesic and Anti‐inflammatory Activity
Authors: Almasirad Ali , Sani Parvane Sadat Vafaei , Mousavi Zahra , Fard Gholamreza Behnami , Anvari Taha , Farhadi Maryam , Vosooghi Mohsen , Azizian Homa
Published: July 2022

A group of new thiazolo[3,2‐b][1,2,4]triazol‐6(5H)‐one fenamate‐like derivatives designed by using hybrid strategy in order to explore analgesic/anti‐inflammatory activity of the hybrid structures. Some of the synthesized analogs showed comparable activities with mefenamic acid in abdominal constriction test and carrageenan induced rat paw edema test. 5‐(4‐nitrobenzylidene)‐2‐(2‐(2‐chlorophenoxy)phenyl)thiazolo[3,2‐b][1,2,4]triazol‐6(5H)‐one (8 e) and 5‐(3,5‐di‐tert‐butyl‐4‐hydroxybenzylidene)‐2‐(2‐(2‐chlorophenoxy)phenyl)thiazolo[3,2‐b][1,2,4]triazol‐6(5H)‐one (8 k) were determined as the most active agents with 53.1 and 49.3 percent of inhibition after 4 hrs of ip administration respectively. Flexible docking investigation indicated that the designed molecules interacted with cyclooxygenase 1 and 2 (COX‐1 and COX‐2) active sites. Moreover, the results suggest that thiazolo[3,2b][1,2,4]triazol‐6(5H)‐one moiety has the same effect as mefenamic acid COOH group over COX‐1,2 with a significant low or no ulcerogenic activity. Furthermore, the energetically favorable conformer Z, revealed as the active structural conformation due to the less steric hindrance. Based on the predicted ADME properties of high potent anti‐inflammatory agents, it is proposed that the applied modifications promote the rational drug design of novel analgesic and anti‐inflammatory candidates.
Iodine‐Catalyzed Oxidative Coupling of Indolin‐2‐ones with Indoles: Synthesis of 3,3‐Disubstituted Oxindole Compounds
Authors: Li Ruo‐Pu , Wang Zheng‐Lin , Zhang Yun‐Hao , Tan Zhi‐Yu , Xu Da‐Zhen
Published: July 2022

The construction of all‐carbon quaternary centers via cross‐dehydrogenative coupling reaction remains a challenging issue. Here we describe an I2‐catalyzed C(sp3)−H arylation for the construction of all‐carbon quaternary centers. The method performed under metal‐free and peroxide‐free conditions, providing 3,3‐disubstituted oxindoles via two C−C bond formations from secondary C(sp3)−Hs in a straightforward manner.
Promising N, P Co‐doped Porous Carbon Materials as Metal‐Free Electrocatalyst for Oxygen Reduction Reaction in Alkaline Medium
Authors: Barman Jayshree , Deka Namrata , Rudra Siddheswar , Dutta Gitish K.
Published: July 2022

Developing an efficient metal‐free electrocatalyst to compete with the noble metal‐based catalysts for oxygen reduction reaction (ORR) is of great significance in the field of energy storage and conversion. We have designed a metal‐free electrocatalyst via dual doping of nitrogen and phosphorus in a porous carbon structure from a cyclotripolyphosphazene (CTP)‐based polymer. The optimized material (CTP‐800) demonstrates an excellent ORR catalytic performance with an onset potential of 0.89 V, a high limiting current density of 4.58 mA cm−2, and a favorable 4‐electrons mediated reaction mechanism in the KOH electrolyte. Moreover, the electrochemical stability, as well as methanol compatibility of CTP‐800, are superior to the commercially available Pt/C catalyst. The remarkable electrocatalytic performance of CTP‐800 can be credited to the high surface area with rich micropores/mesopores and homogenous distribution of heteroatoms.
A Seven‐Membered Zirconacyclocumulene Complex as a source of Cyclobutadiene: Trapping of Cyclobutadiene by the Diels‐Alder Reaction
Authors: Andreev Maxim V. , Bogdanov Vyacheslav S. , Frolov Mikhail A. , Smol'yakov Alexander F. , Burlakov Vladimir V.
Published: July 2022

