bluuebunny/crossref_metadata_2025_split huggingface dataset:
CO2‐Assisted Controllable Synthesis of PdNi Nanoalloys for Highly Selective Hydrogenation of Biomass‐Derived 5‐Hydroxymethylfurfural
Authors: Guo Ruichao , Zeng Yongjian , Lin Lu , Hu Di , Lu Chunqiang , Conroy Stuart , Zhang Suyu , Zeng Chen , Luo Huixia , Jiang Zhiwei , Zhang Xiaolei , Tu Xin , Yan Kai 
Published: October 2024

AbstractThe selective hydrogenation of 5‐hydroxymethylfurfural (HMF) to 2,5‐bishydroxymethyltetrahydrofuran (BHMTHF), a vital fuel precursor and solvent, is crucial for biomass refining. Herein, we report highly selective and stable PdNi nanoalloy catalysts for this deep hydrogenation process. A CO2‐assisted green method was developed for the controllable synthesis of various bimetallic and monometallic catalysts. The PdNi/SBA‐15 catalysts with various Pd/Ni ratios exhibited a volcano‐like trend between BHMTHF yield and Pd/Ni ratio. Among all catalysts tested, Pd2Ni1/SBA‐15 achieved the best performance, converting 99.0 % of HMF to BHMTHF with 96.0 % selectivity, surpassing previously reported catalysts. Additionally, the Pd2Ni1/SBA‐15 catalyst maintained excellent stability even after five recycling runs. Catalyst characterizations (e. g., HAADF‐STEM) and density functional theory (DFT) calculations confirmed the successful formation of the alloy structure with electron transfer between Ni and Pd, which accounts for the remarkable performance and stability of the catalyst. This work paves the way for developing highly selective and stable alloy catalysts for biomass valorization.
Bone microstructure analyses in ontogenetic series of Mesosaurus tenuidens from the early Permian of Brazil
Authors: Carlisbino Thiago , de Farias Brodsky Dantas Macedo , Sedor Fernando Antonio , Schultz Cesar Leandro 
Published: October 2024

AbstractOsteohistological evidence is widely used to infer paleobiological traits of fossil vertebrates, such as ontogeny and growth rates. Mesosaurs, an enigmatic group of aquatic reptiles from the early Permian, are the most well‐known Paleozoic amniotes from Africa and South America. Their fossils are abundant in South America, ranging from the central‐west region of Brazil to the southernmost areas, as well as parts of Paraguay and Uruguay. In this contribution, we examined the bone microstructure of Mesosaurus tenuidens by analyzing thin sections of axial and appendicular elements of several specimens collected from various Brazilian sites. The microstructure of the bones showed minimal histological variability among elements, predominantly composed of parallel‐fibered tissues, indicating slow growth rhythm, along with increased bone density attributed to pachyosteosclerosis. The cortical area consists of poorly vascularized parallel‐fibered bone tissue, which was interrupted by multiple cyclical growth marks, some of them being supernumerary, suggesting a strong influence of seasonality. Moreover, the organization of growth marks suggests distinct life history trajectories among individuals collected from different outcrops, reflecting environmental heterogeneity throughout the basin. Internally, the endosteal domain exhibits greater vascularization compared to the cortices and frequently contained calcified cartilage. In the ontogenetic series, there was a progressive filling of the medullary region from small to large individuals. The presence of the External Fundamental System (a proxy indicating somatic maturity) was observed in femora and ribs, suggesting that determinate growth was already occurring in Permian mesosaurs and may not be an exclusive specialization of crown amniotes.
Nickel Hexacyanoferrate as Cathode for Sodium‐Ion Batteries: Effects of the Synthesis Conditions on the Material Properties
Authors: Carnero‐Roldán Victoria , Fernández‐Merino Ángela , Licari Adrián , Zampardi Giorgia , la Mantia Fabio , Trócoli Rafael 
Published: October 2024

