bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of weight captured via electronic health record and cellular scales to the gold‐standard clinical method
Authors: Gavin Kara L. , Almeida Emily J. , Voils Corrine I. , Crane Melissa M. , Shaw Ryan , Yancy William S. , Pendergast Jane , Olsen Maren K. 
Published: January 2023

AbstractIntroductionObtaining body weights remotely could improve feasibility of pragmatic trials. This investigation examined whether weights collected via cellular scale or electronic health record (EHR) correspond to gold standard in‐person study weights.MethodsThe agreement of paired weight measurements from cellular scales were compared to study scales from a weight loss intervention and EHR‐collected weights were compared to study scales from a weight loss maintenance intervention. Differential weight change estimates between intervention and control groups using both pragmatic methods were compared to study collected weight. In the Log2Lose feasibility weight loss trial, in‐person weights were collected bi‐weekly and compared to weights collected via cellular scales throughout the study period. In the MAINTAIN weight loss maintenance trial, in‐person weights were collected at baseline, 14, 26, 42 and 56 weeks. All available weights from the EHR during the study period were obtained.ResultsOn average, in Log2Lose cellular scale weights were 0.6 kg (95% CI: −2.9, 2.2) lower than in‐person weights; in MAINTAIN, EHR weights were 2.8 kg (SE: −0.5, 6.0) higher than in‐person weights. Estimated weight change using pragmatic methods and study scales in both studies were in the same direction and of similar magnitude.ConclusionBoth methods can be used as cost‐effective and real‐world surrogates within a tolerable variability for the gold‐standard.Trial registrationNCT02691260; NCT01357551.
Modification of gelatin and photocured 3D‐printed resin to prepare biomimetic phantoms for ultrasound‐guided minimally invasive surgeries
Authors: Chen Chien‐Hua , Huang Yi‐Fan , Chen Po‐Hao , Hsu Yu‐Tung , Jaw Fu‐Shan , Ho Ming‐Hua 
Published: January 2023

AbstractThe main challenge of ultrasound‐guided minimally invasive surgeries is to carry out treatments through small boreholes in the patient's body surface with sub‐millimetric accuracy and facility offered by ultrasound instruments. Thus, the phantoms' biomimetic appearances, acoustic characteristics, and mechanical properties are essential for healthcare professionals. In this study, gelatin and 3D‐printed photo‐resin phantoms were developed for hard and soft tissues, respectively. Using glutaraldehyde (GA) and formaldehyde (FA) to crosslink gelatin phantoms, the mechanical strength, ultrasound velocity, acoustic impedance, needle insertion forces, and antiseptic periods were improved, and the addition of silica nanoparticles raised the acoustic impedance. For 3D‐printed phantoms, the acoustic impedance ascended with hydrophilic polyethylene glycol diacrylate (PEGDA) oligomers. The additives applied in this study successfully made the gelatin and photo‐resin phantoms more mimetic to muscle and bone tissues, allowing their application in preoperative preparations.
Dem Kernbrennstoff auf der Spur
Authors: Raiwa Manuel , Kneip Nina , Walther Clemens , Wendt Klaus 
Published: January 2023

ZusammenfassungDurch die Kombination von Resonanzionisation und kommerzieller Sekundärionen‐Massenspektrometrie ist es möglich, die elementare Zusammensetzung und die Isotopenverhältnisse von kleinsten Partikeln zu bestimmen. Dabei erlaubt die Auswahl geeigneter Anregungsleitern die effektive Unterdrückung isobarer Störungen. Das Verfahren kann eingesetzt werden, um den Ursprungsreaktor von kleinsten Kernbrennstofffragmenten in der Umwelt zu identifizieren. Im Zuge der aktuellen Ereignisse in der Ukraine lassen sich auf diese Weise alte Kontaminationen des Reaktors von Tschernobyl von potenziell neuen des Kernkraftwerks Saporischschja unterscheiden.
Diffuse alveolar hemorrhage in children with interstitial lung disease: Determine etiologies!
Authors: Knoflach Katrin , Rapp Christina Katharina , Schwerk Nicolaus , Carlens Julia , Wetzke Martin , Emiralioğlu Nagehan , Kiper Nural , Ring Astrid Madsen , Buchvald Frederik , Manali Effrosyni , Papiris Spyros , Reu‐Hofer Simone , Kappler Matthias , Schieber Alexandra , Seidl Elias , Gothe Florian , Robinson Peter N. , Griese Matthias ,   The ChILD EU Collaborators
Published: January 2023

