bluuebunny/crossref_metadata_2025_split huggingface dataset:
Leitfähigkeitsuntersuchungen am smektischen flüssigen Kristall 3‐[N‐(p‐Äthoxybenzyliden)‐amino]‐6‐n‐butylpyridin
Authors: Heppke G. , Schneider F. 
Published: November 2023

AbstractDie elektrische Leitfähigkeit von 3‐[N‐(p‐Äthoxybenzyliden)‐amino]‐6‐n‐butylpyridin wird in der nematischen und den beiden smektischen Phasen in Abhängigkeit von der Temperatur untersucht. Während in der nematischen Phase die Leitfähigkeit parallel zum Direktor größer als senkrecht zu dieser Richtung ist, kehren sich die Verhältnisse in der smektischen Phase um. Bei der tiefsten Meßtemperatur von 20°C beträgt die Leitfähigkeit parallel zum Direktor nur 10% der Senkrechtleitfähigkeit.
Polyreaktionen in orientierten Systemen, 5*) Polyacryl‐ und ‐methacryl‐Schiffsche Basen mit flüssig‐kristallinen Eigenschaften
Authors: Perplies Eberhard , Ringsdorf Helmut , Wendorff Joachim H. 
Published: November 2023

AbstractFlüssig‐kristalline Acryl‐ und Methacryl‐Schiffsche Basen wurden in Lösung und in der isotropen sowie anisotropen Schmelze polymerisiert. Die Eigenschaften der Polymeren wurden ermittelt und die Struktur der bei verschiedenen Bedingungen hergestellten Polymeren röntgeno‐graphisch untersucht. Die nematische Struktur der Monomeren geht bei der Polymerisation in eine smektische Struktur über. Während die polymeren Acrylester vernetzt waren, erwiesen sich die Polymethacrylester als unvernetzt. Sie zeigten typisch flüssig‐kristalline Strukturen und Eigenschaften.
EPR‐Spektren von Spin‐Labeln in Modell‐Membranen
Authors: Schindler Hansgeorg , Seelig Joachim 
Published: November 2023

AbstractVerschiedene Spin‐Label (Fettsäurelabel, Steroidlabel) werden verwendet, um die Struktur und molekulare Bewegung in einer flüssig kristallinen Doppelschicht (Lipid Bilayer) zu untersuchen. Die EPR‐Spektren werden störungstheoretisch berechnet und computersimuliert. Die CH2‐Ketten zeigen eine schnelle anisotrope Bewegung. Die Rotationsdiffusion der Label um ihre Längsachsen ist R∥ ≈︁ 108/sec; die Rotationsdiffusion senkrecht zu dieser Achse R⊥ ≈︁ ist für die Steroidlabel R⊥ ≈︁ 108/sec. Die Viskosität der Phase liegt im Intervall 4,6 cp ≤ η 5,7 cp. Die Moleküle der Phase sind oberhalb von 20°C parallel zur Normalen der Doppelschicht orientiert; unterhalb von etwa 20°C zeigen die Label eine zunehmende Neigung der Kohlenwasserstoffketten bezüglich der Normalen an.
Deuterium‐magnetische Resonanzspektroskopie an spezifisch deuterierten flüssigen Kristallen
Authors: Niederberger Werner , Seelig Joachim 
Published: November 2023

AbstractIn einer lamellaren Phase aus Na‐Dekanoat, Dekanol und Wasser wurden die beiden Kohlenwasserstoffketten an verschiedenen Stellen spezifisch deuteriert. Mit Deuterium‐magnetischer Resonanzspektroskopie wurde der Ordnungsgrad der einzelnen Kettensegmente gemessen. Sein Wert ist über den größten Teil der Ketten konstant und fällt erst über die letzten 3–4 Kohlenstoffatome rasch ab. Dieses Resultat wird mit einem Modell erklärt, bei dem in den bevorzugt parallel orientierten Ketten ungefähr eine fluktuierende Kinke pro Kette auftritt, die sich an einer bestimmten Kettenstelle kürzer als 10−6 s aufhält.
Synthesis of a water‐stable CsPbBr3 perovskite for selective detection of mercury ion in water
Authors: Huang Jingtao , Hu Yi‐Lin , Liu Jin‐Zhou , Zhang Hai‐Chi , Cao Qiu‐E , Li Rong Sheng , Ling Jian 
Published: November 2023

