bluuebunny/crossref_metadata_2025_split huggingface dataset:
Phase Identification and Discovery of an Elusive Polymorph of Drug‐Polymer Inclusion Complex Using Automated 3D Electron Diffraction
Authors: Lightowler Molly , Li Shuting , Ou Xiao , Cho Jungyoun , Liu Binbin , Li Ao , Hofer Gerhard , Xu Jiaoyan , Yang Taimin , Zou Xiaodong , Lu Ming , Xu Hongyi 
Published: February 2024

Abstract3D electron diffraction (3D ED) has shown great potential in crystal structure determination in materials, small organic molecules, and macromolecules. In this work, an automated, low‐dose and low‐bias 3D ED protocol has been implemented to identify six phases from a multiple‐phase melt‐crystallisation product of an active pharmaceutical ingredient, griseofulvin (GSF). Batch data collection under low‐dose conditions using a widely available commercial software was combined with automated data analysis to collect and process over 230 datasets in three days. Accurate unit cell parameters obtained from 3D ED data allowed direct phase identification of GSF Forms III, I and the known GSF inclusion complex (IC) with polyethylene glycol (PEG) (GSF‐PEG IC‐I), as well as three minor phases, namely GSF Forms II, V and an elusive new phase, GSF‐PEG IC‐II. Their structures were then directly determined by 3D ED. Furthermore, we reveal how the stabilities of the two GSF‐PEG IC polymorphs are closely related to their crystal structures. These results demonstrate the power of automated 3D ED for accurate phase identification and direct structure determination of complex, beam‐sensitive crystallisation products, which is significant for drug development where solid form screening is crucial for the overall efficacy of the drug product.
Binding of Precursors to Replicator Assemblies Can Improve Replication Fidelity and Mediate Error Correction
Authors: Markovitch Omer , Wu Juntian , Otto Sijbren 
Published: February 2024

AbstractCopying information is vital for life‘s propagation. Current life forms maintain a low error rate in replication, using complex machinery to prevent and correct errors. However, primitive life had to deal with higher error rates, limiting its ability to evolve. Discovering mechanisms to reduce errors would alleviate this constraint. Here, we introduce a new mechanism that decreases error rates and corrects errors in synthetic self‐replicating systems driven by self‐assembly. Previous work showed that macrocycle replication occurs through the accumulation of precursor material on the sides of the fibrous replicator assemblies. Stochastic simulations now reveal that selective precursor binding to the fiber surface enhances replication fidelity and error correction. Centrifugation experiments show that replicator fibers can exhibit the necessary selectivity in precursor binding. Our results suggest that synthetic replicator systems are more evolvable than previously thought, encouraging further evolution‐focused experiments.
An Ultra‐stable Supramolecular Framework Based on Consecutive Side‐by‐side Hydrogen Bonds for One‐step C2H4/C2H6 Separation
Authors: Li Hengbo , Chen Cheng , Li Qing , Kong Xiang Jian , Liu Yuanzheng , Ji Zhenyu , Zou Shuixiang , Hong Maochun , Wu Mingyan 
Published: February 2024

AbstractThe one‐step efficient separation of high‐purity C2H4 from C2H4/C2H6 mixtures by hydrogen‐bonded organic frameworks (HOFs) faces two problems: lack of strategies for constructing stable pores in HOFs and how to obtain high C2H6 selectivity. Herein, we have developed a microporous Mortise‐Tenon‐type HOF (MTHOF‐1, MT is short for Mortise‐Tenon structure) with a new self‐assembly mode for C2H4/C2H6 separation. Unlike previous HOFs which usually possess discrete head‐to‐head hydrogen bonds, MTHOF‐1 is assembled by unique consecutive side‐by‐side hydrogen bonds, which result in mortise‐and‐tenon pores decorated with orderly arranged amide groups and benzene rings. As expected, MTHOF‐1 exhibits excellent stability under various conditions and shows clear separation trends for C2H6/C2H4. The IAST selectivity is as high as 2.15 at 298 K. More importantly, dynamic breakthrough experiments have demonstrated that MTHOF‐1 can effectively separate the C2H6/C2H4 feed gas to obtain polymer‐grade C2H4 in one step even under high‐humidity conditions.
Highly Interfacial Active Gemini Surfactants as Simple and Versatile Emulsifiers for Stabilizing, Lubricating and Structuring Liquids
Authors: Yan Fuli , Hu Lulin , Ji Zhongying , Lyu Yang , Chen Siwei , Xu Lu , Hao Jingcheng 
Published: February 2024