AbstractObjectiveDiffuse alveolar hemorrhage (DAH) in children is a rare condition resulting from different underlying diseases. This study aimed at describing characteristics and diagnostic measures in children with ILD (children's interstitial lung disease, chILD) and DAH to improve the diagnostic approach by increasing clinician's awareness of diagnostic shortcomings.Patients and MethodsA retrospective data analysis of patients with ILD and DAH treated in our own or collaborating centers between 01/07/1997 and 31/12/2020 was performed. Data on clinical courses and diagnostic measures were systematically retrieved as case‐vignettes and investigated. To assess suitability of diagnostic software‐algorithms, the Human Phenotype Ontology (HPO) was revised and expanded to optimize conditions of its associated tool the “Phenomizer.”ResultsFor 97 (74%) of 131 patients, etiology of pulmonary hemorrhage was clarified. For 34 patients (26%), no underlying condition was found (termed as idiopathic pulmonary hemorrhage, IPH). Based on laboratory findings or clinical phenotype/comorbidities, 20 of these patients were assigned to descriptive clusters: IPH associated with autoimmune features (9), eosinophilia (5), renal disease (3) or multiorgan involvement (3). For 14 patients, no further differentiation was possible.ConclusionComplete and sometimes repeated diagnostics are essential for establishing the correct diagnosis in children with DAH. We suggest assignment of patients with IPH to descriptive clusters, which may also guide further research. Digital tools such as the Phenomizer/HPO are promising, but need to be extended to increase diagnostic accuracy.
Effect of tenofovir containing ART on renal function in patients with moderate/severe reduced creatinine clearance at baseline: A retrospective study at two referral hospitals in Namibia
Authors: Kalemeera Francis , Godman Brian , Stergachis Andy , Rennie Tim 
Published: December 2022

AbstractPrescription of tenofovir disoproxil fumarate (TDF) for patients with baseline creatinine clearances (CrCl) <60 mL/min is said to increase risk of further decline in CrCl. Study objectives were to assess incidence of improvement and predictors thereof; to assess incidence of decline and transition to lower stages of CrCl; and comparison of declines between patients with a baseline CrCl < 60mL/min (group‐I) and ≥ 60 mL/min (group‐II). The study was retrospective, included patients 16 yrs or older who received TDF‐containing ART. Improvement and decline were defined as ≥ 25% increase or decrease in CrCl, respectively. Binary logistic regression was performed to identify predictors of improvement. Groups I and II had 2862 and 7526 patients, respectively. In group‐I, improvement in CrCl was observed in 40.1% (n = 1146), and was associated with stage IV of CrCl (adjusted Odds Ratio [aOR]=13.4 [95% CI: 6.7 ‐ 26.9, P < .001]); male gender (aHR = 1.8 [95% CI: 1.5 ‐ 2.2, P < .001]); and a poor HIV‐status (aHR = 1.2 [95% CI: 1.0 ‐ 1.4], P = .033). In group‐I and group‐II, respectively, decline occurred in 2.3% and 13.0%, (P < .001); transition to lower stages occurred in 1.0% and 25.2% (P < .001); and migration to stage IV CrCl occurred in 1.0% and 0.5% (P < .001). Improvement was more likely than decline in group‐I patients. Although, group‐I patients were more likely to experience new onset severe reduced CrCl than group‐II patients, the proportions were extremely low. TDF should not be withheld from HIV‐positive patients with a baseline CrCl < 60 mL/min.
Predestined Steady‐State Entanglement under Pure Vacuum Noise
Authors: Zhou Yuebing , Hu Jiawei , Yu Hongwei 
Published: December 2022

AbstractEver since the seminal work by Yu and Eberly [Phys. Rev. Lett. 93, 140404 (2004)], it has become widely accepted that nonlocal entanglement is more fragile than local coherence, in the sense that even under the influence of pure vacuum noise, the two‐qubit entanglement may end within a finite time, while the single‐qubit coherence always decays exponentially. By contrast, in this paper, it is shown that, for a pair of rotating qubits under pure vacuum noise with appropriate orbital radius and angular velocity, nonlocal entanglement as compared to local coherence is not only more resilient against vacuum noise to be preserved in the steady‐state for initially entangled states, but more importantly is also predestined to be created and be preserved for initially separable states. The generation of predestined entanglement here is essentially different from the dissipative steady‐state entanglement generation in existing schemes insofar as it is inevitably generated in pure vacuum instead of an elaborately designed environment.
Electrochemical Detection of Chloramphenicol Using Metal Free Ordered Mesoporous Carbon
Authors: Banerjee Rumeli , Ghosh Debojit , Bhaduri Samanka Narayan , Biswas Rima , Biswas Papu 
Published: January 2023

