bluuebunny/crossref_metadata_2025 huggingface dataset:
Targeting drug‐tolerant cells: A promising strategy for overcoming acquired drug resistance in cancer cells
Authors: Song Xiaohai , Lan Yang , Zheng Xiuli , Zhu Qianyu , Liao Xuliang , Liu Kai , Zhang Weihan , Peng QiangBo , Zhu Yunfeng , Zhao Linyong , Chen Xiaolong , Shu Yang , Yang Kun , Hu Jiankun
Published: August 2023

Drug resistance remains the greatest challenge in improving outcomes for cancer patients who receive chemotherapy and targeted therapy. Surmounting evidence suggests that a subpopulation of cancer cells could escape intense selective drug treatment by entering a drug‐tolerant state without genetic variations. These drug‐tolerant cells (DTCs) are characterized with a slow proliferation rate and a reversible phenotype. They reside in the tumor region and may serve as a reservoir for resistant phenotypes. The survival of DTCs is regulated by epigenetic modifications, transcriptional regulation, mRNA translation remodeling, metabolic changes, antiapoptosis, interactions with the tumor microenvironment, and activation of signaling pathways. Thus, targeting the regulators of DTCs opens a new avenue for the treatment of therapy‐resistant tumors. In this review, we first provide an overview of common characteristics of DTCs and the regulating networks in DTCs development. We also discuss the potential therapeutic opportunities to target DTCs. Last, we discuss the current challenges and prospects of the DTC‐targeting approach to overcome acquired drug resistance. Reviewing the latest developments in DTC research could be essential in discovering of methods to eliminate DTCs, which may represent a novel therapeutic strategy for preventing drug resistance in the future.
Inverted gracilis muscle free flap with intraoral vascular anastomoses for facial reanimation in vessel depleted neck: A case report
Authors: De Cicco Davide , Bottini Gian Battista , Lizambri Daniele , Gaggl Alexander
Published: August 2023

The reinnervated gracilis muscle free flap represents a workhorse of facial reanimation. This procedure is carried out secondarily to parotid resections, due to advanced tumors that spread to the surrounding structures. Finding recipient vessels might be problematic if other reconstructive procedures are needed to address the defects. This paper describes a procedure to inset a reinnervated gracilis muscle free flap in a vessel depleted patient, through intraoral anastomoses to avoid venous interposition grafts. A 52‐year‐old man developed an advanced adenocarcinoma of the deep parotid lobe and underwent radical surgical excision including the mandibular ramus, condyle, and facial soft tissues (defect size: 8 cm × 4 cm). A secondary double‐flap reconstruction restored the mandibular defect and inset a cross‐face nerve graft. A third intervention finalized the facial reanimation with a 10 cm reinnervated gracilis muscle free flap. The gracilis flap inset was inverted resulting in the proximal flap (pedicle side) lying on the buccal aspect. This allowed vessel joining from the contralateral side via intraoral anastomoses. No complications occurred within and after the intervention. However, the adenocarcinoma relapsed before reinnervation of the gracilis. The patient also had distant brain and lung metastases and received best supportive care. The inverted gracilis muscle free flap may represent an option for attaining facial reanimation in vessel‐depleted patients avoiding long interposition venous grafts.
Men and women experience different barriers to care seeking for fecal incontinence
Authors: Moureau Madeline K. , Jones Lisa M. , Schmuhl Nicholas B. , Brown Heidi W.
Published: August 2023

Background

Despite effective treatments for fecal incontinence (FI), FI remains underdiagnosed and undertreated. This study sought to characterize and compare rates of, delays in, experiences with, and barriers to care seeking for FI among men and women.

Methods

This study was a secondary analysis of electronic survey data collected from adults with FI. The survey included the use of a validated instrument to assess FI severity and questions that now comprise a validated instrument for assessing barriers to care seeking for FI in women. Descriptive analyses characterized differences between men and women. χ2 testing for categorical variables and t‐testing for normally distributed continuous variables compared statistical differences.

Results

The sample (N = 548) was predominately female (84%), non‐Hispanic White (90%), and insured (96%), with a mean Vaizey score (13.4 ± 5.3) consistent with moderate or severe FI. Care seeking rates (p = 0.81) and symptom duration before care seeking (p = 0.23) did not differ between women and men, but women were more likely than men to be told that effective treatments exist; most male and female respondents who sought care were offered treatment. Very few respondents had been asked about FI by a healthcare provider. Whereas normative thinking, limited life impact, and believing that a healthcare provider could not help were more common barriers to care seeking among men, avoidance, fear, and discouragement were more common in women.

Conclusions

Men and women with FI seek care at similar rates and after experiencing symptoms for a similar duration of time. Very few patients with FI have been screened for it by a healthcare provider. Barriers to FI care seeking are different for women and men, and men are less likely than women to be informed about effective treatments by a healthcare provider.
Barriers to the implementation of virtual care programmes for patients with chronic wounds: Qualitative empirical research
Authors: Babaei Nasib , Zamanzadeh Vahid , Valizadeh Leila , Lotfi Mojgan , Kousha Ahmad , Samad‐Soltani Taha , Avazeh Marziyeh
Published: August 2023

Aim

To assess the barriers to the implementation of virtual care for patients with chronic wounds from wound therapists' perspective.

Design

A qualitative study.

Methods

The study was conducted in two consecutive phases: (1) literature review, (2) descriptive qualitative study. In the first phase, texts published in English until 2023 were identified using international databases. The entire text of the selected studies was evaluated independently by two reviewers. Data analysis was carried out using textual content analysis. In the second phase of the study, twelve participants from Iranian wound care clinics participated. Data were collected through focus group discussion and analysed using conventional content analysis. Integration of both phases was conducted in the data analysis stage.

