bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mechanism of Synthesis of Tröger and Spiro‐Tröger Base Derivatives Starting from Naphthyl‐ and Anthracenylamines: A Computational Study
Authors: Dusso Diego , Lanza Priscila A. , Parise Alejandro R. , Havlík Martin , Tatar Ameneh , Chesta Carlos A. , Moyano E. Laura , Dolenský Bohumil , Vera D. Mariano A. 
Published: May 2023

AbstractTröger's bases (TB) have enormous applicability in different areas of science and technology. The mechanisms of reaction of different aminoaromatics with formaldehyde in acid media are described in depth using DFT calculations and model synthesis from our group. When different naphthylamines and anthracenylamine were used, a mixture of products was obtained, highlighting the corresponding TB, acridine and a novel isomer of TB, called SpiroTB, depending on the amino precursor and reaction conditions. Using methyl‐6‐amino‐naphthalene‐2‐carboxylate, ten possible synthesis pathways for TB, SpiroTB and acridine were explored thoroughly on their free energy surfaces. The most likely pathways were also evaluated for 2‐aminonaphthalene, 2‐aminoanthracene and 2‐methoxy‐6‐amino‐naphthalene. It was found that the first formaldehyde enters on a carbon ortho to the amino and the distribution of products is driven by the relative energies of the transition states required to form the methylene bridge between two aromatic carbons and/or between an ortho carbon and the nitrogen of the second aminoaromatic. The absence of spiroTB starting from 4‐bromoaniline was also explained.
5‐Styrylisoxazoles: π‐Conjugated System with Fluorescent Properties and Bioactivity
Authors: Sadovnikov Kirill S. , Vasilenko Dmitry A. , Gracheva Yulia A. , Grishin Yuri K. , Roznyatovsky Vitaly A. , Tafeenko Victor A. , Astakhova Nadezhda E. , Burtsev Ivan D. , Milaeva Elena R. , Averina Elena B. 
Published: May 2023

AbstractA simple two‐step protocol for the synthesis of 3‐aryl/hetaryl‐4‐nitro‐5‐styrylisoxazole was elaborated. A large series of novel 5‐styrylisoxazoles (36 compounds) containing various substituents at positions 3 and 5 of isoxazole cycle was obtained. The title compounds revealed fluorescent properties in visible region, possessing emission maximum up to 610nm. The effect of solvatochromism and chemosensor properties towards a number of metal cations were demonstrated. Cytotoxic activity against MCF‐7 (breast carcinoma), HCT‐116 (colon carcinoma), A549 (pulmonary carcinoma) and WI38 (fibroblasts from lung tissue) cell lines was tested and toxicity in the concentration range of 10–100 μM was found for several compounds.
Anti‐inflammatory Potential of 1,4‐Naphthoquinone Acyl Thiourea Hybrids on Lipopolysaccharide‐Activated Mammalian Macrophages, and Their Acid Dissociation Constants
Authors: Canatar Ceren , Türkben Havva , Efeoglu Cagla , Sari Hayati , Karasu Elize , Nural Yahya , Ayaz Furkan 
Published: May 2023

AbstractIn this study, seven new and known 1,4‐naphthoquinone acyl thiourea hybrids were synthesized and their molecular structures were confirmed by various analytical methods. These derivatives were tested for their anti‐inflammatory potential on the murine macrophages. Pro‐inflammatory cytokine production levels and cell viabilities were compared between the groups and with LPS positive control groups to determine the most potent anti‐inflammatory drug candidate. Our results suggest that these derivatives had anti‐inflammatory activity without exerting major cytotoxicity. Their future evaluation in inflammatory and autoimmune disease settings will be crucial for their possible utilization in the clinical setting. The acid dissociation constants of synthesized hybrids 1–7 were determined potentiometrically at 25.0±0.1 °C, at an ionic strength of 0.1 M NaCl in 20 % (v/v) DMSO – water hydro‐organic solvent mixture in an acidic medium. Three acid dissociation constants were calculated for each hybrid with the HYPERQUAD computer program using the data obtained as a result of potentiometric titrations under the specified conditions.
2D Ruddlesden–Popper Polycrystalline PerovskitePyro‐Phototronic Photodetectors
Authors: Wan Jiaxin , Yuan Hua , Xiao Zhixing , Sun Jia , Peng Yongyi , Zhang Dou , Yuan Xi , Zhang Jidong , Li Zhuan , Dai Guozhang , Yang Junliang 
Published: May 2023