AbstractChloramphenicol (CAM), a broad‐spectrum antibiotic, is restricted by the European Union (E. U.) and many other countries from treating food‐producing animals due to its severe side effects. Therefore, the rapid and sensitive detection of CAM in food products is crucial. Herein, a simple metal‐free electrochemical sensor based on mesoporous carbons: mesostructured 3 from Korea (CMK‐3) and carbon nanocage, CKT (carbons from KIT‐5), are fabricated and used to detect and estimate CAM. The catalysts are well characterized by means of XRD, SEM, HRTEM, BET, XPS. The high specific surface area (770.4 m2 g−1), pore volume (0.984 cm3 g−1), and interconnected ion diffusion channels make CMK‐3 more advantageous than CKT, reflected in its rapid current response, higher sensitivity, and selectivity towards CAM. In the electrochemical determination process using cyclic voltammetry (CV), CMK‐3 shows a better response than bare glassy carbon electrodes and CKT. Moreover, at optimum conditions, the synthesized electrochemical sensor CMK‐3 exhibits a lower limit of detection and limit of quantification values of 3.3 μM and 11.1 μM, respectively, with a sensitivity of 6.9 A μM−1 cm−2. Moreover, the proposed sensor is also utilized for CAM detection in real samples like milk and eye drop with appreciable selectivity and satisfactory recovery of 90.5–98.68 % for milk and eye drop samples.
Alkaline Transition Metal‐Free Oxidative Coupling of Benzylic and Quasi Benzylic sp3 Bonds with O2
Authors: Poorjafari Jafroodi Parian , O Mahmoodi Nosrat 
Published: January 2023

AbstractAn in‐situ strategy is reported for the transition‐metal‐free oxidation of a benzylic H‐pair to perform Csp3−Csp3 bond formation. This study used sixteen benzylic and quasi benzylic reactants of primary and secondary alkyl aryl compounds, e. g., toluene, pyridine, and quinoline derivatives, to perform an oxidative coupling reaction via convenient air oxygen (O2) and MeOH‐KOH solution with a yield of 0–98 %. We now report using an in‐situ green transition‐metal‐free oxidative coupling strategy for C−C bond formation. In other attempts, metal‐catalyzed oxidation of the benzylic sp3 C−H bond of the methylquinoline has been done to perform the sp3 functionalization reaction. The reaction of 2‐methylqunioline with phenylacetylene in the presence of CuCl catalyst completed to isoxazole linkage product.
Carbon Paste Modified with Peony‐Like CuO : Tb3+Nanostructures for the Simultaneous Determination of Sumatriptan and Naproxen in Biological and Pharmaceutical Samples
Authors: Taherizadeh Mozhgan , Jahani Shohreh , Moradalizadeh Mehran , Foroughi Mohammad Mehdi 
Published: January 2023

AbstractThis work studied a new carbon paste electrode modified with peony‐like CuO : Tb3+nanostructure (P−L CuO : Tb3+NS/CPE) for electrochemical detection of sumatriptan and naproxen using cyclic voltammetry, chronoamperometry and differential pulse voltammetry. Based on the findings, there was an improvement in the voltammetric behavior of sumatriptan and naproxen on the P−L CuO : Tb3+NS/CPE surface when comparing with the bare CPE. The correlation of oxidation currents with the pH value, concentration and sweep rate of supporting electrolyte were determined for the optimization of conditions to detect the sumatriptan and naproxen. The surfaces of modified and unmodified electrodes were characterized as well. The diffusion‐control processes were confirmed on the basis of anodic peak findings. The results also revealed a two‐electron transfer process. The sumatriptan and naproxen were co‐detected via the modified electrode, with a range of 0.01‐800 μM and 0.01–700 μM respectively, and a detection limit of 3.3 nM and 2.7 nM, sequentially. An accuracy was found by the differential pulse voltammetry for co‐detection of these two drugs in pharmaceutical preparations and pathological specimens. In conclusion, we suggest the proposed approach for electrical determinations in the management of environmental contamination and industrial quality because of its unique properties like facile sample preparation, and appreciable sensitivity, repeatability and reproducibility.
QM/MM Studies on Enzyme Catalysis and Insight into Designing of New Inhibitors by ONIOM Approach: Recent Update
Authors: Sharma Himani , Raju Baddipadige , Narendra Gera , Motiwale Mohit , Sharma Bhavna , Verma Himanshu , Silakari Om 
Published: January 2023