AbstractBy using the method of low‐temperature crystallization, CsPbBr3 perovskite nanocrystals (PNCs) coated with trifluoroacetyl lysine (Tfa‐Lys) and oleamine (Olam) were synthesized in aqueous solution. The structure of the CsPbBr3 PNCs was characterized by many methods, such as ultraviolet (UV)‐visible absorption spectrophotometer, fluorescence spectrophotometer, transmission electron microscopy (TEM), and X‐ray diffraction (XRD) pattern. The fluorescence emission of the CsPbBr3 PNCs is stable in water for about 1 day at room temperature. It was also found that the fluorescence of the PNCs could be obviously and selectively quenched after the addition of mercury ion (Hg2+), allowing a visual detection of Hg2+ by the naked eye under UV light illumination. The fluorescence quenching rate (I0/I) has a good linear relationship with the addition of Hg2+ in the concentration range 0.075 to 1.5 mg/L, with a correlation coefficient (R2) of 0.997, and limit of detection of 0.046 mg/L. The fluorescence quenching mechanism of the PNCs was determined by the fluorescence lifetime and X‐ray photoelectron spectroscopy (XPS) of the PNCs. Overall, the synthesis method for CsPbBr3 PNCs is simple and rapid, and the as‐prepared PNCs are stable in water that could be conveniently used for selective detection of Hg2+ in the water environment.
One pot production of Co core/carbon shell materials and their electrocatalytic properties
Authors: Shin Yunseok , Park Sungjin 
Published: November 2023

AbstractThe oxygen reduction reaction (ORR) is a kinetically sluggish reaction because it requires the transfer of four electrons. In this work, one‐pot process involving thermal treatment of Co(II) acetylacetonate is developed. The resulting core–shell material (Co@C‐800) consists of metallic Co cores encapsulated by carbon‐based layered shells. Morphological analysis reveals the core–shell structures, with core particles surrounded by carbon networks. Chemical characterization using various spectroscopic techniques indicates the presence of metallic Co as the major component in Co@C‐800, with minor Co species exhibiting higher oxidation states. Raman spectroscopy confirms the formation of sp2‐hybridized carbon shells. Co@C‐800 displays efficient electrocatalytic ORR performance, evidenced by high onset and half‐wave potentials. The excellent durability and stability of Co@C‐800, demonstrated through resistance to methanol poisoning and cyclic testing, suggest the potential of core–shell materials as a practical electrocatalyst.
Chyluria secondary to disseminated tuberculosis in a 13‐year‐old female child: A case report
Authors: Bhatta Mukesh , Subedi Rejeena , Shah Abhishek , Baral Ranjita , Rauniyar Lalan Prasad , Shrestha Shishir , Ghimire Asha 
Published: November 2023

Key Clinical MessageWe report the case of chyluria secondary to disseminated tuberculosis in a 13‐year‐old female child who presented with passage of white colored urine since 5 months, progressive weight loss for 3 months, abdominal distension for 2 months, generalized swelling of body for 15 days, and pain in abdomen for 10 days. Child had good recovery following treatment with antitubercular drugs. Though chyluria is uncommon in children, tuberculosis could be considered as a differential, after ruling out filariasis.
Lipase mediated new chemo‐enzymatic synthesis of (RS)‐, (R)‐, and (S)‐bunolol
Authors: Patlolla Ravinder Reddy , Deepthi Pulivarthi , Raveena Gajjala , Rosangzuala Khawlhring , Tejaswini Somarowthu , Prakasham Reddy Shetty , Banoth Linga 
Published: November 2023