Results

The most important barriers in providing virtual care to patients with chronic wounds were identified into five categories including lack of policymaking in virtual care, ethical challenges in virtual information and communication technology, social, economic and cultural issues, IT users' insufficient knowledge and limitation of virtual care scope of practice.

Conclusion

The findings of the present study identified different barriers in the implementation of virtual care for patients with chronic wounds. In order to successfully develop a virtual care programme, it is necessary to adopt suitable policies regarding information and communication technology, provide the necessary legal frameworks, assign an adequate budget and consider the ethical, cultural, social and social issues.

Implications for the Profession and/or Patient Care

Identifying barriers to developing a virtual care programme will help manage patients with chronic wounds at home.

Impact

This study accurately identifies barriers to providing virtual care for patients with chronic wounds and helps plan to address these barriers and facilitate the development of a virtual care programme for these patients at home.

Reporting Method

This research has adhered to the SRQR reporting guideline.

No Patient or Public Contribution

The involvement of patients or the public in the design, or conduct, or reporting, or dissemination plans of this research was not suitable.
Fabrication and characterization of epoxidized natural rubber nanocomposites reinforced with mercapto‐functionalized nanozirconia filler
Authors: Toiserkani Hojjat
Published: August 2023

The objective of this study was to develop a new type of nanocomposite material by reinforcing epoxidized natural rubber (ENR) through the integration of mercapto‐functionalized nanozirconia (SH‐ZrO2 NPs) synthesized using a ring‐opening reaction. The ENR was prepared through the epoxidation of natural rubber (NR) using in situ generated performic acid from formic acid and hydrogen peroxide. The SH‐ZrO2 NPs were pretreated and systematically embedded into the ENR matrix via a latex‐casting process, resulting in ENR/SH‐ZrO2 nanocomposites with enhanced properties. To prevent the accumulation of nanofillers in the ENR matrix, the surface of the nanozirconia was treated with 3‐(mercaptopropyl)trimethoxysilane (MTS) to create mercapto‐terminated ZrO2 NPs (SH‐ZrO2 NPs) that were covalently attached to the ENR chains. The presence of MTS on the surface of the nanozirconia was confirmed by FTIR and thermogravimetric analysis (TGA) analyses. Structural and morphological characterization of the resulting nanocomposites was performed using standard techniques such as x‐ray diffraction (XRD), scanning electron microscopy (SEM), and TGA. The morphological studies indicated a uniform distribution of SH‐ZrO2 NPs throughout the ENR matrix. Furthermore, TGA analysis revealed that the thermal stability of the nanocomposites was improved, as evidenced by a shift in the decomposition temperature to a higher value compared to neat ENR. Overall, this work demonstrates the potential of SH‐ZrO2 NPs as an effective reinforcing agent in ENR‐based nanocomposites, with improved thermal stability and homogeneity.

Highlights

Enhanced nanocomposite properties: Integration of mercapto‐functionalized nanozirconia improves the performance of epoxidized natural rubber (ENR) materials.

Innovative synthesis approach: SH‐ZrO2 NPs synthesized via ring‐opening reaction offer a novel method for reinforcing ENR matrices.

Improved thermal stability: ENR/SH‐ZrO2 nanocomposites exhibit higher decomposition temperatures, indicating enhanced thermal stability.

Uniform dispersion: Morphological studies confirm the uniform distribution of SH‐ZrO2 NPs throughout the ENR matrix.

Promising reinforcing agent: SH‐ZrO2 NPs demonstrate their potential as an effective filler for ENR‐based nanocomposites, enhancing homogeneity and performance.
Implementation of risk minimization measures to reduce the risk of tuberculosis among tumor necrosis factor medication users
Authors: Al‐Fadel Nouf , Almutairi Abdulaali , Aldhirgham Tahrir , Abuesba Laila , Alrwisan Adel , Alharbi Fawaz
Published: August 2023

Purpose

To examine the adherence to risk minimization measures (RMMs) in newly treated patients with anti‐tumor necrosis factor‐alpha (anti‐TNF‐α) medications at one of the largest tertiary care hospitals in Saudi Arabia.

Methods

We included patients who had at least one prescription of infliximab or adalimumab. The index date was the first recorded date of infliximab or adalimumab prescription. New users of anti‐TNF‐α were divided into pre‐ and post‐RMM implementation groups. The outcome of interest was the proportion of patients that received tuberculosis (TB) screening, including a chest X‐ray (CXR) or a QuantiFERON test within 1 month prior to the index date.

Results

A pre‐post RMM implementation comparison of TB screening among infliximab users showed a significant increase in the rates of CXR tests (from 7.5% before RMM implementation to 13.8% after RMM implementation, p < 0.001) and the rates of QuantiFERON tests (4.5% before RMM implementation to 24.1% after RMM implementation, p < 0.001). RMMs were introduced to the study site at the same time as adalimumab was approved and the proportion of patients receiving TB screening was 25.2%.