AbstractTwo‐dimensional (2D) Ruddlesden–Popper (RP) layered halide perovskite has attracted wide attentions due to its unique structure and excellent optoelectronic properties. With inserting organic cations, inorganic octahedrons are forced to extend in a certain direction, resulting in an asymmetric 2D perovskite crystal structure and causing spontaneous polarization. The pyroelectric effect resulted from spontaneous polarization exhibits a broad prospect in the application of optoelectronic devices. Herein, 2D RP polycrystalline perovskite (BA)2(MA)3Pb4I13 film with excellent crystal orientation is fabricated by hot‐casting deposition, and a class of 2D hybrid perovskite photodetectors (PDs) with pyro‐phototronic effect is proposed, achieving temperature and light detection with greatly improved performance by coupling multiple energies. Because of the pyro‐phototronic effect, the current is ≈35 times to that of the photovoltaic effect current under 0 V bias. The responsivity and detectivity are 12.7 mA W−1 and 1.73 × 1011 Jones, and the on/off ratio can reach 3.97 × 103. Furthermore, the influences of bias voltage, light power density, and frequency on the pyro‐phototronic effect of 2D RP polycrystalline perovskite PDs are explored. The coupling of spontaneous polarization and light facilitates photo‐induced carrier dissociation and tunes the carrier transport process, making 2D RP perovskites a competitive candidate for next‐generation photonic devices.
Three Strategies in Engineering Nanomedicines for Tumor Microenvironment‐Enabled Phototherapy
Authors: He Shiliang , Jia Xiao , Feng Sai , Hu Junqing 
Published: May 2023

AbstractCanonical phototherapeutics have several limitations, including a lack of tumor selectivity, nondiscriminatory phototoxicity, and tumor hypoxia aggravation. The tumor microenvironment (TME) is characterized by hypoxia, acidic pH, and high levels of H2O2, GSH, and proteases. To overcome the shortcomings of canonical phototherapy and achieve optimal theranostic effects with minimal side effects, unique TME characteristics are employed in the development of phototherapeutic nanomedicines. In this review, the effectiveness of three strategies for developing advanced phototherapeutics based on various TME characteristics is examined. The first strategy involves targeted delivery of phototherapeutics to tumors with the assistance of TME‐induced nanoparticle disassembly or surface modification. The second strategy involves near‐infrared absorption increase‐induced phototherapy activation triggered by TME factors. The third strategy involves enhancing therapeutic efficacy by ameliorating TME. The functionalities, working principles, and significance of the three strategies for various applications are highlighted. Finally, possible challenges and future perspectives for further development are discussed.
Boron‐Doping Induced Electron Delocalization in Fluorophosphate Cathode: Enhanced Na‐Ion Diffusivity and Sodium‐Ion Full Cell Performance
Authors: Yu Hong , Gao Yan , Jing Hongbo , Wang Jinjin , Liang Qinghua , Kang Jinzhao , Wang Xiaomei , Qi Weihong , Du Cheng‐Feng 
Published: May 2023

AbstractNa3V2(PO4)2O2F (NVPOF) is widely accepted as advanced cathode material for sodium‐ion batteries with high application prospects ascribing to its considerable specific capacity and high working voltage. However, challenges in the full realization of its theoretical potential lie in the novel structural design to accelerate its Na+ diffusivity. Herein, considering the important role of polyanion groups in constituting Na+ diffusion tunnels, boron (B) is doped at the P‐site to obtain Na3V2(P2−xBxO8)O2F (NVP2−xBxOF). As evidenced by density functional theory modeling, B‐doping induces a dramatic decrease in the bandgap. Delocalization of electrons on the O anions in BO4 tetrahedra is observed in NVP2−xBxOF, which dramatically lowers the electrostatic resistance experienced by Na+. As a result, the Na+ diffusivity in the NVP2−xBxOF cathode has accelerated up to 11 times higher, which secures a high rate property (67.2 mAh g−1 at 60 C) and long cycle stability (95.9% capacity retention at 108.6 mAh g−1 at 10 C after 1000 cycles). The assembled NVP1.90B0.10OF//Se‐C full cell demonstrates exceptional power/energy density (213.3 W kg−1 @ 426.4 Wh kg−1 and 17970 W kg−1 @ 119.8 Wh kg−1) and outstanding capability to withstand long cycles (90.1% capacity retention after 1000 cycles at 105.3 mAh g−1 at 10 C).
Novel Bilayer SnO2 Electron Transport Layers with Atomic Layer Deposition for High‐Performance α‐FAPbI3 Perovskite Solar Cells
Authors: Zhang Xuecong , Zhou Yan , Chen Muyang , Wang Dianxi , Chao Lingfeng , Lv Yifan , Zhang Hui , Xia Yingdong , Li Mingjie , Hu Zhelu , Chen Yonghua 
Published: May 2023