AbstractComputational enzymology is a rapidly developing area that uniquely provides deep insight into the fundamental processes of biological catalysis at the atomic level. Such in‐depth insight can ultimately be employed in designing potential inhibitors against the targets of interest. Computational enzymology covers a wide range of in‐silico approaches for investigating the enzyme‐catalyzed reaction mechanisms, among which combined quantum mechanics (QM) /molecular mechanics (MM) approaches have gained a lot of attention nowadays. This advanced approach generally involves a QM method (i. e. a method that estimates the electronic structure of the active site) and a simpler MM method (a method that includes the enzyme environment) to understand the enzymatic reactions. The QM/MM method has been widely tested in understanding the molecular mechanisms both at the structural and energetic levels and observed to best correlate with experimental studies of the enzymatic mechanism. It proposes a new mechanism that ultimately opens a new route for designing new potent, efficacious enzyme inhibitors. This review mainly covers wide applications of the ONIOM (Our own N‐layer Integrated molecular Orbital Molecular mechanics) method for decoding the enzymatic catalysis mechanism or designing potential small molecule inhibitors as treatment therapeutics in terms of free energy profiles. Moreover, this article also highlights employing QM/MM method in comprehending the mechanisms for drug metabolism and resistance (owing to mutations). This write‐up may encourage medicinal chemists and molecular biologists to explore this approach to propose more promising therapeutics to improve the quality of treatment.
A Review of Transition Metal Compounds as Functional Separators for Lithium‐Sulfur Batteries
Authors: Zhang Peng , Yue Liangliang , Liang Qiuyang , Gao Heng , Yan Qiong , Wang Li 
Published: January 2023

AbstractLithium‐sulfur (Li−S) batteries have great potential for the development of next‐generation high‐energy‐density secondary batteries owing to their high theoretical energy density, active material (sulfur) environmental friendliness, and low cost. However, their application is still impeded by the inherent sluggish kinetics and solubility of intermediate products of the sulfur cathode. Interface design is an important direction to address challenges in the development of Li−S batteries. The modification of the separator has been shown to effectively suppress the shuttling effect of physical hindrance or chemical bonding without affecting the utilization of active materials. This review encompasses the application of nanostructured transition metal oxides (TMOs), transition metal sulfides (TMSs), transition metal nitrides (TMNs), transition metal phosphides (TMPs), such as incorporating functional separators beyond the approach for preparing novel cathodes, and discusses their composites in a new multifunctional barrier layer for Li−S batteries. The objective properties of various metal compounds and the effect of the shuttle effect in particular on the electrochemical performance in Li−S batteries are highlighted, and give an outlook on the promising approaches for the construction of reliable Li−S batteries.
Tandem Denitrogenation Oxidative Coupling Reaction of Phenyl Vinyl Azides and Cyclic Ethers Under Metal‐Free Conditions
Authors: Mou Dan , Li Qian , Du Zhengyin 
Published: January 2023

AbstractAn efficient synthesis of α‐oxoalkyl ketones is described. The current method is the coupling reaction of phenyl vinyl azides and cyclic ethers under metal‐free conditions. The reaction is conducted with KI as the additive and TBHP (70 % solution in water) as the oxidant at 60 °C for 12 h. A wide range of α‐oxyalkylated ketones with broad functionalities has been synthesized in moderate to good yields.
Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule
Authors: Hitler Louis , Eze John F. , Nwagu Adanna D. , Edet Henry O. , Unimuke Tomsmith O. , Eno Ededet A. , Osabor Vincent N. , Adeyinka Adedapo S. 
Published: January 2023