AbstractThe increment in the energy demand and the limited availability of materials for manufacturing large‐scale energy storage batteries based on Li‐ion chemistry has increased the study of alternative technologies, including Na‐ion batteries. The quest for superior electrochemical performances has led to the development new cathodes, such as Prussian blue and its analogs. Among the different members of this family of materials, KNi[Fe(CN)6] has attracted great attraction because of its low synthesis cost and excellent stability. Multiple synthesis approaches based on coprecipitation methods have been explored to optimize its capacity to intercalate sodium; however, the effects of the synthesis conditions on the structural and electrochemical properties of KNi[Fe(CN)6] remain vague. Therefore, in this work, we propose a detailed analysis of how the main synthesis parameters define the structural and electrochemical properties of KNi[Fe(CN)6].
Improving the catalytic performance of carbonyl reductase based on the functional loops engineering
Authors: Zhou Tao‐Shun , Li Xiang‐Yang , Zhang Xiao‐Jian , Cai Xue , Liu Zhi‐Qiang , Zheng Yu‐Guo 
Published: October 2024

AbstractVibegron functions as a potent and selective β3‐adrenergic receptor agonist, with its chiral precursor (2S,3R)‐aminohydroxy ester (1b) being crucial to its synthesis. In this study, loop engineering was applied to the carbonyl reductase (EaSDR6) from Exiguobacterium algae to achieve an asymmetric reduction of the (rac)‐aminoketone ester 1a. The variant M5 (A138L/A190V/S193A/Y201F/N204A) was obtained and demonstrated an 868‐fold increase in catalytic efficiency (kcat/Km = 260.3 s−1 mM−1) and a desirable stereoselectivity (>99% enantiomeric excess, e.e.; >99% diastereomeric excess, d.e.) for the target product 1b in contrast to the wild‐type EaSDR6 (WT). Structural alignment with WT indicated that loops 137–154 and 182–210 potentially play vital roles in facilitating catalysis and substrate binding. Moreover, molecular dynamics (MD) simulations of WT‐1a and M5‐1a complex illustrated that M5‐1a exhibits a more effective nucleophilic attack distance and more readily adopts a pre‐reaction state. The interaction analysis unveiled that M5 enhanced hydrophobic interactions with substrate 1a on cavities A and B while diminishing unfavorable hydrophilic interactions on cavity C. Computational analysis of binding free energies indicated that M5 displayed heightened affinity towards substrate 1a compared to the WT, aligning with its decreased Km value. Under organic‐aqueous biphasic conditions, the M5 mutant showed >99% conversion within 12 h with 300 g/L substrate 1a (highest substrate loading as reported). This study enhanced the catalytic performance of carbonyl reductase through functional loops engineering and established a robust framework for the large‐scale biosynthesis of the vibegron intermediate.
Iron Deposition and Functional Connectivity Differences in Females With Migraine Without Aura: A Comparative Study of Headache Sides
Authors: Zhang Yan , Bai Mingxian , Xiong Zhenliang , Zhang Qin , Wang Lihui , Zeng Xianchun 
Published: October 2024

ABSTRACTBackgroundThe pathophysiological mechanisms underlying migraine without aura (MwoA) in females remain incompletely elucidated. Currently, the association between headache laterality and iron deposition (ID), and functional connectivity (FC) in female MwoA patients has not been fully studied.MethodsWe prospectively recruited 63 female patients with MwoA and 31 matched healthy controls (HC) from the hospital. ID and FC among the four groups were analyzed using two‐sample t‐tests (with cluster‐wise family‐wise error [FWE] correction). Pearson correlation analysis was used to evaluate the relationships between clinical variables and both ID and FC values. Significance level: p < 0.05.ResultsCompared to HC, left‐sided MwoA exhibited differences in ID in various brain regions, including the cerebellum, left orbital inferior frontal gyrus, left calcarine gyrus, right putamen, and left caudate nucleus, as well as exhibited enhanced FC between the left lobule III of the cerebellum and the right superior temporal gyrus. Compared to bilateral MwoA, left‐sided MwoA showed significantly enhanced in FC values in the left calcarine gyrus, the right precentral gyrus, the right postcentral gyrus, and the right lingual gyrus. Additionally, significant differences were observed in the Pearson correlations between clinical variables and both ID and FC in the female MwoA subgroups.ConclusionOur study provided preliminary evidence indicating significant differences in ID, FC, and correlations among subgroups of female MwoA. This provides neuroimaging references for further subclassifying MwoA patients. This offers valuable insights into potential pathophysiological mechanisms linked to the brain functional impairment in female MwoA.
Basilar Artery Tortuosity Increases the Risk of Persistent Dizziness and Unsteadiness After Posterior Circulation Infarction
Authors: Li Jiashu , Bai Xuesong , Liu Gaifen , Li Zhaoxia , Wang Yan , Fang Ruile , Peng Fei , Chen Xuge , Ju Yi , Zhao Xingquan 
Published: October 2024