AbstractPerovskite solar cells (PSCs) based on the SnO2 electron transport layer (ETL) have achieved remarkable photovoltaic efficiency. However, the commercial SnO2 ETLs show various shortcomings. The SnO2 precursor is prone to agglomeration, resulting in poor morphology with numerous interface defects. Additionally, the open circuit voltage (Voc) would be constrained by the energy level mismatch between the SnO2 and the perovskite. And, few studies designed SnO2‐based ETLs to promote crystal growth of PbI2, a crucial prerequisite for obtaining high‐quality perovskite films via the two‐step method. Herein, we proposed a novel bilayer SnO2 structure that combined the atomic layer deposition (ALD) and sol‐gel solution to well address the aforementioned issues. Due to the unique conformal effect of ALD‐SnO2, it can effectively modulate the roughness of FTO substrate, enhance the quality of ETL, and induce the growth of PbI2 crystal phase to develop the crystallinity of perovskite layer. Furthermore, a created built‐in field of the bilayer SnO2 can help to overcome the electron accumulation at the ETL/perovskite interface, leading to a higher Voc and fill factor. Consequently, the efficiency of PSCs with ionic liquid solvent increases from 22.09% to 23.86%, maintaining 85% initial efficiency in a 20% humidity N2 environment for 1300 h.
Combined effects of biochar and recycled plastic aggregates on mechanical behavior of concrete
Authors: Sirico Alice , Bernardi Patrizia , Sciancalepore Corrado , Belletti Beatrice , Milanese Daniel , Malcevschi Alessio 
Published: May 2023

AbstractOnly in Europe, every year around 29 million tons of plastic waste are generated and only about 35% of such waste is collected for recycling. This results in huge amounts of plastic waste threatening the environment. One of the possible solutions for disposal can be represented by the concrete industry. Several research works have already studied the use of plastic waste in concrete mix as partial replacement for aggregates, showing that this use of plastics can contribute to reducing the environmental impact of concrete production by saving non‐renewable resources. At the same time, lightweight concrete can be produced but at a non‐negligible cost of a mechanical strength reduction. This work aims at investigating the effects on concrete physical and mechanical performances resulting from the introduction of recycled plastic aggregates in combination with another kind of waste used as filler, namely biochar. Biochar, which is the solid carbonaceous by‐product resulting from wood‐waste pyro‐gasification, can have the role of carbon sequestrating additive in concrete, being able to fix carbon in a stable form in buildings for decades. The experimental findings obtained in this work show that the combination of biochar and recycled plastic waste, which was never investigated before, can help to obtain concretes with satisfactory mechanical performance, which promote circular economy principles. Thanks to biochar addition, the reduction in mechanical properties due to the presence of plastics is extremely limited with respect to control; moreover, these concretes demonstrate better behavior in terms of fracture energy and ductility.
Morphological and Coordination Modulations in Iridium Electrocatalyst for Robust and Stable Acidic OER Catalysis
Authors: Xie Yuhua , Yang Zehui 
Published: May 2023

AbstractProton exchange membrane water splitting (PEMWS) technology has high‐level current density, high operating pressure, small electrolyzer‐size, integrity, flexibility, and has good adaptability to the volatility of wind power and photovoltaics, but the development of both active and high stability of the anode electrocatalyst in acidic environment is still a huge challenge, which seriously hinders the promotion and application of PEMWS. In recent years, researchers have made tremendous attempts in the development of high‐quality active anode electrocatalyst, and we summarize some of the research progress made by our group in the design and synthesis of PEMWS anode electrocatalysts with different nanostructures, and makes full use of electrocatalytic activity points to increase the inherent activity of Iridium (Ir) sites, and provides optimization strategies for the long‐term non‐decay of catalysts under high anode potential in acidic environments. At this stage, these research advances are expected to facilitate the research and technological progress of PEMWS, and providing some research ideas and references for future research on efficient and inexpensive PEMWS anode electrocatalysts.
Selective Synthesis of Monofluorinated Compounds Applying Amine/HF Reagents
Authors: Haufe Günter 
Published: May 2023