The interaction of the seven‐membered zirconacyclocumulene complex of zirconocene with acenaphthenequinone leads to the cyclobutadiene formation with its subsequent dimerization in cyclooctatetraene in addition to tetraoxadizirconacycle consists of two zirconocene and two acenaphthenequinone fragments. If this reaction is carried out in the presence of the excess of cyclopentadiene or acenaphthylene, the trapping of cyclobutadiene by the Diels‐Alder reaction takes place. Cyclobutadiene can act both as dienophile and diene source in these reactions.
Imide‐Based Covalent Organic Frameworks/Carbon Nanotube Composites as Anode Materials for Potassium Storage
Authors: Pei Bo , Liu Dandan , Tian Zhihong , Huang Jiajia
Published: July 2022

Few organic materials have been reported as anode materials for potassium‐ion batteries (KIBs), because of its partial dissolving in organic electrolyte. Covalent organic frameworks (COFs) with the framework structure and functional organic units can prevent the dissolution of organic electrodes in organic electrolyte to some extent. Herein, PI‐NTCDA@CNT was synthesized via PI‐NTCDA controlled growth of on a carbon nanotube (CNT) for using as anode materials for KIBs. It can achieve a specific capacity of 135.5 mAh g−1 at the current density of 0.1 A g−1. Notably, PI‐NTCDA@CNT also exhibits outstanding long‐term reversible capacity of 79.5 mAh g−1 after 1000 cycles at current density of 0.1 A g−1, which shows a negligible capacity loss of 0.04 % per cycle.
Preparation of Ni/Ce Composite Photocatalytic CO2 Heterojunction by Treating Electroplating Nickel Wastewater
Authors: Lin Shengnan , Zhang Tingan , Xu Taiyu , Fuyang Chengzhen
Published: July 2022

In the past few years, it was discovered that Ni(OH)2 is an effective photocatalyst for CO2 as a chemical fuel catalyst. Ni(OH)2 nanosheets were prepared by simple wet treatment and electric transformation of nickel‐containing wastewater. The Ni(OH)2/Ce(OH)4 hybrid nanosheets were prepared by Ce doping experiment, and Ni/Ce oxide was prepared by calcination with Ni(OH)2/Ce(OH)4 composite nanosheets. Finally, Ce(OH)4 was prepared by electroconversion with CeCl3 ⋅ 7H2O as raw material, and all the samples were used as CO2 photocatalysts for performance comparison. The diameter and thickness of Ni(OH)2/Ce(OH)4 and NiO/CeO2 nanocrystals are about 1∼50 nm and 1∼10 nm, respectively. The BET‐specific surface area is calculated to be 205.93 m2/g (Ni(OH)2/Ce(OH)4) and 18.93 m2/g (NiO/CeO2). During CO2 photoreduction, bare Ce(OH)4 can only produce CO (1.32 μmol after 4 h). The methane yield of Ni(OH)2/Ce(OH)4 is 11.435 μmol after 4 h, while the CO yield increases to 21.515 μmol after 4 h. Compared with the oxide NiO/CeO2, the electrolytic product Ni(OH)2/Ce(OH)4 showed a higher photocatalytic activity for CO2 reduction, which is attributed to the larger specific surface area of the precursor. We believe this work provides a potential approach for treating nickel‐containing electroplating wastewater to prepare highly efficient and selective CO2 reduction photocatalysts.
Green Catalysts in the Synthesis of Biopolymers and Biomaterials
Authors: Chafran Liana , Matias Ana Elisa , Silva Luciano Paulino
Published: July 2022