Conclusion

TB screening prior to initiation of infliximab or adalimumab was not optimal. However, we noted an improvement in TB screening after the implementation of RMMs for infliximab. Future research may address reasons for low adherence to testing requirements for TB prior to initiation of anti‐TNF‐α medications.
International consensus recommendations for the use of prolonged‐infusion beta‐lactam antibiotics: Endorsed by the American College of Clinical Pharmacy, British Society for Antimicrobial Chemotherapy, Cystic Fibrosis Foundation, European Society of Clinical Microbiology and Infectious Diseases, Infectious Diseases Society of America, Society of Critical Care Medicine, and Society of Infectious Diseases Pharmacists: An executive summary
Authors: Hong Lisa T. , Downes Kevin J. , FakhriRavari Alireza , Abdul‐Mutakabbir Jacinda C. , Kuti Joseph L. , Jorgensen Sarah , Young David C. , Alshaer Mohammad H. , Bassetti Matteo , Bonomo Robert A. , Gilchrist Mark , Jang Soo Min , Lodise Thomas , Roberts Jason A. , Tängdén Thomas , Zuppa Athena , Scheetz Marc H.
Published: August 2023

Intravenous β‐lactam antibiotics remain a cornerstone in the management of bacterial infections due to their broad spectrum of activity and excellent tolerability. β‐lactams are well established to display time‐dependent bactericidal activity, where reductions in bacterial burden are directly associated with the time that free drug concentrations remain above the minimum inhibitory concentration (MIC) of the pathogen during the dosing interval. In an effort to take advantage of these bactericidal characteristics, prolonged (extended and continuous) infusions (PI) can be applied during the administration of intravenous β‐lactams to increase time above the MIC. PI dosing regimens have been implemented worldwide, but implementation is inconsistent. We report consensus therapeutic recommendations for the use of β‐lactam PI developed by an expert international panel with representation from clinical pharmacy and medicine. This consensus guideline provides recommendations regarding pharmacokinetic and pharmacodynamic targets, therapeutic drug monitoring considerations, and the use of PI β‐lactam therapy in the following patient populations: severely ill and nonseverely ill adult patients, pediatric patients, and obese patients. These recommendations provide the first consensus guidance for the use of β‐lactam therapy administered as PIs and have been reviewed and endorsed by the American College of Clinical Pharmacy (ACCP), the British Society for Antimicrobial Chemotherapy (BSAC), the Cystic Fibrosis Foundation (CFF), the European Society of Clinical Microbiology and Infectious Diseases (ESCMID), the Infectious Diseases Society of America (IDSA), the Society of Critical Care Medicine (SCCM), and the Society of Infectious Diseases Pharmacists (SIDP).
Surface activation of thin polyvinyl alcohol films by atmospheric pressure plasma jet: Influence of electron temperature
Authors: Lamichhane Prajwal , Acharya Tirtha R. , Park JaeWoo , Amsalu Kirubel A. , Park Byoungchoo , Choi Eun Ha
Published: August 2023

This study investigates the effects of nonthermal plasma characteristics on surface treatments of polyvinyl alcohol with various diagnostics such as Raman spectroscopy, work of adhesion, optical emission spectroscopy, and current–voltage measurements. Our findings demonstrate the importance of controlling the plasma's electron temperature and density to achieve the desired surface treatment outcomes. We show that plasma jets with varying electron temperatures are more appropriate for different surface treatments, with high electron temperatures than 1.1 eV suitable for functional group (C═O) insertion abiding macro‐scale surface roughness and low electron temperatures for plasma etching, which increased surface roughness significantly. Plasma electron temperatures between 1.1 and 1.3 eV are best for treatment as higher ones cause bond breaking while lower ones would etch the surface.
The effect of transcranial direct current stimulation associated with video game training on the postural balance of older women in the community: A blind, randomized, clinical trial
Authors: Corrêa Fernanda Ishida , Kunitake Andre Issao , Segheto Wellington , Duarte de Oliveira Max , Fregni Felipe , Ferrari Corrêa João Carlos
Published: August 2023

Background

Falls are frequent in older adults and can cause trauma, injury, and death. Fall prevention with virtual reality presents good results in improving postural control. Transcranial Direct Current Stimulation (tDCS) has been used with the same aim; however, the combination of the two techniques has still been little studied.

Purpose

To assess whether tDCS can enhance the effect of video game training (VGT) on improving the postural balance of healthy older women.

Method

A blinded, randomized, controlled clinical trial was conducted with 57 older women who were randomized to three balance training groups: Control Group (VGT), Anodal Group (VGT combined with anodic tDCS‐atDCS), and Sham Group (VGT combined with sham tDCS‐stDCS). Balance training was performed twice a week for four weeks, totalizing eight 20‐min sessions using VGT associated with tDCS. Postural balance was assessed pre‐and post‐training and 30 days after the end of the eight sessions using the Mini‐Balance Evaluation Systems Test.

Results

Compared to pre‐intervention the Mini BEST test increased similarly in the three groups in post‐intervention (control: pre 23.7 ± 2.8 to post 27.0 ± 2.2; anodal: pre 24.4 ± 1 to post 27.7 ± 0.8 and sham: pre 24.2 ± 1.9 to post 26.5 ± 1.6; p < 0.001) and follow‐up (control: pre 23.7 ± 2.8 to follow‐up 26.8 ± 2.3; anodal: pre 24.4 ± 1 to follow‐up 27.3 ± 1.4 and sham: pre 24.2 ± 1.9 to follow‐up 26.8 ± 1.5; p < 0.001).

Conclusion

There was an improvement in the postural balance of the three training groups that were independent of tDCS.