ABSTRACTBackground and PurposeBasilar artery (BA) tortuosity is closely associated with posterior circulation infarction (PCI) and dizziness/unsteadiness. This study aims to determine the relationship between BA tortuosity and the outcome of dizziness and unsteadiness in PCI patients.MethodThis study prospectively recruited PCI patients presenting with dizziness and unsteadiness. BA tortuosity was diagnosed based on Smoker's criteria. The BA tortuosity index (BATI) was measured from magnetic resonance angiography (MRA) images. Posterior circulation was divided into proximal (medulla oblongata and posterior inferior cerebellar), middle, and distal territories. Symptoms, risk of falls, and quality of life were followed up in 3 months after stroke. Logistic regression was used to identify possible factors associated with the persistence of dizziness and unsteadiness.ResultsAmong 182 PCI patients presenting with dizziness and unsteadiness, 97 (53.3%) had BA tortuosity, including 19 (10.4%) with moderate‐to‐severe BA tortuosity. At the 3‐month follow‐up, 58 (31.9%) patients continued to experience dizziness and unsteadiness, with significantly decreased quality of life and a high risk of falls. Binary logistic regression analysis identified moderate‐to‐severe BA tortuosity (OR, 4.474; 95% CI, 1.591–12.579; p = 0.004) and lesions involving the proximal posterior circulation territory (OR, 2.146; 95% CI, 1.097–4.199; p = 0.026) as risk factors for persistent dizziness and unsteadiness after PCI, while thrombolysis (OR, 0.280; 95% CI, 0.079–0.992; p = 0.049) as a protective factor. BATI (OR, 1.072; 95% CI, 1.028–1.119; p = 0.001) was also independently associated with dizziness and unsteadiness after PCI.ConclusionProminent BA tortuosity increases the risk of persistent dizziness and unsteadiness after PCI, leading to a high risk of falls and decreased quality of life. This warrants more attention in clinical practice.
Antibody Modification via Lipoic Acid Ligase A‐Mediated Site‐Specific Labeling
Authors: Yamazaki Shunsuke , Matsuda Yutaka 
Published: October 2024

AbstractEnzymatic modification, particularly utilizing lipoic acid ligase (LplA), has emerged as a transformative approach in biopharmaceuticals, enabling precise and site‐specific protein modifications. This review delves into the innovative applications of LplA in antibody modifications, including the creation of antibody‐drug conjugates (ADCs) and the advancement of tag‐free conjugation techniques. LplA's ability to facilitate the incorporation of bioorthogonal groups and its adaptability to various substrates underscores its versatility. Key developments include the successful generation of dual‐labeled antibodies and the application of LplA in modifying antibody fragments. Additionally, the review explores the potential for LplA to enhance the therapeutic efficacy of ADCs through improved drug‐to‐antibody ratios and site‐specific payload attachment. The implications of these advancements are significant, suggesting that LplA‐mediated modifications could lead to more effective and targeted antibody‐based therapies. This review aims to provide a comprehensive overview of LplA's role in expanding the possibilities of enzymatic conjugation, setting the stage for future research and clinical applications.
New Isocoumarins from an Endophytic Fungal Strain Diaporthe arengae M2 and their Antibacterial Activities
Authors: Liu De‐Sui , Ma Qing‐Yun , Yang Li , Xie Qing‐Yi , Wu You‐Gen , Dai Hao‐Fu , Zhang Jun‐Feng , Zhao You‐Xing 
Published: October 2024

AbstractFour new isocoumarin derivatives 12‐O‐acetyl‐isocitreoisocoumarinol (1), (+)‐(10R)‐O‐acetyl‐diaportinol (2‐a), (−)‐(10S)‐O‐acetyl‐diaportinol (2‐b), peyroisocoumarin E (3) and new stereoconfigurations of three isocoumarin derivatives desmethyldichlorodiaportinol A (4), threo‐monochlorodiaportinol A (5‐a), erytheo‐monochlorodiaportinol A (5‐b), together with nine known ones (6–14), were separated from the rice fermentation of endophytic fungus Diaporthe arengae M2 isolated from Camellia oleifera. The structures of new compounds were determined by extensive spectroscopic analyses including nuclear magnetic resonance (NMR) and high resolution electrospray ionization mass spectroscopy (HR‐ESI‐MS). Compounds 4, 7, 8, 12, 13 exhibited definite inhibition against five strains of bacteria with the MIC values range from 16 μg/mL to 64 μg/mL.
Synthesis, Biological Evaluation, and Molecular Docking Studies of Indole‐Based Heterocyclic Scaffolds as Potential Antibacterial Agents
Authors: Khalaf Hemat S. , Abdel‐Aziz Mohamed S. , Radwan Mohamed. A. A. , Sediek Ashraf A. 
Published: October 2024