AbstractThe β‐adrenergic receptor blocking agents are an important class of drug molecules. The present study reports a new chemo and chemo‐enzymatic synthetic process for (RS)‐, (R)‐, and (S)‐bunolol, one of the potent β‐adrenergic receptor blocker. In chemo‐enzymatic process, CAL L4777 lipase was employed for enantioselective kinetic resolution to synthesize the enantiopure (R)‐alcohol and (S)‐ester from the corresponding racemic alcohol. Thereafter, the corresponding (R)‐alcohol and deacylated (S)‐ester were treated with tert‐butylamine to produce (S)‐ and (R)‐bunolol, respectively. In chemical approach, epichlorohydrin (RS‐, R‐, and S‐) was used as a starting material via respective (RS)‐, (S)‐, and (R)‐glycidyl ether as intermediates for synthesis of enantiomeric (RS)‐, (R)‐, and (S)‐bunolol. In comparison between two approaches, it was found that the chemo‐enzymatic process was more effective and resulted in enantiomeric excess of 98% with 35% yield.
Theoretical study of the interaction between the antibiotic linezolid and the active site of the 50S ribosomal subunit of the bacterium Haloarcula marismortui
Authors: Grandini Giulia Saneti , Morgon Nelson Henrique , de Souza Aguinaldo Robinson 
Published: November 2023

AbstractFirst antibiotic in the oxazolidinone class, linezolid fights gram‐positive multiresistant bacteria by inhibiting protein synthesis through its interaction with the 50S subunit of the functional bacterial ribosome. For its antimicrobial action, it is necessary that its chiral carbon located in the oxazolidinone ring is in the S‐conformation. Computational calculation at time‐dependent density functional theory methodology, ultraviolet–visible (UV–Vis), and electronic circular dichroism spectra was obtained for noncomplexed and complexed forms of linezolid to verify the possible chirality of nitrogen atom in the acetamide group of the molecule. The molecular system has two chiral centers. So, there are now four possible configurations: RR, RS, SR, and SS. For a better understanding of the system, the electronic spectra at the PBE0/6‐311++G(3df,2p) level of theory were obtained. The complexed form was obtained from the crystallographic data of the ribosome, containing the S‐linezolid molecular system. The computational results obtained for the electronic properties are in good agreement with the experimental crystallographic data and available theoretical results.
Chemotherapy and adjuvant therapies' impact on the internal remodeling process of bone and its mechanical behavior for breast cancer patients
Authors: Ait Oumghar Imane , Barkaoui Abdelwahed , Merzouki Tarek , Guenoun Daphne , Chabrand Patrick 
Published: November 2023

AbstractBreast cancer is a significant public health issue affecting women worldwide. While advancements in treatment options have led to improved survival rates, the impact of breast cancer and its treatments on bone health cannot be overlooked. Bone remodeling is a complex process regulated by the delicate balance between bone formation and resorption. Any disruption to this balance can lead to decreased bone density, increased fracture risk, and compromised physical function. To investigate the effects of breast cancer and its treatments on bone remodeling, a finite element model was developed in this study. This model incorporated bone remodeling equations to simulate the mechanical behavior of bone under different conditions. The ABAQUS/UMAT software was used to simulate the behavior of bone tissue under the influence of breast cancer and treatments. Our findings suggest that bone loss is more pronounced after secondary breast cancer and treatment, leading to bone loss (6%–19% decrease in BV/TV), reduced bone stimulation, and decreased effectiveness of physical activity on recovery. These results highlight the importance of early intervention and management of bone health in breast cancer patients to mitigate the negative impact of cancer and treatment on bone remodeling.
HIF‐1α‐inhibited Nanophotosensitizers for Near‐infrared Fluorescence Imaging‐guided Enhanced Photodynamic Therapy
Authors: Yin Likun , Zhang Xi , Diao Shanchao , Liu Yaxin , Gu Xuxuan , Zhou Wen , Xie Chen , Fan Quli 
Published: November 2023