AbstractTo date, locking the shape of liquids into non‐equilibrium states usually relies on jamming nanoparticle surfactants at an oil/water interface. Here we show that a synthetic water‐soluble zwitterionic Gemini surfactant can serve as an alternative to nanoparticle surfactants for stabilizing, structuring and additionally lubricating liquids. By having a high binding energy comparable to amphiphilic nanoparticles at the paraffin oil/water interface, the surfactant can attain near‐zero interfacial tensions and ultrahigh surface coverages after spontaneous adsorption. Owing to the strong association between neighboring surfactant molecules, closely packed monolayers with high mechanical elasticity can be generated at the oil/water interface, thus allowing the surfactant to produce not only ultra‐stable emulsions but also structured liquids with various geometries by using extrusion printing and 3D printing techniques. By undergoing tribochemical reactions at its sulfonic terminus, the surfactant can endow the resultant emulsions with favorable lubricity even under high load‐bearing conditions. Our study may provide new insights into creating complex liquid devices and new‐generation lubricants capable of combining the characteristics of both liquid and solid lubricants.
Sequential C−F Bond Transformation of the Difluoromethylene Unit in Perfluoroalkyl Groups: A Combination of Fine‐Tuned Phenothiazine Photoredox Catalyst and Lewis Acid
Authors: Sugihara Naoki , Nishimoto Yoshihiro , Osakada Yasuko , Fujitsuka Mamoru , Abe Manabu , Yasuda Makoto 
Published: February 2024

AbstractA sequential process via photoredox catalysis and Lewis acid mediation for C−F bond transformation of the CF2 unit in perfluoroalkyl groups has been achieved to transform perfluoroalkylarenes into complex fluoroalkylated compounds. A phenothiazine‐based photocatalyst promotes the defluoroaminoxylation of perfluoroalkylarenes with (2,2,6,6‐tetramethylpiperidin‐1‐yl)oxyl (TEMPO) under visible light irradiation, affording the corresponding aminoxylated products. These products undergo a further defluorinative transformation with various organosilicon reagents mediated by AlCl3 to provide highly functionalized perfluoroalkyl alcohols. Our novel phenothiazine catalyst works efficiently in the defluoroaminoxylation. Transient absorption spectroscopy revealed that the catalyst regeneration step is crucial for the photocatalytic aminoxylation.
Double 1,2‐Carbon Migration at Mixed Heavier Sn=Ge Vinylidenes
Authors: Qiao Zihao , Li Xueyan , Chen Ming , Cao Fanshu , Mo Zhenbo 
Published: February 2024

Abstract1,2‐migration is one recurring isomerization reaction in organic chemistry. In contrast, double 1,2‐migration remains rare and limited to transition‐metal complexes. Herein, we describe the synthesis, characterization and reactivity of mixed heavier Sn=Ge vinylidenes. Double 1,2‐carbon migration enables the isomerization of the stannagermenylidene (3) to the germastannenylidene (4). X‐ray diffraction analysis and DFT calculations revealed that 3 and 4 feature a Sn=Ge double bond. The reaction of 3 with IMe4 (1,3,4,5‐tetramethylimidazoline‐2‐ylidene) results in the electron redistribution in the Sn=Ge core to give the germylone‐stannylene adduct (5). Moreover, treatment of 3 with 0.25 equiv. of (AlCp*)4 produces the heteronuclear aluminyl stannagermyne (6).
Graphene quantum dots incorporated ZIF‐67 for stabilization of Au nanoparticles: Efficient catalyst for A3‐coupling and nitroarenes reduction reactions
Authors: Naghshbandi Zhwan , Gholinejad Mohammad , Sansano José M. , Eskandari Mahboobe 
Published: February 2024