The modernization processes of the chemical industry over the last few years reinforce concerns about the sustainable use of natural resources and the synthesis of solvent‐free and low toxicity products. Additionally, the development of new catalysts capable of minimizing or even eliminating hazardous substances commonly used in the chemical industry has received increasing attention in the academic and industrial environments within the context of Green Chemistry, based on the search for products and processes capable of reducing or even eliminating the use of hazardous substances. This need becomes even greater when it comes to the synthesis and modification of biopolymers with great applicability in the biomedical field such as poly(lactic acid) (PLA), poly(glycolic acid) (PGA), poly(caprolactone) (PCL) in addition to acrylate‐based polymers. The present review aims to discuss the major classes of green catalysts and biocatalysts, their main characteristics, and different synthetic routes. To emphasize the importance of green catalysts in the biomedical industry, different synthetic routes are discussed to obtain biopolymers and biomaterials whose different degradation products have low or no environmental impact, and whose yield rate, degradability, and selectivity are controlled by presence of a catalyst.
The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics
Authors: Niu Wenxia , Li Peng
Published: July 2022

The interaction between organosiloxane materials and siloxane species has attracted extensive attention in the protection of cultural relics due to their bonding characteristics. In this context, detailed studies of the complexation between siloxane species and methylsiloxane were explored using various computational methods. The complex molecular structures and their electronic excitation characteristics were predicted. The strong covalent interactions of Si−O bond between siloxane and methylsiloxane are checked by topological analysis of electron density and obvious charge transfer. Thermodynamic results show that these types of complexes are considerable stability. The energy barrier of oxygen molecules to pass through the pores between methylsiloxane and silica close to 19 eV, indicating that this type of coating does not peel off easily. Moreover, IR and UV‐vis spectrum were predicted. The microscopic mechanism will give theoretical direction for theoretical guidance for practical applications of the coating in the protection of stone artifacts.
Selectively Imprinted β‐cyclodextrin Polymer for Colorimetric Assay of Lysophosphatidic Acid for Point of Care Detection of Ovarian Cancer
Authors: Tarannum Nazia , Kumar Deepak , Agrawal Ranu , Verma Yeshvandra
Published: July 2022

In the present study, a simple molecular imprinting technique for the quantitative measurement of lysophosphatidic acid (LPA) is reported for the first time through colorimetry. LPA is a phospholipid bioactive involved in many physiological and pathological processes like stimulating DNA synthesis, proliferating ovarian cancer and inducing cell migration. It is reported that the concentration of LPA in patients with gynecological cancers like ovarian cancer is considerably higher than in the control. The early diagnosis of ovarian cancer may exceed the survival rate of patients. There is a need for an analytical tool for point of care detection of ovarian cancer at an early stage. Herein, molecular imprinting technique is used to develop an imprinted β‐Cyclodextrin (β‐CD) polymer using LPA as a template. This MIP prepared was imprinted with an LPA cavity, which has been extended for colorimetry assay. The colorimetric LPA assay was conducted in the spiked blood serum sample. The detection limit of LPA in spiked serum samples is calculated as 0.078 μmol/L.
Enhancing and securing cyber‐physical systems and Industry 4.0 through digital twins: A critical review
Authors: Lampropoulos Georgios , Siakas Kerstin
Published: July 2022

Due to the fierce competitive global market, enterprises need to face and overcome new challenges and requirements to stay ahead of competition. Cyber‐physical systems, Internet of things, and digital twins are some of the contemporary technologies that are used in the context of Industry 4.0 in order to instill intelligence into the industrial sector by changing traditional manufacturing to smart manufacturing. The digitalized and interconnected nature of Industry 4.0 creates new security, privacy, and safety challenges that need to be addressed in order for it to be fully realized. This study presents an overview regarding the use of digital twins as a means to reinforce and secure cyber‐physical systems and Industry 4.0, in general. Digital twins connect the physical and virtual worlds and can be used in combination with other technologies to provide several merits in various sectors, such as real‐time monitoring and controlling, prompt access to dynamic data, constant visualization and analysis, process optimization, advanced decision‐making, and prediction systems. All in all, based on the literature review, digital twins can constitute an essential tool for the realization, reinforcement, and security of cyber‐physical systems and Industry 4.0.
Modulating the Electronic Structure of RuO2 through Cr Solubilizing for Improved Oxygen Evolution Reaction
Authors: Chen Haixin , Zhang Xiaofeng , Geng Shipeng , Song Shuqin , Wang Yi
Published: July 2022