Discussion

Some studies have shown the positive tDCS effects associated with other tasks to improve balance. However, these results convey the effects of only anodic‐tDCS compared to sham‐tDCS. Possibly, the effect of VGT surpassed the tDCS effects, promoting a ceiling effect from the combination of these two therapies. However, studies with other therapies combined with tDCS for older adults deserve to be investigated, as well as in frail older people.
RNA tertiary structure prediction using RNAComposer in CASP15
Authors: Sarzynska Joanna , Popenda Mariusz , Antczak Maciej , Szachniuk Marta
Published: August 2023

As CASP15 participants, in the new category of 3D RNA structure prediction, we applied expert modeling with the support of our proprietary system RNAComposer. Although RNAComposer is primarily known as an automated web server, its features allow it to be used interactively, for example, for homology‐based modeling or assembling models from user‐provided structural elements. In the paper, we present various scenarios of applying the system to predict the 3D RNA structures that we employed. Their combination with expert input, comparative analysis of models, and routines to select representative resultant structures form a ready‐for‐reuse workflow. With selected examples, we demonstrate its application for the in silico modeling of natural and synthetic RNA molecules targeted in CASP15.
Advancing RNA 3D structure prediction: Exploring hierarchical and hybrid approaches in CASP15
Authors: Li Jun , Zhang Sicheng , Chen Shi‐Jie
Published: August 2023

In CASP15, we used an integrated hierarchical and hybrid approach to predict RNA structures. The approach involves three steps. First, with the use of physics‐based methods, Vfold2D‐MC and VfoldMCPX, we predict the 2D structures from the sequence. Second, we employ template‐based methods, Vfold3D and VfoldLA, to build 3D scaffolds for the predicted 2D structures. Third, using the 3D scaffolds as initial structures and the predicted 2D structures as constraints, we predict the 3D structure from coarse‐grained molecular dynamics simulations, IsRNA and RNAJP. Our approach was evaluated on 12 RNA targets in CASP15 and ranked second among all the 34 participating teams. The result demonstrated the reliability of our method in predicting RNA 2D structures with high accuracy and RNA 3D structures with moderate accuracy. Further improvements in RNA structure prediction for the next round of CASP may come from the incorporation of the physics‐based method with machine learning techniques.
Analysis of accidents in chemistry/chemical engineering laboratories in Korea
Authors: Kim Jong Gu , Jo Han Jin , Roh Young Hee
Published: August 2023

This is the first study to statistically analyze all chemical laboratory accidents in South Korea during 2015–2021 to examine the relationship among accident types and causes, damage types, and damaged areas. The data included accidents with injury requiring treatment for more than three days, following the standards of the Act on the Establishment of Safe Laboratory Environment. Frequency analysis was conducted on the current status of each variable, and a cross‐tabulation analysis identified the associations among them. The results identified 1380 laboratory accidents, with 342 chemistry/chemical engineering accidents. Chemical accidents were categorized as fires, explosions, and spills according to accident type; spills exhibited the highest frequency (69.0%) and were mostly caused by inadequate handling of chemicals (62.5%). Most explosions (62.2%) and fires (52.2%) were caused by abnormal/runaway reactions. Burn damage was high in all accident types, especially spills (76.1%). The face was frequently damaged across all accident types, while explosions damaged multiple areas. Several safety management measures are proposed to prevent/reduce spills, explosions, fires, and damage based on the results. The results can help researchers develop new protective technologies for safety in chemistry/chemical engineering laboratories.
Point mutations including a novel Pro‐197‐Phe mutation confer cross‐resistance to acetolactate synthase (ALS) inhibiting herbicides in Lactuca serriola in Australia
Authors: Merriam Alicia B , Malone Jenna M , Hereward James P , Gill Gurjeet , Preston Christopher
Published: August 2023

BACKGROUND

Control of prickly lettuce has become increasingly difficult for lentil growers in southern Australia because of widespread resistance to common herbicides, a lack of alternative herbicide options and the prolific production of highly mobile seed. This study aimed to quantify acetolactate synthase (ALS)‐inhibiting herbicide resistance in the Mid North (MN) and Yorke Peninsula (YP) of South Australia, characterize the resistance mutations present and investigate population structure and gene flow in this species.

RESULTS

Resistance was identified in all populations tested, with average survival of 92% to chlorsulfuron and 95% to imazamox + imazapyr. Five different amino acid substitutions were identified at proline 197 of the ALS gene. There was no significant difference in the median lethal dose (LD50) between plants with these five different substitutions when treated with metsulfuron‐methyl; however, the imidazolinone resistance level was higher in plants with a phenylalanine substitution and lower in plants with a serine. Population structure based on 701 single nucleotide polymorphisms and 271 individuals provided evidence for both independent evolution of the same mutation in different populations, as well as frequent short‐ to medium‐distance dispersal accompanied by occasional long‐distance dispersal events. The overall inbreeding coefficient (FIS) was calculated at 0.5174, indicating an intermediate level of outcrossing despite the cross‐pollination experiment showing only low outcrossing. In the structure analyses, most individuals from YP were assigned to a single cluster, whereas most individuals from MN were assigned 50% to each of two clusters, indicating some genetic differences between these two regions, but also evidence for dispersal between them.