Zeolitic imidazolate framework‐67 (ZIF‐67) functionalized with graphene quantum dots was prepared and utilized for the reduction of Au (III) and stabilization of Au nanoparticles. This newly prepared ZIF‐67/GQD@Au was characterized with different techniques and employed as a capable heterogeneous catalyst for reduction of aromatic nitro compounds and A1‐coupling reaction of alkynes, amines, and aldehydes in water solvent. Experiments indicate that this catalyst is able to reduce nitroarenes in short reaction times (10–20 min) in water at room temperature and corresponding amines were obtained in excellent yields (90–100%). Also, reactions of structurally different alkynes, amines, and aldehydes in the presence of this catalyst proceed effectively at 60°C and desired propargylic amine achieved in good to very good yields (76–88%) in water during 1 day. This catalyst displayed excellent stability and recyclability in both reactions and recycled for six runs with a small decrease in the activity.
Searching for the critically endangered European eel in oceanic islands: A pioneer study in the freshwater systems of Madeira, Macaronesia
Authors: Órfão Inês , Álvarez Soledad , Ramalhosa Patrício , González Carlos , Vieira Cristiano , Almeida Silvia , Parretti Paola , Freitas Rúben , Radeta Marko , Monteiro Rui , Rocha Ricardo , Domingos Isabel , Canning‐Clode João 
Published: February 2024

Abstract

The globally threatened European eel (Anguilla anguilla) is the only freshwater fish native to Macaronesia. Despite being a keystone species to freshwater habitats, little is known about its population, environmental associations and conservation requirements in oceanic islands.
The density and geographical‐related factors influencing the distribution of A. anguilla in the subtropical Archipelago of Madeira (Portugal) were examined. Data on the species occurrence was initially collected using an online survey addressed to citizens. Eels were then sampled through electrofishing in 31 sampling sites along 11 streams on Madeira Island, and eel‐habitat associations were investigated using LMMs and GLMMs. One stream was also sampled in Porto Santo Island.
The presence of A. anguilla was confirmed in the two islands of the archipelago with streams (Madeira and Porto Santo). Eels are distributed throughout Madeira Island, being more abundant – particularly small size individual– at lower altitudes (mostly below 150 m). The number of weirs was an important predictor of eel density, suggesting that these flood‐control structures limit their upstream migration.
This study represents a pioneer sampling effort of the European eel in Madeira and results provide much‐needed baseline information on the species distribution and related environmental factors in oceanic islands. While most eel research has historically focused on mainland habitats where dams pose a significant threat to eel habitats, our study underscores the critical importance of addressing smaller, often overlooked barriers that may also cause habitat fragmentation.
The European eel is a panmictic species, thus, the conservation of the Macaronesian subpopulations can have substantial benefits for its global recovery. A comprehensive investigation of the impact of man‐made obstacles on eel habitat is still needed. Similarly, other common threats such as interactions with non‐indigenous species and infection by Anguillicola crassus should be a research priority in future studies.
Zinc Doping Induces Enhanced Thermoelectric Performance of Solvothermal SnTe
Authors: Wang Lijun , Shi Xiao‐Lei , Li Lvzhou , Hong Min , Lin Bencai , Miao Pengcheng , Ding Jianning , Yuan Ningyi , Zheng Shuqi , Chen Zhi‐Gang 
Published: February 2024