Hydrogen production from water electrolysis is important for the sustainable development of hydrogen energy. Nevertheless, the naturally torpid property of anodic oxygen evolution reaction (OER) kinetics and poor stability of its catalysts significantly restrict the development of electrochemical water splitting. Here, a Ru0.6Cr0.4O2 electrocatalyst is synthesized, which reveals excellent OER activity with the overpotential of only 195 mV at 10 mA cm−2 and excellent stability with the potential increase of merely 5.3 mV after 20 h continuous OER test in acidic media. Theoretical calculations reveal that the solubilizing of Cr into RuO2 could adjust the electron distribution, making the d‐band center of Ru far away from the Fermi level. This behavior reduces the binding energy with Ru and O and accelerates the rate‐determining step of OER (i.e., the formation of *OOH), thereby increasing OER activity. In addition, the incorporation of Cr increases the energy of oxygen defect formation and reduces the participation of lattice oxygen, thus improving the stability of the catalyst. This research furnishes a feasible policy for the development of highly active and stable catalysts in acidic media by regulating the electronic structure of RuO2.
Anchoring Grain Boundary via Aminated Carbon Nanotubes to Achieve Efficient and Stable Perovskite Solar Cells
Authors: Li Dan , He Li , Pang Zhenyu , Wang Fengyou , Fan Lin , Liu Xiaoyan , Wei Maobin , Yang Lili
Published: July 2022

Simultaneously enlarging perovskite grain size and passivating grain boundary defects are highly desired for achieving a high photovoltaic performance of perovskite solar cells (PSCs). Herein, the amino‐functionalized carbon nanotube (NH2‐CNT) is introduced into the perovskite precursor solution as both the crystal growth templates and the grain boundary passivator to modulate the grain growth and carrier behavior dynamics of perovskite films. The amino groups can anchor the perovskite crystal nuclear on the NH2‐CNT skeleton to obtain perovskite films with larger grain sizes. Moreover, the NH2‐CNT mainly located at the grain boundaries can not only effectively passivates the defects due to the strong interaction between amino group and perovskite, but also tunes the energy band alignment and provides a faster carrier transport channel to accelerate the electrons extraction and transfer process. As a result, the MAPbI3‐based PSCs with NH2‐CNT exhibit a power conversion efficiency of 21.01%. This work presents a promising strategy for fabricating efficient and stable PSCs by tuning perovskite films using environmentally friendly functionalized carbon materials.
Friedel Oscillations Induce Hydrogen Accumulation near theΣ3 (111) Twin Boundaries in γ‐Fe
Authors: Li YiFan , Lin JianBo , Li JinXu , Ogata Shigenobu , Geng WenTong
Published: July 2022

There is experimental evidence that Σ3(111) twin boundaries (TBs) in austenitic steels are susceptible to H embrittlement. However, first‐principles calculations have demonstrated that these TBs are not trapping sites for H. Density functional theory calculations of the interlayer distances and the solution energy of H in each interlayer space near the Σ3(111) TB in γ‐iron are performed. It is revealed that they both show oscillating behavior as a result of Friedel oscillations. Although the interlayer space at the TB is smaller and the solution energy is higher than that in the bulk, the second interlayer space near the TB is noticeably larger than the bulk value and hence a lower energy state for H. Friedel oscillations induced by TBs thus provide a thermodynamic driving force for H accumulation. Such enrichment is about 30% at strain‐free case and reaches 70% at a 3% tensile strain. It can be partly responsible for the H embrittlement taking place near the TBs.
Exploring UK veterinary students’ use of online resources as a tool for studying small animal internal medicine
Authors: Bevis Ashleigh J. R. , Saadeh Khalil , Tse Gary , Jeevaratnam Kamalan
Published: July 2022

Background

Despite an increase in the use of online resources, their use by veterinary students, especially in the study of small animal internal medicine (SAIM), remains poorly understood.

Methods

A questionnaire‐based study consisting of 26 survey items and 263 responses from seven UK universities investigated the use of online resources among clinical veterinary students studying SAIM and whether this was affected by age, gender, year of study or entry status.