AbstractPhotodynamic therapy (PDT) holds great potential in cancer therapy by virtue of its high precision, non‐invasiveness and low side effect. However, the hypoxic environment of solid tumor significantly restricts the efficacy of PDT. To improve the hypoxic microenvironment, inhibiting the hypoxia‐inducible factor 1α (HIF‐1α) is a rational approach. However, the related small molecule inhibitors suffer from the issue of poor tumor targeting. Herein, we design a nanophotosensitizer AmPPa NP which can inhibit HIF‐1α and conduct PDT with improved efficacy. AmPPa NP is prepared by first encapsulating a hydrophobic NIR photosensitizer mPPa into a carboxyl‐rich amphiphilic copolymer PSMA‐PEG, and then loading a positively charged HIF‐1α inhibitor acriflavine (ACF) on the surface of nanoparticle via electrostatic interaction. Under 635 nm laser irradiation, mPPa within nanoparticles can not only generate 1O2 for PDT but also emit NIR fluorescence signal for tumor imaging. In addition, such design makes ACF can be selectively released under acidic tumor microenvironment. Compared with mPPa NP without ACF loading, AmPPa NP can effectively inhibit HIF‐1α and shows improved PDT efficacy both in vitro and in vivo. This study thus provides a nanotheranostic platform for NIR fluorescence imaging‐guided enhanced PDT.
The Effect of BI 730357 (Retinoic Acid‐Related Orphan Receptor Gamma t Antagonist, Bevurogant) on the Pharmacokinetics of a Transporter Probe Cocktail, Including Digoxin, Furosemide, Metformin, and Rosuvastatin: An Open‐Label, Non‐randomized, 2‐Period Fixed‐Sequence Trial in Healthy Subjects
Authors: Choi HeeJae , Huang Fenglei , Flack Mary 
Published: November 2023

AbstractEvaluating Drug‐Drug Interactions (DDIs) for new investigational compounds requires several trials evaluating different drugs with different transporter specificities. By using a cocktail of drugs with different transporter specificities, a single trial could evaluate the pharmacokinetics (PKs) of each cocktail drug simultaneously, reducing the number of clinical DDI trials required for clinical development. We aimed to investigate the effect of steady‐state Boehringer Ingelheim (BI) 730357 (bevurogant) on the PKs of a validated and optimized 4‐component transporter cocktail. This open‐label, non‐randomized, 2‐period fixed‐sequence phase I trial compared transporter cocktail (0.25 mg digoxin/1 mg furosemide/10 mg metformin hydrochloride/10 mg rosuvastatin) with and without BI 730357 in healthy subjects aged 18‐55 years with body mass index 18.5‐29.9 kg/m2. During reference treatment/period 1, transporter cocktail was administered 90 minutes after breakfast. After a washout period, during test treatment/period 2, BI 730357 was dosed twice daily for 13 days, with transporter cocktail administered on day 1. The primary endpoints were the area under the concentration‐time curve of the analyte in plasma over the time interval from 0 extrapolated to infinity (AUC0‐∞) and the maximum measured concentration of the analyte in plasma (Cmax), and the secondary endpoint was the area under the concentration‐time curve of the analyte in plasma over the time interval from 0 to the last quantifiable data point (AUC0‐tz). Steady‐state BI 730357 increased digoxin (+48% to +94%), minimally affected metformin (−2% to −9%), furosemide (+12% to +18%), and rosuvastatin (+19% to +39%) exposure. Therefore, no clinically relevant inhibition of transporters OCT2/MATE‐1/MATE‐2K, OAT1/OAT3, OATP1B1/OATP1B3 was observed. Potential inhibition of breast cancer resistance protein noted as PK parameters of coproporphyrin I/III (OATP1B1/OATP1B3 biomarkers) remained within bioequivalence boundaries while rosuvastatin PK parameters (AUC0‐∞/Cmax/AUC0‐tz) exceeded the bioequivalence boundary. BI 730357 was safe and well tolerated. This trial confirms the usefulness and tolerability of the transporter cocktail consisting of digoxin, furosemide, metformin, and rosuvastatin in assessing drug‐transporter interactions in vivo.
A randomized, double‐blind phase 1b study evaluating the safety, tolerability, pharmacokinetics and pharmacodynamics of the NLRP3 inhibitor selnoflast in patients with moderate to severe active ulcerative colitis
Authors: Klughammer Barbara , Piali Luca , Nica Alexandra , Nagel Sandra , Bailey Lorna , Jochum Christoph , Ignatenko Stanislav , Bläuer Angela , Danilin Sabrina , Gulati Pratiksha , Hayward Joanne , Scepanovic Petar , Zhang Jitao David , Bhosale Satish , Chong Chui Fung , Christ Andreas 
Published: November 2023