AbstractThe creation of hierarchical nanostructures can effectively strengthen phonon scattering to reduce lattice thermal conductivity for improving thermoelectric properties in inorganic solids. Here, we use Zn doping to induce a remarkable reduction in the lattice thermal conductivity in SnTe, approaching the theoretical minimum limit. Microstructure analysis reveals that ZnTe nanoprecipitates can embed within SnTe grains beyond the solubility limit of Zn in the Zn alloyed SnTe. These nanoprecipitates result in a substantial decrease of the lattice thermal conductivity in SnTe, leading to an ultralow lattice thermal conductivity of 0.50 W m−1 K−1 at 773 K and a peak ZT of ~0.48 at 773 K, marking an approximately 45 % enhancement compared to pristine SnTe. This study underscores the effectiveness of incorporating ZnTe nanoprecipitates in boosting the thermoelectric performance of SnTe‐based materials.
Newly modified ‘pseudo flap’ without compromising vascularity to enhance repair of long distal ureteral loss: A retrospective analysis of a prospective database
Authors: Mirzazadeh Majid , Badran Merhan , Smith Whitney 
Published: February 2024

AbstractObjectiveTo present an alternative technique called pseudo‐flap for reconstructing long ureteral defects as an alternative to Boari flap. Despite being used for more than 70 years by urologists for tension‐free reconstruction of distal and mid‐ureteral defects, the Boari flap exhibits high complication rates, with an average of 27% (range 5.5%–30.4%). These complications arise from compromised blood supply, attributed to incisions made on all three sides of the flap and dependence on the flap base as the sole source of blood supply.MethodsWe retrospectively reviewed patients who underwent our modified technique by a single surgeon between 2008 and 2021. We used a semi‐oblique cystotomy on the lowest part of the anterior and contralateral aspects of the bladder after complete release from adhesions and sacrificing the superior vesical pedicle, if necessary. The innovative part of the technique involved making short relaxing incisions at different levels on both sides of a pseudo‐flap while pushing the bladder dome upward to reach the healthy ureter in a tension‐free manner, followed by anastomosis with a non‐refluxing or refluxing technique.ResultsFifteen patients underwent the pseudo‐flap technique with a mean follow‐up of 16.9 months. Four had prior radiation, three had hyperthermic intraperitoneal chemotherapy (HIPEC) for peritoneal carcinomatosis, and one had a ureteral stricture in a transplanted kidney. Eight procedures were performed during intraoperative consultations.Only one patient (7%) developed a major complication (Clavien–Dindo grade ≥2). This patient developed postoperative leak, and none developed obstructive hydronephrosis, suggesting stricture or flap ischemia. The mean length of the flap was 9.3 cm.ConclusionOur pseudo‐flap technique has lower complication rates than the traditional Boari flap. It is not technically challenging, minimally compromises blood supply and is thus especially suitable for complex, highly morbid patients with decreased tissue vascularity, such as those with prior radiation and peritoneal carcinomatosis.
Enhanced sporulation of B. licheniformis BF‐002 through automatic co‐feeding of carbon and nitrogen sources
Authors: Ding Jian , Liu Qingyuan , Hou Wenbiao , Cai Jun , Wang Bo , Lu Cheng 
Published: February 2024