Results

Random internet searches were the preferred method of clarifying queries, except for graduate‐entry students and age categories 18–21 years and 28 years and over who preferred traditional textbooks. Online searches were preferred over emailing instructors or contacting instructors in person. Despite 73.3% of participants not automatically trusting information from online sources, only 47.1% fact‐checked, although this was higher among the graduate‐entry group (62.5%). Frequent social media use was reported; however, only 44.8% of students reported using social media to discuss SAIM. Video clip usage was high, and 82.9% of students reported video clips were useful for understanding SAIM concepts.

Conclusion

Online resources are a useful tool to complement traditional resources; however, a level of academic oversight may be required to ensure appropriate and effective use of these resources.
Constraining new physics with Borexino Phase-II spectral data
Authors: Coloma Pilar , Gonzalez-Garcia M. C. , Maltoni Michele , Pinheiro João Paulo , Urrea Salvador
Published: July 2022

Abstract

We present a detailed analysis of the spectral data of Borexino Phase II, with the aim of exploiting its full potential to constrain scenarios beyond the Standard Model. In particular, we quantify the constraints imposed on neutrino magnetic moments, neutrino non-standard interactions, and several simplified models with light scalar, pseudoscalar or vector mediators. Our analysis shows perfect agreement with those performed by the collaboration on neutrino magnetic moments and neutrino non-standard interactions in the same restricted cases and expands beyond those, stressing the interplay between flavour oscillations and flavour non-diagonal interaction effects for the correct evaluation of the event rates. For simplified models with light mediators we show the power of the spectral data to obtain robust limits beyond those previously estimated in the literature.
Surface Ornamentation Techniques and Spatial Distortion
Authors: Martin Javier , Martín Fuentes Daniel Vicente
Published: July 2022

Several different types of surface-related ornamentation that are capable of distorting the perception of space have been developed and used since ancient times. Some examples of these are di sotto in sù, quadratura, trompe l’oeil and foreshortening. These techniques throw into question the limits of space and architecture and our understanding thereof. However, until now, there has been no clear classification or designation of these distortive techniques. Therefore, this article focuses on the identification and classification of three different ornamental techniques applied to surfaces that can distort the perception of space and looks to the work of various contemporary artists to exemplify the proposed taxonomy.
A Converse to Lieb–Robinson Bounds in One Dimension Using Index Theory
Authors: Ranard Daniel , Walter Michael , Witteveen Freek
Published: July 2022

Unitary dynamics with a strict causal cone (or “light cone”) have been studied extensively, under the name of quantum cellular automata (QCAs). In particular, QCAs in one dimension have been completely classified by an index theory. Physical systems often exhibit only approximate causal cones; Hamiltonian evolutions on the lattice satisfy Lieb–Robinson bounds rather than strict locality. This motivates us to study approximately locality preserving unitaries (ALPUs). We show that the index theory is robust and completely extends to one-dimensional ALPUs. As a consequence, we achieve a converse to the Lieb–Robinson bounds: any ALPU of index zero can be exactly generated by some time-dependent, quasi-local Hamiltonian in constant time. For the special case of finite chains with open boundaries, any unitary satisfying the Lieb–Robinson bound may be generated by such a Hamiltonian. We also discuss some results on the stability of operator algebras which may be of independent interest.
Proteomic analysis of hepatic effects of phenobarbital in mice with humanized liver
Authors: Sprenger Heike , Rasinger Josef Daniel , Hammer Helen , Naboulsi Wael , Zabinsky Elke , Planatscher Hannes , Schwarz Michael , Poetz Oliver , Braeuning Albert
Published: July 2022