AbstractThe utilization of nanomaterials as efficient delivery systems to specific metabolic sites is essential for harnessing the utmost therapeutic potency of drugs leading to a tremendous quest in the design of efficient drug delivery systems. In this present study, appropriate level of quantum chemical calculation by applying DFT/ωB97XD/6‐311G+ (d, p) method was utilized to investigate the effectiveness of C12N12, and C12P12 nanocages as delivery systems for alendronate drug. The properties of an ideal nano‐delivery system with regards to potential constraints during fabrication are being considered. The highest adsorption energy in C12N12 was observed in interaction site CN_CH −7.355 eV while interaction site CP_CH was observed with the highest Eads −3.518 eV for C12P12. These interaction sites in studied nanocages are suitable for the delivery of alendronate to target site. Our results for energy gap show that studied nanocages are good for the delivery of alendronate drug. The natural bond orbital analysis confirms nanocages and various interactions to be stable. Non‐covalent interaction and quantum theory of atoms in molecules were used to probe the effectiveness of the nanomaterials as delivery materials and confirms strong interaction between drug alendronate and nanocages.
Computational Studies Provide a Molecular Basis for the Quorum Sensing Inhibitory Action of Compounds from Dioon spinulosum Dyer Ex Eichler
Authors: Mensah Jehoshaphat Oppong , Boakye Aaron , Manu Prince , Nketia Prisca Baah , Gasu Edward Ntim , Asiamah Isaac , Borquaye Lawrence Sheringham 
Published: January 2023

AbstractIn Pseudomonas aeruginosa, quorum sensing (QS) plays a key role in biofilm formation and the regulation of other virulence factors which make the bacterium resistant to antibacterial action. During QS, LasR is critical for transcriptional activation and virulence gene regulation. In this study, 21 compounds identified in the anti‐quorum sensing and antibiofilm extracts of Dioon spinolosum were screened against LasR using molecular docking and molecular dynamics (MD) simulations. From molecular docking, 8 compounds had docking scores better than the natural autoinducer molecule, and were therefore subjected to molecular dynamics simulations. MD analysis revealed that the compounds bound strongly to LasR while exposing the binding pocket to bulk solvent. This potentially leads to protein aggregation and prevention of LasR dimerization. Hence, this study provides molecular basis for the anti‐quorum sensing and antibiofilm activities of compounds isolated from Dioon spinulosum and thus, can be considered for antibiotics development.
Synthesis and Application of Acylhydrazone Probe with High Selectivity and Rapid Detection of Mercury Ion
Authors: Shi Tianzhu , Xie Zhengfeng , He Jiawei , Wu Fuyong , Li Honghe , Guo Ju , Zhao Jingjing 
Published: January 2023

AbstractA Schiff base acylhydrazone fluorescent probe (DPTYMH) was designed and synthesized using 3‐bromo‐N,N‐diphenylaniline, 5‐formyl‐2‐thiopheneboronic acid, and 2‐hydroxybenzohydrazide. The structure was then verified by 1H NMR, 13C NMR and HR‐MS. DPTYMH exhibited positive solvent photochromic effect based on the mechanism of intra‐molecular charge transfer (ICT), and demonstrated effectiveness, high selectivity, and specificity to capture mercury ion (Hg2+). The response time and the detection limit of DPTYMH on Hg2+ was under 10 s and as low as 1.01×10−8 M, respectively. Density Functional Theory (DFT) calculation and 1H NMR were used to investigate the potential coordination mechanism. The Hg2+ level of several water samples had been effectively analyzed using DPTYMH. The molecular logic gate was also built using Hg2+ and EDTA as chemical inputs by taking use of DPTYMH′s reversibility in the presence of EDTA. Moreover, the DPTYMH was produced as test strips, which has the enormous potential to detect Hg2+ ions in the environment.
The Multi‐Pharmacological Targeted Role of Indole and its Derivatives: A review
Authors: Suliphuldevara Mathada Basavarajaiah , Gunavanthrao Yernale Nagesh , Basha Jeelan N. 
Published: January 2023

AbstractHeterocycles are a privileged motif that appears as a momentous objective in medicinal chemistry. An important class of compounds for drug discovery and design is indole and its derivatives, which have been examined for a variety of biological activities. Therefore, it is noteworthy in the modern progress of synthetic, medicinal chemistry; the last decade has been onlooker with a multitude of reports on several indole derivatives corroborating these chemical entities to be a renowned target for the discovery of new drugs. The current study includes brief natural sources of indole, and a new range of commercially available indole‐based drugs. Additionally, this review discusses the numerous facets of the structure‐activity relationship study (SARs) and provides information about the varied pharmacological effects of indole derivatives. The literature data presented for the anti‐pharmacological agents herein covers largely from the year 2015 to mid of 2022.