CONCLUSIONS

Use of imidazolinone herbicides has selected for mutations conferring higher levels of resistance, such as the Pro‐197‐Phe mutation, and resulted in further spread of resistance in this species. © 2023 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
A comprehensive evaluation in clinic and physiologically‐based pharmacokinetic modeling and simulation to confirm lack of cytochrome P450–mediated drug–drug interaction potential for pomotrelvir
Authors: Yang Ziping , Rioux Nathalie , Vincent Ludwig , Jones Hannah M. , Cha David , Plummer Andrew , Wilfret David , Kearney Brian P.
Published: August 2023

Pomotrelvir is a new chemical entity and potent direct‐acting antiviral inhibitor of the main protease of coronaviruses. Here the cytochrome P450 (CYP)–mediated drug–drug interaction (DDI) potential of pomotrelvir was evaluated for major CYP isoforms, starting with in vitro assays followed by the basic static model assessment. The identified CYP3A4‐mediated potential DDIs were evaluated clinically at a supratherapeutic dose of 1050 mg twice daily (b.i.d.) of pomotrelvir, including pomotrelvir coadministration with ritonavir (strong inhibitor of CYP3A4) or midazolam (sensitive substrate of CYP3A4). Furthermore, a physiologically‐based pharmacokinetic (PBPK) model was developed within the Simcyp Population‐based Simulator using in vitro and in vivo information and validated with available human pharmacokinetic (PK) data. The PBPK model was simulated to assess the DDI potential for CYP isoforms that pomotrelvir has shown a weak to moderate DDI in vitro and for CYP3A4 at the therapeutic dose of 700 mg b.i.d. To support the use of pomotrelvir in women of childbearing potential, the impact of pomotrelvir on the exposure of the representative oral hormonal contraceptive drugs ethinyl estradiol and levonorgestrel was assessed using the PBPK model. The overall assessment suggested weak inhibition of pomotrelvir on CYP3A4 and minimal impact of a strong CYP3A4 inducer or inhibitor on pomotrelvir PK. Therefore, pomotrelvir is not anticipated to have clinically meaningful DDIs at the clinical dose. These comprehensive in vitro, in clinic, and in silico efforts indicate that the DDI potential of pomotrelvir is minimal, so excluding patients on concomitant medicines in clinical studies would not be required.
A balanced model of a hurricane vortex coupled to a boundary layer
Authors: Beare Robert J. , Cullen Mike J. P.
Published: August 2023

The boundary layer plays a key role in several aspects of hurricane dynamics. Here we focus on its contribution to the balanced circulation. Previous studies, whilst including centrifugal terms, have not included an explicit balance in the boundary layer. Here, we improve the balanced theory to include an Ekman balance, the so‐called frictional axisymmetric vortex (FAV). This approach is analogous to semigeostrophic theory that includes realistic boundary‐layer diffusion: semigeotriptic (SGT) theory. We formulate the FAV for an axisymmetric system in cylindrical polar coordinates. We then derive a Sawyer–Eliassen equation for the vertical circulation. Example solutions for idealised hurricane‐scale and synoptic‐scale vortices are compared.
Defect Induced Unconventional Ferromagnetism in Au Intercalated Bi2Se3 Nanocrystals for Spintronic Applications
Authors: Das Soumendra Kumar , Sahoo Utkalika P. , Das Bidyadhar , Ghorai Gurupada , Samal Prasanjit , Sahoo Pratap K.
Published: August 2023

Breaking time‐reversal symmetry through magnetic impurities has been a useful strategy for achieving exotic physical phenomena in topological insulators for a long time. In contrast, reports on achieving ferromagnetism in topological insulators by introducing non‐magnetic elements are very scarce. The present article illustrates Au ion implantation as an alternative tool to study the structural and magnetic properties in the Bi2Se3 nanocrystals grown by the chemical vapor deposition. The as‐grown pristine Bi2Se3 exhibits triangular and hexagonal plate‐like morphology, which undergoes structural distortion with increased Au ions. The room temperature Raman spectra show defect‐induced phonon softening with ion fluence. The non‐magnetic Bi2Se3 exhibit room temperature ferromagnetic hysteresis that originates from Bi vacancies which is verified from the density functional theory (DFT)calculations. The incorporation of Au ions initially decreases the magnetic moment up to the fluence 1 × 1014 ions cm−2 and enhances at higher fluences due to the formation of Au nanoclusters. The experimental and DFT results suggest a competition between the Se “4p” states and Au “5d” states for the non‐monotonic behavior of magnetic properties. The present work on Au intercalation in Bi2Se3 can pave the way to design artificial topological insulator devices for potential technological applications for future spintronics and quantum computations.
Grassland degradation induces high dietary niche overlap between two common livestock: cattle and sheep
Authors: Xu Man , Song Yueqing , Zhou Yipeng , Wang Yao , Xu Tongtong , Zhao Xuan , Li Zhiqiang , Wang Ling
Published: August 2023

Introduction

Diet selection of grazing livestock is one of the critical factors affecting the diversity and composition of plant communities in grasslands, with consequent impacts for ecosystem functioning. Co‐grazing of multiple livestock species could create additive or complementary effects on plant communities due to diet overlap or differentiation among livestock species. However, there is only limited knowledge about diet overlap and differentiation of co‐occurring livestock species and whether or how these diet characteristics change with grassland degradation.

Materials and Methods

We experimentally test the diets of two commonly co‐occurring livestock species (cattle and sheep) and the dietary niche partitioning/overlap between them in non‐degraded, moderately and severely degraded grasslands.

Results

Cattle exhibited broader diet than sheep, and diet overlap between species was lower in non‐degraded grasslands. As grassland degradation increased the availability of annual plants, interspecific niche overlap between cattle and sheep gradually increased, and cattle suffered a resulting dietary niche compression. Sheep maintained a relatively narrow and constant dietary breadth.