AbstractBackgroundThe NLRP3 inflammasome drives release of pro‐inflammatory cytokines including interleukin (IL)‐1β and IL‐18 and is a potential target for ulcerative colitis (UC). Selnoflast (RO7486967) is an orally active, potent, selective and reversible small molecule NLRP3 inhibitor. We conducted a randomized, placebo‐controlled Phase 1b study to assess the safety, tolerability, pharmacokinetics (PK) and pharmacodynamics (PD) of selnoflast.MethodsNineteen adults with previous diagnosis of UC and current active moderate to severe disease were randomized 2:1 to selnoflast or placebo for 7 days. A dose of 450 mg QD (once daily) was selected to achieve 90% IL‐1β inhibition in plasma and colon tissue. Consecutive blood, sigmoid colon biopsies and stool samples were analyzed for a variety of PD markers. Safety and PK were also evaluated.ResultsSelnoflast was well‐tolerated. Plasma concentrations increased rapidly after oral administration, reaching Tmax 1 h post‐dose. Mean plasma concentrations stayed above the IL‐1β IC90 level throughout the dosing interval (mean Ctrough on Day 1 and Day 5: 2.55 μg/mL and 2.66 μg/mL, respectively). At steady state, post‐dose selnoflast concentrations in sigmoid colon (5‐20 μg/g) were above the IC90. Production of IL‐1β was reduced in whole blood following ex vivo stimulation with lipopolysaccharide (LPS) (in the selnoflast arm). No changes were observed in plasma IL‐18 levels. There were no meaningful differences in the expression of an IL‐1‐related gene signature in sigmoid colon tissue, and no differences in the expression of stool biomarkers.ConclusionsSelnoflast was safe and well‐tolerated. Selnoflast 450 mg QD achieved plasma and tissue exposure predicted to maintain IL‐1β IC90 over the dosing interval. However, PD biomarker results showed no robust differences between treatment arms, suggesting no major therapeutic effects are to be expected in UC. The limitations of this study are its small sample size and indirect assessment of the effect on IL‐1β in tissue.Trial registrationISRCTN16847938
Catalytic Water Oxidation by Ruthenium Complexes with Pyridine Alkoxide Ligands
Authors: Song Dan , Chen Jing , Wang Rui , Guo Zhenguo , Xie Jianhui , Liu Yingying 
Published: November 2023

AbstractLigand design is crucial for the design of robust and efficient molecular water oxidation catalysts (WOCs) based on metal complexes. Herein we report the water oxidation studies of a series of Ru WOCs bearing bipyridine dialkoxide ligands with different substituents. Combined with density functional theory (DFT) calculations, the proposed water oxidation mechanism is bimolecular coupling (I2M) of two seven‐coordinate (CN7) Ru=O species. The use of bulky phenyl groups on the planar alkoxide ligand helps to stabilize the high oxidation CN7 intermediates, without loss of ligand flexibility. This strategy may be useful for the design of other active WOCs.
Computational Studies on the Tropylium‐Catalyzed Carboxylic Acid O−H Insertion with Diazoesters: The Role of Homoaromaticity**
Authors: Anoop Anakuthil , Ganesh Venkataraman 
Published: November 2023