AbstractBacillus licheniformis formulations are effective for environmental remediation, gut microbiota modulation, and soil improvement. An adequate spore quantity is crucial for the activity of B. licheniformis formulations. This study investigated the synergistic effects of carbon/nitrogen source consumption and concentration on B. licheniformis BF‐002 cultivation, with the aim of developing an automatic co‐feeding strategy to enhance spore production. Initial glucose (10 g/L) and amino nitrogen (1.5 g/L) concentrations promote cell growth, followed by reduced glucose (2.0 g/L) and amino nitrogen (0.5 g/L) concentrations for sustained spore generation. The spore quantity reached 2.59 × 1010 CFU/mL. An automatic co‐feeding strategy was developed and implemented in 5 and 50 L cultivations, resulting in spore quantities of 2.35 × 1010 and 2.86 × 1010 CFU/mL, respectively, improving by 6.81% and 30.00% compared to that with a fixed glucose concentration (10.0 g/L). The culture broth obtained at both the 5 and 50 L scales was spray‐dried, resulting in bacterial powder with cell viability rates of 85.94% and 82.68%, respectively. Even after exposure to harsh conditions involving high temperature and humidity, cell viability remained at 72.80% and 69.89%, respectively. Employing the automatic co‐feeding strategy increased the transcription levels of the spore formation‐related genes spo0A, spoIIGA, bofA, and spoIV by 7.42%, 8.46%, 8.87%, and 9.79%, respectively. The proposed strategy effectively promoted Bacillus growth and spore formation, thereby enhancing the quality of B. licheniformis formulations.
Emojis as heuristic cues: The multifaceted role of emojis in online service interactions
Authors: Shuqair Saleh , Pinto Diego Costa , Herter Márcia Maurer , Mattila Anna 
Published: February 2024

AbstractRecent technological advances have allowed businesses to adopt emojis when interacting with consumers. To gain in‐depth theoretical and managerial insight into this trend, five pre‐registered studies (1 field observation and four controlled experiments) indicate that emojis in digital communication work as heuristic cues that might have a differential effect depending on elaboration likelihood and outcome valence. Drawing on the Heuristic Information Processing and elaboration likelihood model, this research reveals that emojis can systematically influence consumers' elaboration. Findings indicate that low elaboration in positive encounters results in a positive heuristic cue boost (emojis improve customer evaluation). In turn, high elaboration on negative service outcomes makes the heuristic content relevant, such that positive (vs. negative) emojis will bring attention to and reinforce the interaction's positive (vs. negative) aspects. This research contributes to emerging studies on the role of emojis in digital communication.
Sharing luxury consumption on social media platforms: Motive inferences and downstream consequences
Authors: Wang Yan , Liu Lin , Liu Bingjie , Dai Jiaying 
Published: February 2024

AbstractIndividuals are increasingly sharing their consumption activities on social media platforms. However, the inferences people draw from consumption posts are understudied. Three studies showed that observers infer more self‐presentational motives and less self‐expressive motives when they see others post their luxury (vs. nonluxury) consumption on social media. The attributions of more self‐presentational motives and less self‐expressive motives lead observers to perceive the poster as inauthentic and undermine the observers' interpersonal interest in the poster. The negative effects of posting luxury consumption are attenuated when the post content emphasizes competencies (vs. wealth). This work contributes theoretically to the research on self, signaling, and social inferences. The current findings have practical implications for social media users and marketers of luxury products.
UHPLC‐MS/MS and GC‐MS Metabolic Profiling of a Medicinal Flourensia Fiebrigii Chemotype
Authors: Verni María Cecilia , Matos Taynara Simão , Alberto María Rosa , Blázquez María Amparo , Sussulini Alessandra , Arena Mario Eduardo , Cartagena Elena 
Published: February 2024