Conclusion

The increasing dietary niche overlap between livestock species with increasing extent of grassland degradation indicated increased additive effects of cattle and sheep co‐grazing on plant community, and thus stronger effects on plant community composition and diversity.
Catalytic Chemical Vapor Deposition Methodology for Carbon Nanotubes Synthesis
Authors: Vir Singh Man , Kumar Tiwari Ajay , Gupta Rajeev
Published: August 2023

Carbon nanomaterial is a smart material of the 21stcentury. This review encompasses various studies involved in carbon nanotube synthesis (CNTs) (Single and multi‐walled) using the catalytic chemical vapor deposition method (CVD). Due to their structural features, the promising branch of nanotechnology is that CNTs possess electrical, magnetic, thermal, chemical, mechanical, and optical properties. 90 to 99 % CNTs were synthesized by the CVD method (Tip growth model and Base growth model) while 80 to 80 % were by laser ablation and only 70 % by arc discharge methods. In CVD method has used a gaseous phase hydrocarbon to pass through a tube‐shaped reactor in the presence of various catalysts at 500–1000 °C to form CNTs. This is one of the significant advantages as compared to other growth methodologies. Further, various parameters responsible for CNTs production are also explored. By comparing hydrocarbons such as methane, graphite, and coal, coal is an abundant and economically viable carbon source.
Azide‐Alkyne Cycloaddition Reaction Catalyzed by Cu(II) Complexes: Studies on the effect of Different Ligand Systems
Authors: Kumari Sheela , Singh Sain , Ghosh Kaushik
Published: August 2023

A series of bidentate ligands L1–L6 (where L1=2‐(2‐(diphenylmethylene)‐1‐phenylhydrazinyl)pyridine, L2=(E)‐2‐(2‐benzylidene‐1‐phenylhydrazinyl)pyridine, L3=(E)‐2‐(2‐(4‐methoxybenzylidene)‐1‐phenylhydrazinyl)pyridine, L4=(E)‐2‐(2‐(4‐chlorobenzylidene)‐1‐phenylhydrazinyl)pyridine, L5=(E)‐2‐(2‐(4‐nitrobenzylidene)‐1‐phenylhydrazinyl)pyridine, L6=(E)‐N,N‐dimethyl‐4‐((2‐phenyl‐2‐(pyridin‐2‐yl)hydrazono)methyl)aniline) were synthesized and characterized using reported literature.[1–4] Ligands were reacted with Cu(NO3)2 metal salt to synthesize metal complexes [Cu(L1‐6)(ONO2)(H2O)]NO3 i. e., (C1–C6). Metal complexes were characterized by IR, UV‐Visible, TGA and ESI‐MS spectral methods. The molecular structure of complex C2 was analyzed by single crystal X‐ray technique. Complexes were employed as catalysts to perform click reaction. The catalytic reaction was also observed in situ by reacting ligands with Cu(NO3)2 metal salt in presence of sodium ascorbate. The role of substituents present in the ligand frame of metal complexes were studied, and a probable mechanism was proposed.
Ring‐Opening Cross‐Coupling/Cyclization Reaction of Cyclopropanols with Organic Compounds
Authors: Doraghi Fatemeh , Pegah Aledavoud Seyedeh , Fakhrioliaei Azadeh , Larijani Bagher , Mahdavi Mohammad
Published: August 2023

Cyclopropanols, due to their particular chemistry, can participate in various synthetic reactions with retention or cleavage of the strained three‐membered ring. Direct cross‐coupling ring‐opening reaction of such molecules access to organic compounds, such as ketones has great importance in medicinal chemistry and material sciences. Hence, the coupling reaction/cyclization ring‐opening of cyclopropanols for constructing new valuable molecules in the presence of a transition metal catalyst or under metal‐free conditions is described in this context. The features of the reactions are discussed, and the mechanisms of the challenging reactions are highlighted.
Design of Acetylcholinesterase Inhibitors as Promising Anti‐Alzheimer's Agents Based on QSAR, Molecular Docking, and Molecular Dynamics Studies of Liquiritigenin Derivatives
Authors: Nour Hassan , Hashmi Md Amiruddin , Belaidi Salah , Errougui Abdelkbir , El Kouali Mhammed , Talbi Mohammed , Chtita Samir
Published: August 2023

Cholinesterase inhibitors are promising drugs for the symptomatic treatment of Alzheimer's disease. In the current study, we explored the quantitative structure activity relationship (QSAR) of a series of Liquiritigenin derivatives recently assessed for their anti‐acetylcholinesterase activity. The multiple linear regression was applied to establish a QSAR model relating the biological activities of the studied compounds to their molecular descriptors. The QSAR model quality was evaluated by adopting Golbraikh and Tropsha's criteria. The obtained results highlight the fact that the developed model is perfectly valid (MSE=0.038; R2=0.789; R2adj=0.747; Q2CV=0.670; F=18.751) and exhibit high predictive power (R2test=0.760). Besides, Balaban Index (J), total energy (ET), dipole moment (μ) and electrophilicity index (ω) were identified to be the most relevant descriptors governing the anti‐acetylcholinesterase activity. By analyzing these molecular features, new Liquiritigenin derivatives with enhanced anti‐acetylcholinesterase activity were designed. Moreover, both molecular docking and molecular dynamics were performed to support the obtained results. In addition, the pharmacokinetics properties corresponding to the designed molecules were estimated. As a result, the compounds D10 and D13 were found to possess good pharmacokinetics properties and predicted to form stable complexes with the acetylcholinesterase protein, supporting their use as anti‐Alzheimer drug candidates.
Design and Synthesis of Novel 1‐((1‐Phenyl‐1H‐1,2,3‐triazol‐4‐yl)methyl)pyridin‐2(1H)‐one Derivatives
Authors: Keskin Selbi
Published: August 2023