Activation of the constitutive androstane receptor (CAR) may induce adaptive but also adverse effects in rodent liver, including the induction of drug-metabolizing enzymes, transient hepatocellular proliferation, and promotion of liver tumor growth. Human relevance of CAR-related adverse hepatic effects is controversially debated. Here, we used the chimeric FRG-KO mouse model with livers largely repopulated by human hepatocytes, in order to study human hepatocytes and their response to treatment with the model CAR activator phenobarbital (PB) in vivo. Mice received an intraperitoneal injection with 50 mg/kg body weight PB or saline, and were sacrificed after 72–144 h. Non-repopulated FRG-KO mice were used as additional control. Comprehensive proteomics datasets were generated by merging data obtained by targeted as well as non-targeted proteomics approaches. For the first time, a novel proteomics workflow was established to comparatively analyze the effects of PB on human and murine proteins within one sample. Analysis of merged proteome data sets and bioinformatics data mining revealed comparable responses in murine and human hepatocytes with respect to nuclear receptor activation and induction of xenobiotic metabolism. By contrast, activation of MYC, a key regulator of proliferation, was predicted only for mouse but not human hepatocytes. Analyses of 5-bromo-2′-deoxyuridine incorporation confirmed this finding. In summary, this study for the first time presents a comprehensive proteomic analysis of CAR-dependent effects in human and mouse hepatocytes from humanized FRG-KO mice. The data support the hypothesis that PB does induce adaptive metabolic responses, but not hepatocellular proliferation in human hepatocytes in vivo.
[1,2,4] Triazolo [3,4-a]isoquinoline chalcone derivative exhibits anticancer activity via induction of oxidative stress, DNA damage, and apoptosis in Ehrlich solid carcinoma-bearing mice
Authors: WalyEldeen Amr Ahmed , El-Shorbagy Haidan M. , Hassaneen Hamdi M. , Abdelhamid Ismail A. , Sabet Salwa , Ibrahim Sherif Abdelaziz
Published: July 2022

Despite the advances made in cancer therapeutics, their adverse effects remain a major concern, putting safer therapeutic options in high demand. Since chalcones, a group of flavonoids and isoflavonoids, act as promising anticancer agents, we aimed to evaluate the in vivo anticancer activity of a synthetic isoquinoline chalcone (CHE) in a mice model with Ehrlich solid carcinoma. Our in vivo pilot experiments revealed that the maximum tolerated body weight-adjusted CHE dose was 428 mg/kg. Female BALB/c mice were inoculated with Ehrlich ascites carcinoma cells and randomly assigned to three different CHE doses administered intraperitoneally (IP; 107, 214, and 321 mg/kg) twice a week for two consecutive weeks. A group injected with doxorubicin (DOX; 4 mg/kg IP) was used as a positive control. We found that in CHE-treated groups: (1) tumor weight was significantly decreased; (2) the total antioxidant concentration was substantially depleted in tumor tissues, resulting in elevated oxidative stress and DNA damage evidenced through DNA fragmentation and comet assays; (3) pro-apoptotic genes p53 and Bax, assessed via qPCR, were significantly upregulated. Interestingly, CHE treatment reduced immunohistochemical staining of the proliferative marker ki67, whereas BAX was increased. Notably, histopathological examination indicated that unlike DOX, CHE treatment had minimal toxicity on the liver and kidney. In conclusion, CHE exerts antitumor activity via induction of oxidative stress and DNA damage that lead to apoptosis, making CHE a promising candidate for solid tumor therapy.
Hypohydration alters pre-frontal cortex haemodynamics, but does not impair motor learning
Authors: Goodman Stephen P. J. , Immink Maarten A. , Marino Frank E.
Published: July 2022