AbstractIndole‐based heterocyclic scaffolds have become increasingly important in medicinal chemistry due to their notable pharmacological and biological properties. Their role in the discovery and development of innovative drugs for treating various diseases highlights their value. This study aimed to synthesize C3‐indole derivatives linked to various heterocyclic scaffolds, including thiophenes, thiazolidine‐4‐ones, and 1,3,4‐thiadiazoles, via the reaction of ethylthioacetanilide 2 with different α‐haloketones.The structures of the target compounds were established using 1H and 13C nuclear magnetic resonance spectroscopy, mass spectrometry, infrared spectroscopy, and elemental analysis. The synthesized compounds were tested for antimicrobial activity against different microbes: S. aureus ATCC 6538 (Gram‐positive bacteria), E. coli ATCC 25933 (Gram‐negative bacteria), C. albicans ATCC 10231 (yeast), and fungi (A. niger NRRL−A326). Thiophene 6a, thiazolidine‐4‐one 8, and compound 10d exhibited the highest antimicrobial activities. The molecular docking study showed that compounds 2, 4, 6a, and 6c had good binding energy and favorable binding modes of interactions with the DNA gyrase B enzymes (PDB: 3 U2D) and (PDB: 1S14). The results showed that the NH group of the indole in compounds 2 and 4, together with the nitrile group (CN), played an important role in inhibiting DNA gyrase B of S. aureus, PDB: 3 U2D. Furthermore, the NH of the indole ring, together with the ethylamino group of compound 2, was crucial in inhibiting DNA gyrase B of E. coli, PDB: 1S14. These findings may encourage researchers to develop more effective C3‐indole derivatives in their search for antimicrobial drugs.
Heart Failure Hospitalization Preceding Transcatheter Aortic Valve Implantation as a Prognostic Marker
Authors: Bække Pernille Steen , De Backer Ole , Jørgensen Troels Højsgaard 
Published: October 2024

Summary

Patients undergoing TAVI have an increased risk of all‐cause mortality or heart failure hospitalization if they are known with a pre‐procedural heart failure hospitalization.
Patients with severe aortic valve stenosis exhibiting signs of heart failure may benefit from an earlier aortic valve replacement to prevent irreversible cardiac damage.
Future studies should explore whether a more intensified medical HF therapy may further improve clinical outcomes in TAVI patients, especially in those patients with prior heart failure hospitalization.
HIVAC (HIV‐associated cardiomyopathy): An overlooked complication of HIV in developing countries
Authors: Kharel Manish , Subedi Anukul , Hossain Md Fahad 
Published: October 2024

Key Clinical MessageEarly initiation of anti‐retroviral treatment and prompt management of heart failure in a AIDS patient is crucial. If resources available endomyocardial biopsy can guide the future management.AbstractHIV‐associated cardiomyopathy (HIVAC) is a serious complication of HIV with poorly understood pathology. Systolic dysfunction was a common characteristic of HIVAC which is now replaced as diastolic dysfunction due to the availability of ART. There are various etiologies of HIVAC depending on the degree of viral replication, immune response, availability of ART, and also the disparity between high and low‐income countries. We present the case report of a 65‐year‐old male with a past medical history of untreated HIV who came to the hospital with hemodynamic instability and was diagnosed with HIVAC with pulmonary TB, where the cause of HIVAC was poor immune response and opportunistic infection. Therefore, early cardiac monitoring is essential in HIV patients to prevent its advancement.
Mid‐jejunal diverticulitis with closed‐loop bowel obstruction, strangulation, and contained perforation
Authors: Huang Tzu Han , Marker Madeline , Urdahl Torben , Manivel Juan , Rezcallah Anthony T. 
Published: October 2024