The synthesis of a new class of compounds, namely 1‐((1‐phenyl‐1H‐1,2,3‐triazol‐4‐yl)methyl)pyridin‐2(1H)‐one derivatives starting from 2‐hydroxynicotinic acid was reported. Initially, the carboxylic acid functionality connected to the pyridinone ring was converted to either the ester, amide or aldehyde functionality to obtain the precursor for the propargylation step. The incorporation of a propargyl group into the nitrogen atom of pyridinones was achieved in the presence of K2CO3 as a base. Different organic azides were also synthesized starting from the corresponding aniline derivatives. To obtain target molecules, the facile click cycloaddition reactions of alkynes with aryl azide derivatives in the presence of copper(I) catalyst were applied. Using this protocol, novel 1‐((1‐phenyl‐1H‐1,2,3‐triazol‐4‐yl)methyl)pyridin‐2(1H)‐one derivatives with different substitution patterns were prepared in good to excellent yields under the mild reaction conditions. The structures of the compounds were confirmed by 1D and 2D NMR, FTIR, and HRMS analysis data. Overall, this protocol offers a straightforward method for synthesizing these novel compounds.
Computational Study of Metal‐Organic Frameworks for Hydrogen Sulfide Adsorption: Grand Canonical Monte Carlo and Molecular Dynamics Simulations
Authors: Meng Junqing , Zhou Zihan , Wang Jie , Liang Xin , Fu Hao , Zhan Yunting , Nie Baisheng
Published: August 2023

Hydrogen sulfide (H2S) is a highly toxic, and flammable acid gas that is widely present in confined spaces. However, conventional adsorption materials are inefficient and have poor reuse properties. Metal‐organic frameworks (MOFs) show potential viability as novel materials in gas adsorption. Herein, mainstream MOFs were investigated based on molecular simulation techniques to explore the differences contributing to H2S adsorption. The adsorption process of H2S in MOFs was simulated by Grand Canonical Monte Carlo (GCMC) method, and the diffusion behavior was investigated based on molecular dynamics (MD) simulations. The results showed that the interaction energy and isosteric heat of adsorption were important criteria for determining the adsorption performance of H2S. The regulation of open metal sites could help to further enhance the adsorption of H2S, and the pore structure of MOFs affected the capture of H2S. A higher self‐diffusion rate implies faster H2S capture. Hydrogen bonds affect the trapping efficiency of MOFs for H2S and the relative positions of ligands in the benzene ring cause subtle differences in adsorption. This study provides design strategies for the improvement of new high‐performing MOFs for H2S adsorption in confined spaces.
A Lysine‐Based System for CO2 Capture and Catalytic Utilization to Produce Formates: Irreproducibility and Conflicting Reactivity
Authors: Wei Duo , Kotwica David , Nardi Giulia , Moazezbarabadi Ayeshe , Spannenberg Anke , Ludwig Ralf , Junge Henrik , Beller Matthias
Published: August 2023

Recently, we have investigated the amino acid L‐lysine promoted CO2 capture and in‐situ hydrogenation to produce formate applying ruthenium‐ and manganese‐based catalysts (Chem. Sci. 2021, 12, 6020, Nature Energy 2022, 7, 438). Noteworthy, following this process CO2 can be captured from ambient air and directly converted to formate (TON>50,000). In this Comment, we report how hydrochloride impurities in the amino acid affect the CO2 capture efficiency and therewith lead to an ostensibly different behaviour of D‐ and L‐lysine in the CO2 capture. The results demonstrate the importance of careful analysis of all educts.
A Simple Electroanalytical Method for Detecting Carminic Acid in Foods through a Glassy Carbon Electrode Modified with Chitosan in the Presence of Allura Red
Authors: Nagles Edgar , Rodríguez María A. , Flores‐Velasquez Gabriela , Maldonado García Holger Jelimer , Hurtado John J.
Published: August 2023

In this report, a new method involving glassy carbon electrodes modified with chitosan (Cs) was tested for the detection of carminic acid (CA) in the presence of allure red by square wave voltammetry. The modified electrode (Cs/GCE) presented activity toward the oxidation of CA at potential values less than 0.3 V The signal is generated from the oxidation of carboxylic acid in the chemical structure of CA. Compared to that of the unmodified electrode, the anodic peak current of the Cs/CGE electrode increased by more than 500 %, and the oxidation potential shifted to a lower potential. This result indicates that the sensitivity increases and the energy to oxidize CA decreases with the Cs/GCE. The optimal parameters were pH 3.0 and PBS buffer, the square wave voltammetry with accumulation time was tACC 30 s, the accumulation potential was EACC 0.0 V, the oxidation signal was proportional to the concentration of CA between 0.99 and 10.90 μmol/L, and the detection limit was 0.20 μmol/L. The relative standard deviation (R.S. D) was 5.0 % using five different electrodes. The Cs/GCE was used for food samples spiked with CA with consistent results
A Post‐Spinel NaFeSnO4 as Novel Narrow Band Gap Photocatalyst for Visible Light Assisted Decomposition of Crystal Violet Dye
Authors: Kamble Ajit J. , Vhangutte Pravin P. , Shinde Deepali S. , Madhale Ruth A. , Bhange Pallavi D. , Tayade Shivaji N. , Patil Shivajirao R. , Bhange Deu S.
Published: August 2023