It is unknown how hypohydration influences fine motor performance training and motor learning. Here, 30 participants (aged 19–46 years) were randomly assigned to a hypohydration (HYPO) or control (CON) group (both n = 15). Moderate hypohydration (~ 2.4% loss in body mass) was produced in HYPO via active dehydration before a 46 min fluid restricted rest period was undertaken. The conclusion of rest coincided with when CON attended the facilities. Both groups undertook a discrete sequence production task consisting of 6 training blocks, and returned ~ 300 min later to complete a delayed retention and transfer test while euhydrated. Bilateral pre-frontal cortex (PFC) haemodynamics were assessed using functional near-infrared spectroscopy throughout training and delayed learning assessments. Response time improved across training (P < 0.01) and was similar between the groups (both P = 0.22). Analysis of training PFC haemodynamics revealed a significant group by block interaction for oxygenated (O2Hb; P < 0.01), but not deoxygenated haemoglobin (P = 0.77). In training block 1, bilateral O2Hb was higher in HYPO (P = 0.02), while bilateral O2Hb increased in CON between blocks 2–3 and 5–6 (both P ≤ 0.03). During the delayed retention and transfer test, no group differences or interactions were found in response time, response error, or PFC haemodynamics (all P ≥ 0.27). Moderate hypohydration does increase PFC activation during motor skill learning, however, this appears to be transient and of little consequence to training or delayed retention or transfer performance.
Use of apple pomace, glycerine, and potato wastewater for the production of propionic acid and vitamin B12
Authors: Piwowarek Kamil , Lipińska Edyta , Hać-Szymańczuk Elżbieta , Kolotylo Vitaliy , Kieliszek Marek
Published: July 2022

Propionic acid bacteria (PAB) are a source of valuable metabolites, including propionic acid and vitamin B12. Propionic acid, a food preservative, is synthesized from petroleum refining by-products, giving rise to ecological concerns. Due to changing food trends, the demand for vitamin B12 has been expected to increase in the future. Therefore, it is necessary to look for new, alternative methods of obtaining these compounds. This study was conducted with an aim of optimizing the production of PAB metabolites using only residues (apple pomace, waste glycerine, and potato wastewater), without any enzymatic or chemical pretreatment and enrichment. Media consisting of one, two, or three industrial side-streams were used for the production of PAB metabolites. The highest production of propionic acid was observed in the medium containing all three residues (8.15 g/L, yield: 0.48 g/g). In the same medium, the highest production of acetic acid was found — 2.31 g/L (0.13 g/g). The presence of waste glycerine in the media had a positive effect on the efficiency of propionic acid production and P/A ratio. The concentration of vitamin B12 obtained in the wet biomass of Propionibacterium freudenreichii DSM 20271 ranged from 90 to 290 µg/100 g. The highest production of cobalamin was achieved in potato wastewater and apple pomace, which may be a source of the precursors of vitamin B12 — cobalt and riboflavin. The results obtained show both propionic acid and vitamin B12 can be produced in a more sustainable manner through the fermentation of residues which are often not properly managed.

Key points

• The tested strain has been showed metabolic activity in the analyzed industrial side-streams (apple pomace, waste glycerine, potato wastewater).

• All the side-streams were relevant for the production of propinic acid.

• The addition of waste glycerine increases the propionic acid production efficiency and P/A ratio.

• B12 was produced the most in the media containing potato wastewater and apple pomace as dominant ingredients.
Comparison of the tumor immune microenvironment and checkpoint blockade biomarkers between stage III and IV non-small cell lung cancer
Authors: Gao Yinjie , Stein Michelle M. , Kase Matthew , Cummings Amy L. , Bharanikumar Ramit , Lau Denise , Garon Edward B. , Patel Sandip P.
Published: July 2022

Background

Adjuvant immune checkpoint blockade (ICB) following chemoradiotherapy and adding ICB to chemotherapy have been key advances for stages III-IV non-small cell lung cancer (NSCLC) treatment. However, known biomarkers like PD-L1 are not consistently indicative of ICB response. Other markers within the tumor immune microenvironment (TIME) may better reflect ICB response and/or resistance mechanisms, but an understanding of how TIMEs differ between stage III and IV NSCLC has not been explored.

Methods

Real-world data from unresectable, stage III-IV, non-squamous, pretreatment NSCLCs (stage IIIn = 106, stage IVn = 285) were retrospectively analyzed. PD-L1 immunohistochemistry (IHC) was compared toCD274gene expression. Then, differential gene expression levels, pathway enrichment, and immune infiltrate between stages were calculated from whole-transcriptome RNA-seq. Analyses were stratified byEGFRstatus.