Key Clinical MessageClosed‐loop bowel obstruction and contained perforation secondary to acute on chronic jejunal diverticulitis is rare and should be included in the differential diagnosis of acute abdomen. The association between polymyalgia rheumatica and diverticular disease requires further research but may prompt clinicians to consider appropriate therapies in patients with both diseases.AbstractJejunal diverticulosis is a sac‐like outpouching of the intestinal wall that can cause complications such as diverticulitis, obstruction, abscess, perforation, or fistula formation. Complicated jejunal diverticulosis may present with acute abdomen and nonspecific symptoms which can lead to misdiagnosis and delayed treatment. A 76‐year‐old male with a remote history of polymyalgia rheumatica (PMR) presented with sudden onset abdominal pain, fever, nausea, vomiting, and inability to pass flatus. Physical exam revealed a distended and diffusely tender abdomen with signs of peritonitis. Laboratory test results were significant for neutrophil‐dominant leukocytosis and elevated inflammatory markers. CT scan of the abdomen with IV contrast revealed a contained perforation and a closed‐loop small bowel obstruction in the mid‐abdomen. The patient underwent emergent exploratory laparotomy and resection of 100 cm of mid‐jejunum which was found to have numerous diverticula surrounding the closed‐loop obstruction and contained perforation. Pathology findings showed evidence of acute on chronic jejunal diverticulitis. Jejunal diverticulosis with complications may present with an acute abdomen and peritonitis. Closed‐loop bowel obstruction and contained perforation secondary to acute on chronic jejunal diverticulitis is uncommonly thought of and should be considered in the differential diagnosis. Additionally, the association between PMR and diverticular disease is notable. While the patient had a remote history but no active PMR on presentation, studies suggest a possible association between gut inflammation and rheumatologic disease. This association should prompt clinicians to consider appropriate therapies and bear in mind the potential risk for diverticular perforation if glucocorticoids are given to treat PMR. Jejunal diverticulosis with multiple complications such as closed‐loop bowel obstruction and contained perforation secondary to acute on chronic jejunal diverticulitis is rare and may present with an acute abdomen and nonspecific symptoms. Including rare pathologies as such in the differential diagnosis may prevent misdiagnosis and delayed treatment. While further investigation is needed, the association between diverticulosis and PMR is noteworthy as patients who present with both diseases would require mindful management due to the potential risk of diverticular perforation after treatment with steroids.
High‐Throughput Screening Technologies of Efficient Catalysts for the Ammonia Economy
Authors: Quan Xu , Cheng Ming , Wang Ke , Hu Linlong , Shi Yao , Yan Mi , Xie Pengfei 
Published: October 2024

AbstractDriven by the growing global demand for sustainable energy, ammonia is gaining recognition as a crucial energy carrier with the potential for widespread manufacturing. This has spurred the emergence of a “sustainable ammonia economy”. Efficient catalyst development is paramount to achieving this purpose. Although the traditional trial‐and‐error methods have led to substantial progress, they are inherently time‐consuming. In recent years, high‐throughput screening strategies are revolutionizing catalyst discovery, offering an efficient and cost‐effective approach for identifying high‐performance catalysts across various processes within the ammonia economy. This review explores recent advancements in these rapid catalyst screening techniques for ammonia‐based processes. By outlining the general screening principles and the key steps involved in the computational analysis of catalysts relevant to different stages of the ammonia economy, this review aims to provide fundamental insights for the development of novel catalysts using these accelerated methods.
Sustainability and Technoeconomic Assessment of Polygeneration Process for LNG Cold Recovery
Authors: Ganta Hrithika , Gunjal Om Rajesh , Agarwal Satakshi , Dutta Arnab 
Published: October 2024

AbstractLiquefied natural gas (LNG) regasification terminals have specification that necessitates adjustment of heating value of LNG feed. One strategy to reduce heating value is to separate heavier hydrocarbons from LNG by utilizing LNG cold energy. The amount of cold energy utilized in recovering heavy hydrocarbon is much less resulting in wastage of remaining cold energy. To reverse this wastage, we propose a polygeneration process that encompasses an organic Rankine cycle to generate electricity and refrigeration for cold storage warehouse cooling and data center cooling by utilizing remaining cold energy. Based on process simulation and optimization, we found that a significant amount of cold energy is utilized resulting in an avoided CO2 emission, thereby enhancing sustainability of an LNG regasification terminal.