AbstractThe comparative metabolic profiling and their biological properties of eight extracts obtained from diverse parts (leaves, flowers, roots) of the medicinal plant Flourensia fiebrigii S.F. Blake, a chemotype growing in highland areas (2750 m a.s.l.) of northwest Argentina, were investigated. The extracts were analysed by GC‐MS and UHPLC‐MS/MS. GC‐MS analysis revealed the presence of encecalin (relative content: 24.86 %) in ethereal flower extract (EF) and this benzopyran (5.93 %) together sitosterol (11.35 %) in the bioactive ethereal leaf exudate (ELE). By UHPLC‐MS/MS the main compounds identified in both samples were: limocitrin, (22.31 %), (2Z)‐4,6‐dihydroxy‐2‐[(4‐hydroxy‐3,5‐dimethoxyphenyl)methylidene]‐1‐benzofuran‐3‐one (21.31 %), isobavachin (14.47 %), naringenin (13.50 %), and sternbin, (12.49 %). Phytocomplexes derived from aerial parts exhibited significant activity against biofilm production of Pseudomonas aeruginosa and Staphylococcus aureus, reaching inhibitions of 74.7–99.9 % with ELE (50 μg/mL). Notably, the extracts did not affect nutraceutical and environmental bacteria, suggesting a selective activity. ELE also showed the highest reactive species scavenging ability. This study provides valuable insights into the potential applications of this chemotype.
Variation in Phenolic Content, Antioxidant Activity and Alpha‐amylase and Acetylcholinesterase Inhibitory Capacities of Different Extracts from Tunisian Satureja barceloi (Willk) L.
Authors: Raadani Anhar , Boulila Abdennacer , Yangui Islem , Boussaid Mohamed , Messaoud Chokri , Ben Elhadj Ali Imen 
Published: February 2024

AbstractThe antioxidant activity and the anti‐α‐amylase and anti‐acetylcholinesterase capacities of secondary metabolites from different organs (roots, stems, leaves and flowers) of Tunisian Satureja barceloi were determined. The variation in the distribution of phenolic metabolites among roots, stems, leaves and flowers extracts of S. barceloi with various solvent systems (methanol, ethyl acetate, hexane and distilled water) has not been characterized before. Significant variation of phenolic compounds was observed according to organs rather than to extracting solvents. The analyzed organs show a high level of phenolic compounds although the stems contains the highest total polyphenols (132.53±0.48 mg AGE/g Ex), flavonoids (48.99±0.65 mg RE/g Ex) and flavonols (34.93±0.29 mg QE/g Ex) contents. The phenolic fraction was dominated by sagerinic acid, caffeic acid glucoside and epigallocatechin, detected using HPLC‐PDA/ESI‐MS. The antioxidant activity of all extracts, evaluated by four in vitro tests, was high and varied significantly according to the type of solvent used and the plant organ. The aqueous extracts of leaves exhibited the greatest inhibitory effect on alpha‐amylase while the methanolic extract of leaves and stems revealed the most important acetylcholinesterase inhibitory effect. Hence, S. barceloi extracts could be used as a source of various bioactive molecules in pharmaceutical industry.
Synthesis, and Insecticidal Activities of Propargyloxy‐Diphenyl Oxide‐Sulfonamide Derivatives
Authors: Wang Ziyu , Guo Tao , Zhou Yu , Zhang Jinyu , Zhang Ziwei , Zhu Jianjun , Qian Hao , Liu Hongxiang , Wu Wenjun , Zhang Jiwen 
Published: February 2024

AbstractAgricultural pests are the primary contributing factor to crop yield reduction, particularly in underdeveloped regions. Despite the significant efficacy of pesticides in pest control, their extensive use has led to the drug‐fast of insecticide resistance. Developing of new environmentally friendly plant‐based pesticides is an urgent necessity. In this study, a series of diaryl ether compounds containing propargyloxy and sulfonamide groups were designed. The synthesis of these 36 compounds primarily relied on nuclear magnetic resonance for structure determination, while single‐crystal X‐ray diffraction was employed for certain compounds. Meanwhile, the insecticidal activities against Mythimna separata were also assessed. Some of the compounds exhibited significantly enhanced activity, the LC50 value of the highest activity compound TD8 (0.231 mg/mL) demonstrating respective increases by 100‐fold compared to the plant pesticide celangulin V (23.9 mg/mL), and a 5‐fold increase with the positive control L‐1 (1.261 mg/mL). The interaction between the target compound and the target, as well as the consistency of the target, were verified through symptomological analysis and molecular docking. The structure‐activity relationships were also conducted. This study offered a novel trajectory for the advancement and formulation of future pesticides.