AbstractA tropylium‐catalyzed carboxylic acid O−H insertion with diazoesters was reported to provide α‐hydroxy esters through an activated carbene intermediate. This study presents a revised mechanism based on density functional theory (DFT) calculations involving a unique homoaromatic intermediate formed between the tropylium ion and the diazoester. The calculated energies of the intermediates and transition states support this revised mechanism. Our computational model explains the tropylium ion‘s binding to the diazoester, resulting in the homoaromatic intermediate. By comparing the reaction profiles of four different pathways, our findings contribute to a better understanding of the reaction mechanism and have potential implications for designing more efficient catalytic systems.
Synthesis of Densely Substituted Pyridines through 1,2‐Oxazine‐6‐ones Inverse Electron Demand Diels–Alder Reaction
Authors: Ivanov Dmitrii S. , Smirnov Alexander Yu. , Zaitseva Elvira R. , Mikhaylov Andrey A. , Baranov Mikhail S. 
Published: November 2023

AbstractDensely substituted pyridines are synthesized from available 1,2‐oxazin‐6‐ones and enamines through tandem hetero‐Diels–Alder and retro‐Diels–Alder reaction in 45–98 % yield.
Structural control of nickel nanowire arrays for use as non‐enzymatic glucose sensors
Authors: Shey Nicholas H. , Margetts Rebecca M. , Gillette Eleanor I. 
Published: November 2023

AbstractA series of non‐enzymatic electrochemical glucose sensors were prepared by template‐assisted electrodeposition of nickel to produce nickel nanowire arrays (NiNWAs) of varying lengths. These electrodes were analyzed for their performance as non‐enzymatic glucose sensors, in order to explore the relationship between nanowire structure and electrochemical sensor performance. All of the NiNWAs, regardless of length, had linear responses to glucose in the 0.05–10 mM range. However, an inverse relationship between wire length and sensitivity was observed: the shortest of the NiNWAs had a sensitivity of 160 μA mM−1 cm−2, while the longest NiNWA had a sensitivity of only 100 μA mM−1 cm−2. This indicates that, with no other change to material parameters, choosing an optimum length of nanowire provides significant improvement in performance. No change in electrochemical mechanism was observed by cyclic voltammetry, and no significant loss of selectivity was observed with varying nanowire length. This study demonstrates that the structural optimization of an electrode can provide significant performance enhancement for nickel‐based electrochemical sensors.
Past: Imperfect; Future: Tense
Authors: Wynia Matthew K. 
Published: November 2023

AbstractHow should the field of bioethics grapple with a history that includes ethicists who supported eugenics, scientific racism, and even Nazi medicine and also ethicists who created the salutary policy and practice responses to those heinous aspects of medical history? Learning humility from studying historical errors is one path to improvement; finding courage from studying historical strengths is another, but these can be in tension. This commentary lays out these paths and seeks to apply them both to a contemporary challenge facing the field: why hasn't bioethics been more at the forefront of efforts to address inequities in health and health care?
Trust in Health Care and Science: Toward Common Ground on Key Concepts
Authors: Taylor Lauren A. , Solomon Mildred Z. , Kaebnick Gregory E. 
Published: November 2023

AbstractThis essay summarizes key insights across the essays in the Hastings Center Report's special report “Time to Rebuild: Essays on Trust in Health Care and Science.” These insights concern trust and trustworthiness as distinct concepts, competence as a necessary but not sufficient input to trust, trust as a reciprocal good, trust as an interpersonal as well as structural phenomena, the ethical impermissibility of seeking to win trust without being trustworthy, building and borrowing trust as distinct strategies, and challenges to trustworthiness posed by the contingent nature of science. Together, these insights stand to advance an area of research that we believe has been historically stymied by conceptual confusion and a long‐standing insistence on treating trust as a purely instrumental good.