Results

PD-L1 IHC andCD274expression in tumor cells were highly correlated (n = 295,P < 2.2e-16,⍴ = 0.74).CTLA4expression was significantly increased in stage III tumors (P = 1.32e-04), while no differences were observed for other ICB-related genes. Metabolic pathway activity was significantly enriched in stage IV tumors (P = 0.004), whereas several immune-related KEGG pathways were enriched in stage III. Stage IV tumors had significantly increased macrophage infiltration (P = 0.0214), and stage III tumors had a significantly higher proportion of CD4 + T cells (P = 0.017). CD4 + T cells were also relatively more abundant inEGFR-mutant tumors vs. wild-type (P = 0.0081).

Conclusion

Directly comparing the TIMEs of stage III and IV NSCLC, these results carry implications for further studies of ICB response in non-resectable stage III NSCLC and guide further research of prognostic biomarkers and therapeutic targets.
Do anticoagulants impact the “in-house mortality” after surgical treatment of proximal femoral fractures—a multivariate analysis
Authors: Fenwick Annabel , Pfann Michael , Mayr Jakob , Antonovska Iana , Wiedl Andreas , Nuber Stefan , Förch Stefan , Mayr Edgar
Published: July 2022

Purpose

The prevalence of proximal femur fractures is increasing with rising population age. Patients are presenting with more comorbidities. Anticoagulants create a challenge for the necessary early surgical procedure (osteosynthesis or arthroplasty). Our aim was to investigate the influence of anticoagulants on in-house mortality after surgical treatment of proximal femoral fractures.

Methods

A retrospective single-centre study was conducted including 1933 patients with an average age of 79.8 years treated operatively for a proximal femoral fracture between January 2016 and June 2020. One treatment protocol was performed based on type of anticoagulant, surgery, and renal function. Patient data, surgical procedure, time to surgery, complications and mortality were assessed.

Results

On average, patients with anticoagulants had a delay to surgery of 41.37 hours vs 22.1 hours for patients without (p < 0.000). Anticoagulants were associated with the occurrence of complications. The total complication rate was 22.4%. Patients with complications showed a prolonged time to surgery in comparison to those without (28.9 h vs 24.9 h; p < 0.00). In-house mortality rate was 4% and twice as high for patients on anticoagulants (7.7%; p < 0.00). Whilst there was no significant difference in the mortality rate between surgery within 24 and 48 hours (2.9% vs. 3.8%; p < 0.535), there was a significant increase in mortality of patients waiting more than 48 hours (9.8%; p < 0.001).

Conclusions

Pre-existing anticoagulant therapy in patients with proximal femur fractures is associated with a higher mortality rate, risk of complications and prolonged hospital stay. Further influential factors are age, gender, BMI and time to surgery.
Atomic and microstructural origin of banded colours in purple-blue variety of agate from Yozgat Province, Turkey
Authors: Lorenzi Roberto , Zullino Andrea , Gagliardi Valentina , Prosperi Loredana , Paleari Alberto , Adamo Ilaria
Published: July 2022

Agates from Yozgat province are appreciated on the gem market for their white and purple-blue banded colours. In this study, we present a detailed investigation aimed at the identification of the atomic and structural origin of this peculiar colouration of chalcedony. X-ray diffraction and Raman spectroscopy revealed the presence of fine grains of quartz and moganite with a preferential accumulation of the latter in the blue bands. Near-infrared diffuse absorption spectra show overtones of hydroxyls vibrations at 1425, 1900, and 2250 nm. In the visible, the broad absorption at about 500 nm, as well as its behaviour at low temperatures, is compatible with the optical activity of iron impurities in quartz matrices, such as that observed in amethysts. Peak intensities and shapes are very similar for spectra collected in blue and white bands. Accordingly, trace-element composition from laser ablation inductively coupled mass spectrometry confirmed that the two regions have similar Fe content. The perceived changes in band colours are indeed originated by differences in microstructural arrangement and size of the grains visualised through scanning electron microscopy. White and blue stripes have grains of about 5 µm and 300 nm in size, respectively, resulting in an accentuated scattering component for the white bands. Therefore, the unique purple-blue shades typical of Yozgat agates are a combination of iron-related colour centres and scattering effect.