AbstractFor nucleophilic monofluorination, amine/HF reagents such as Et3N⋅3HF, Pyr⋅9HF (Olah's reagent) and similar combinations belong to the most frequently used fluoride sources, whereupon the selectivity of these reagents can be very different depending of its acidity, the nucleophilicity of the fluoride equivalent, and the structure of the particular substrate. These reagents can be used safely in ordinary chemistry laboratories for nucleophilic substitution reactions by fluoride at sp3‐hybridized carbon centers. For ring opening reactions of epoxides, the regio‐ and stereoselectivity is very much depending of the nature of the epoxide and the acidity of the HF reagent favoring either SN1 or SN2 type reactions. Similarly, the outcome of halofluorination and similar reactions with sulfur or seleno electrophiles can be controlled by the particular combination of the electrophile and the fluoride source. Examples for the application of these reaction types for the synthesis of fluorine‐containing analogues of natural products or biologically relevant compounds are in the focus of this personal account.
Human embryonic stem cell‐derived mesenchymal stem cell secretome reverts silica‐induced airway epithelial cell injury by regulating Bmi1 signaling
Authors: Yang Jiali , Xue Jing , Hu Wenfeng , Zhang Lifan , Xu Ranran , Wu Shuang , Wang Jing , Ma Jia , Wei Jun , Wang Yujiong , Wang Shuyan , Liu Xiaoming 
Published: May 2023

AbstractSilicosis is an irreversible chronic pulmonary disease caused by long‐term inhalation and deposition of silica particles, which is currently incurable. The exhaustion of airway epithelial stem cells plays a pathogenetic role in silicosis. In present study, we investigated therapeutic effects and potential mechanism of human embryonic stem cell (hESC)‐derived MSC‐likes immune and matrix regulatory cells (IMRCs) (hESC‐MSC‐IMRCs), a type of manufacturable MSCs for clinical application in silicosis mice. Our results showed that the transplantation of hESC‐MSC‐IMRCs led the alleviation of silica‐induced silicosis in mice, accompanied by inhibiting epithelia‐mesenchymal transition (EMT), activating B‐cell‐specific Moloney murine leukemia virus integration site 1 (Bmi1) signaling and airway epithelial cell regeneration. In consistence, the secretome of hESC‐MSC‐IMRC exhibited abilities to restore the potency and plasticity of primary human bronchial epithelial cells (HBECs) proliferation and differentiation following the SiO2‐induced HBECs injury. Mechanistically, the secretome resolved the SiO2‐induced HBECs injury through the activation of BMI1 signaling and restoration of airway basal cell proliferation and differentiation. Moreover, the activation of BMI1 significantly enhanced the capacity of HBEC proliferation and differentiation to multiple airway epithelial cell types in organoids. Cytokine array revealed that DKK1, VEGF, uPAR, IL‐8, Serpin E1, MCP‐1 and Tsp‐1 were the main factors in the hESC‐MSC‐IMRC secretome. These results demonstrated a potential therapeutic effect of hESC‐MSC‐IMRCs and their secretome for silicosis, in part through a mechanism by activating Bmi1 signaling to revert the exhaustion of airway epithelial stem cells, subsequentially enhance the potency and plasticity of lung epithelial stem cells.
Determining a cut‐off point for intervention analgesia in rabbits using the Bristol Rabbit Pain Scale
Authors: Benato Livia , Murrell Joanna , Rooney Nicola 
Published: May 2023