SnO2 is a wide bandgap photocatalyst, and Fe2O3 is susceptible to the recombination of photocharges produced is heterogenized in the form of NaFeSnO4. NaFeSnO4 with post‐spinel structure having one‐dimenisonal (1D) channel is explored first time as photocatalyst. Phase purity and structure of NaFeSnO4 was examined using X‐ray diffraction (XRD). Particle morphology, light absorption behavior, band‐gap energy estimation and surface area of NaFeSnO4 were evaluated using various instrumental techniques. Extent of charge separation and charge transfer was investigated using photoluminescence (PL) analysis and electrochemical impedance spectroscopy (EIS). Photocatalytic performance of NaFeSnO4 was examined for degradation of crystal violet dye by irradiating visible light. The photocatalytic properties of NaFeSnO4 are compared with the precursor oxides Fe2O3 and SnO2. It has been demonstrated first time that NaFeSnO4 is an efficient visible light active photocatalyst than Fe2O3 and SnO2 for degradation of crystal violet dye.
Constructing CoO/Mo2C Heterostructures with Interfacial Electron Redistribution Induced by Work Functions for Boosting Overall Water Splitting
Authors: Chen Han‐Yang , Yang Lei , Wang Rong‐Xu , Zhang Wen‐Jie , Liu Rui , Yun Yu‐Zhe , Wang Nan , Ramakrishna Seeram , Jiao Lifang , Long Yun‐Ze
Published: August 2023

Space charge transfer of heterostructures driven by the work‐function‐induced built‐in field can regulate the electronic structure of catalysts and boost the catalytic activity. Herein, an epitaxial heterojunction catalyst of CoO/Mo2C with interfacial electron redistribution induced by work functions (WFs) is constructed for overall water splitting via a novel top‐down strategy. Theoretical simulations and experimental results unveil that the WFs‐induced built‐in field facilitates the electron transfer from CoO to Mo2C through the formed “Co─C─Mo” bond at the interface of CoO/Mo2C, achieving interfacial electron redistribution, further optimizing the Gibbs free energy of primitive reaction step and then accelerating kinetics of hydrogen evolution reaction (HER). As expected, the CoO/Mo2C with interfacial effects exhibits excellent HER catalytic activity with only needing the overpotential of 107 mV to achieve 10 mA cm−2 and stability for a 60‐h continuous catalyzing. Besides, the assembled CoO/Mo2C behaves the outstanding performance toward overall water splitting (1.58 V for 10 mA cm−2). This work provides a novel possibility of designing materials based on interfacial effects arising from the built‐in field for application in other fields.
Active Site Engineering and Theoretical Aspects of “Superhydrophilic” Nanostructure Array Enabling Efficient Overall Water Electrolysis
Authors: Barik Sidharth , Kharabe Geeta Pandurang , Illathvalappil Rajith , Singh Chandrodai Pratap , Kanheerampockil Fayis , Walko Priyanka S. , Bhat Suresh K. , Devi R. Nandini , Vinod C. P , Krishnamurty Sailaja , Kurungot Sreekumar
Published: August 2023

The rational design of noble metal‐free electrocatalysts holds great promise for cost‐effective green hydrogen generation through water electrolysis. In this context, here, the development of a superhydrophilic bifunctional electrocatalyst that facilitates both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline conditions is demonstrated. This is achieved through the in situ growth of hierarchical NiMoO4@CoMoO4·xH2O nanostructure on nickel foam (NF) via a two‐step hydrothermal synthesis method. NiMoO4@CoMoO4·xH2O/NF facilitates OER and HER at the overpotentials of 180 and 220 mV, respectively, at the current density of 10 mA cm−2. The NiMoO4@CoMoO4·xH2O/NF ǁ NiMoO4@CoMoO4·xH2O/NF cell can be operated at a potential of 1.60 V compared to 1.63 V displayed by the system based on the Pt/C@NFǁRuO2@NF standard electrode pair configuration at 10 mA cm−2 for overall water splitting. The density functional theory calculations for the OER process elucidate that the lowest ΔG of NiMoO4@CoMoO4 compared to both Ni and NiMoO4 is due to the presence of Co in the OER catalytic site and its synergistic interaction with NiMoO4. The preparative strategy and mechanistic understanding make the windows open for the large‐scale production of the robust and less expensive electrode material for the overall water electrolysis.
High‐Performance Planar Field‐Emission Photodetector of Monolayer Tungsten Disulfide with Microtips
Authors: Tian Yan , Zeng Xiangjun , Xing Yang , Chen Jun , Deng Shaozhi , She Juncong , Liu Fei
Published: August 2023

Monolayer tungsten disulfide (ML WS2) is believed as an ideal photosensitive material due to its small direct bandgap, large exciton/trion binding energy, high carrier mobility, and considerable quantum conversion efficiency. Compared with other photosensitive devices, planar field emission (FE)‐type photodetectors with a full‐plane structure should simultaneously have rapider switching speed and lower power consumption. In this work, ML WS2 microtips are fabricated by electron beam lithography (EBL) way and used to construct a planar FE‐type photodetector. By optimization design, ML WS2 with three microtips can exhibit the maximum current density as high as  52 A cm−2 (@300 V µm−1), and the largest photoresponsivity is up to 6.8 × 105 A W−1 under green light irradiation, superior to that of many other ML transition metal dichalcogenide (TMDC) detectors. More interestingly, ML WS2 devices with microtips can effectively solve the contradictory problem between large photoresponsivity and rapid switching speed. The excellent photoresponse performances of ML WS2 with microtips should be attributed to their high carrier mobility, sharp emission edge, ultrahigh quantum yield, and unique planar FE device structure. Our research may shed new light on exploring the fabrication technology and photosensitive mechanism of two dimensional (2D) material‐based planar FE photodetectors.