AbstractBackgroundThe objective of this study was to determine the threshold of the Bristol Rabbit Pain Scale (BRPS) indicating the need for intervention analgesia.MethodsFourteen members of veterinary staff were recruited to rate rabbits (n = 71) in acute pain. Observers in group A (n = 7) were asked to score each rabbit using the BRPS, while observers in group B (n = 7) independently answered the question ‘In your clinical capacity, do you think this animal requires analgesia?’ with either 'Yes' or 'No'. The answers from the two groups were then compared.ResultsRabbits for which group B answered ‘No’ (n = 36) had a median BRPS score (range) of 4 (0–10), while those for which group B answered ‘Yes’ (n = 42) had a median BRPS score of 9 (1–18; Z = –7.48; p < 0.001). The area under the receiver operating characteristic curve was 0.85 (95% confidence interval: 0.77–0.93; p < 0.001), indicating excellent discrimination of the BRPS with a cut‐off score of 5.5 (sensitivity 88.1% and specificity 69.4%). However, for practicality, a score of 5 was deemed a feasible cut‐off.LimitationsThe main limitations of this study are the small rabbit sample size and the subjective nature of pain scoring in animals.ConclusionsAnalgesic intervention should be considered in rabbits with a pain score equal to or greater than 5 on the BRPS.
Sustainability policies and practices at veterinary centres in the UK and Republic of Ireland
Authors: Higham Laura E. , Halfacree Zoe J. , Stonehewer Jo , Black David H. , Ravetz Gudrun , Moran Dominic , Boden Lisa , Oxtoby Catherine 
Published: May 2023

AbstractBackgroundVeterinary professionals operate at the human–animal–environment interface and are concerned about sustainability issues. This study examined the extent to which sustainability is represented in policy and enacted in veterinary practice settings, as reported by practice representatives.MethodsAn online survey was completed by 392 veterinary centre representatives in the UK and Republic of Ireland to identify existing policies and practices around the environmental impacts of veterinary services and animal husbandry, responsible medicine use, animal welfare and social wellbeing.ResultsA minority of respondents were aware of an environmental policy at their practice (17%, 68/392). Many others were undertaking waste reduction initiatives, but wider environmental interventions were infrequently reported. The majority were aware of medicine stewardship and animal welfare policies or guidelines, but a minority reported social wellbeing policies (40%, 117/289) and the provision of advice to clients on the environmental impacts of animal husbandry (31%, 92/300).LimitationsThe bias arising from the small convenience sample of practice representatives and potential discrepancies between the claims of survey respondents and their practices’ policies and activities are acknowledged.ConclusionResults depict a value–action gap between the concern of veterinary professionals towards sustainability and the policies and practices at their workplaces. Building on progress in the sector, wider adoption of comprehensive policies and practices, with guidance, could enhance veterinary contributions to the sustainability agenda, in particular to mitigate the environmental externalities of veterinary services and animal care and ensure safe, fair and inclusive workplaces.
Supplementation of 5‐deoxystrigol for higher pollutant removal and biogas quality improvement by different microalgae‐based technologies
Authors: Shu Lixing , Wang Zhengfang , Li Yaguang , Zheng Zheng 
Published: May 2023

AbstractThe treatment of biogas slurry by microalgae technology has the characteristics of low cost, environmental protection, and high efficiency. In this paper, the effects of four microalgae technologies, namely, monoculture of Scenedesmus obliquus (S. obliquus), co‐culture of S. obliquus–activated sludge, co‐culture of S. obliquus–Ganoderma lucidum (G. lucidum), and co‐culture of S. obliquus–G. lucidum–activated sludge, on the treatment of biogas slurry were investigated. In addition, the effects of 5‐deoxystrigol (5‐DS) concentration and mixed light wavelengths (red–blue light intensity ratio) on nutrient removal and biogas upgrading were also investigated. The results showed that 5‐DS significantly promoted the growth and photosynthetic performance of the microalgal system. The best purification performance could be achieved by co‐cultivation of S. obliquus–G. lucidum–activated sludge when the 5‐DS concentration was 10−11 M, and the red–blue light intensity ratio was 5:5 (225:225 μmol m−2 s−1). The maximum average removal efficiencies for chemical oxygen demand (COD), total nitrogen (TN), total phosphorus (TP), and carbon dioxide (CO2) were 83.25 ± 7.87%, 83.62 ± 7.78%, 84.19 ± 8.25%, and 71.68 ± 6.73%, respectively. The co‐culture technology of S. obliquus–G. lucidum–activated sludge had great potential and superiority in removing nutrients from biogas slurry and upgrading biogas at the same time. The results of this study will provide a reference for the simultaneous purification of wastewater and upgrading of biogas using microalgae technology.Practitioner Points
S. obliquus–G. lucidum–activated sludge consortium showed the best removal performance.
10−11 M 5‐DS greatly promoted the purification performance.
Removal efficiencies of COD, TN, and TP were more than 83%.