bluuebunny/crossref_metadata_2025_split huggingface dataset:
1H‐1,2,3‐Triazole−4H‐chromene−D‐glucose hybrid compounds: Synthesis and inhibitory activity against Mycobacterium tuberculosis protein tyrosine phosphatase B
Authors: Thanh Nguyen Dinh , Hai Do Son , Huyen Le Thi , Hanh Nguyen Thi , Anh Hoang Huu , Bich Vu Thi Ngoc , Hien Pham Thi Thu , Toan Vu Ngoc , Van Hoang Thi Kim , Giang Nguyen Thi Kim 
Published: November 2022

AbstractA series of 1H‐1,2,3‐triazole−4H‐chromene−D‐glucose hybrid compounds 7a–w were synthesized using click chemistry of 2‐amino‐7‐propargyloxy‐4H‐chromene‐3‐carbonitriles 5a–w. CuNPs@montmorillonite was used as a catalyst in the presence of DIPEA as an additive for this chemistry. All synthesized 1H‐1,2,3‐triazoles were examined for in vitro inhibition against Mycobacterium tuberculosis protein tyrosine phosphatase B (MtbPtpB). Nine 1H‐1,2,3‐triazoles, including 7c–e, 7h, 7i, and 7r–t, displayed remarkable inhibitory activity against MtbPtpB with IC50 < 10 μM; compound 7t exhibited the most potent inhibition in vitro with an IC50 value of 0.61 μM. Kinetic studies of the three most active compounds, 7c,h,t, showed their competitive inhibition toward the MtbPtpB enzyme. Induced‐fit docking and MM‐GBSA studies on the enzyme (PDB: 2OZ5) revealed that the most active compound 7t was more effective against MtbPtpB. Residues Arg64, Arg136, Ash165, Arg166, and Arg63 in the binding pocket were identified as potential ligand‐binding hot‐spot residues for ligand 7t. The binding free energy calculation by the MM‐GBSA approach for ligand 7t indicated that Coulomb, lipophilic, and van der Waals energy terms are major contributors to the inhibitor binding. Furthermore, the stability of the ligand‐protein complex and the structural insights into the mode of binding were confirmed by 300‐ns molecular dynamics simulation of 7t/2OZ5.
Energieeinsparungen durch das Recycling von Bauabfällen?
Authors: Müller Anette 
Published: November 2022

AbstractBauabfälle lassen sich im Hinblick auf Energieeinsparungen bei der Verwertung in drei Gruppen einteilen: 1. Asphaltabfälle: Durch seine thermoplastischen Eigenschaften ermöglicht das im Asphaltbruch bzw. ‐fräsgut vorhandene Altbitumen Einsparungen an neuem Bitumen im Mischgut. Dadurch können erhebliche Energieeinsparungen erreicht werden. 2. Abfälle der mineralisch gebundenen Baustoffe Beton, Kalksandstein, Porenbeton: Zurzeit können keine Energieeinsparungen, die sich aus den Baustoffeigenschaften oder dem Ablauf der Herstellung ergeben, erkannt werden. Subjektive Einflüsse wie sie z. B. aus den Transportentfernungen resultieren, wurden hier nicht betrachtet. 3. Ziegelabfälle und Mauerwerkbruch: Energieeinsparungen gegenüber den Primärbaustoffen sind bei Verwertungen in thermischen Prozessen möglich. Beispiele sind ein partieller Rohstoffersatz bei der Ziegelherstellung oder die Herstellung von leichten Gesteinskörnungen unter Verwendung von Mauerwerkbruch anstelle von Ton.
A latent class model to multiply impute missing treatment indicators in observational studies when inferences of the treatment effect are made using propensity score matching
Authors: Mitra Robin 
Published: November 2022

AbstractAnalysts often estimate treatment effects in observational studies using propensity score matching techniques. When there are missing covariate values, analysts can multiply impute the missing data to createmcompleted data sets. Analysts can then estimate propensity scores on each of the completed data sets, and use these to estimate treatment effects. However, there has been relatively little attention on developing imputation models to deal with the additional problem of missing treatment indicators, perhaps due to the consequences of generating implausible imputations. However, simply ignoring the missing treatment values, akin to a complete case analysis, could also lead to problems when estimating treatment effects. We propose a latent class model to multiply impute missing treatment indicators. We illustrate its performance through simulations and with data taken from a study on determinants of children's cognitive development. This approach is seen to obtain treatment effect estimates closer to the true treatment effect than when employing conventional imputation procedures as well as compared to a complete case analysis.
Application Tool for Power System Analysis in Education and Research
Authors: Arnaout Mohammad , Chahine Khaled , Koubayssi Ali , Mrad Andre 
Published: November 2022

AbstractApplication tools are increasingly being used in lectures to give computer simulation users a friendly and visual way to specify all input parameters with more configuration flexibility. The analysis and simulation of small to large‐scale electric power systems are done in this study using a software program called Application Tool for Power System (ATPS), which is based on MATLAB APP and Simulink. Anyone can look at the internal workings of ATPS, which is open‐source software, to learn how to code a power engineering problem. Due to its ease of use and adaptability, it is designed to be a simulation tool for researchers and educators. Power flow, stability, faults, economic dispatch, unit commitment, and time‐domain simulation analysis are all topics that are covered by ATPS methods. Additionally, classroom use has shown that the suggested software package helps to consolidate a better knowledge of power system problems.
Efficacy of adjuvant chemotherapy/maintenance chemotherapy after induction chemotherapy and concurrent chemoradiotherapy in patients with locoregionally advanced nasopharyngeal carcinoma: Experiences of two centers
Authors: Tao Hao‐Yun , He Fang , Shi Qi‐Yun , Liu Ran , Wang Zhi‐Long , Du Kun‐Peng , Li Jian‐Feng , Liu Hui , Lu Zhi‐Qiang , Zhang Jing‐Jing , Bai Yu‐Hai 
Published: November 2022

AbstractBackground and ObjectiveIn general, there are not many studies exploring the clinical value of adjuvant chemotherapy or maintenance chemotherapy (AC/MC) after induction chemotherapy and concurrent chemoradiotherapy (IC+CCRT+AC/MC). The purpose of this study was to establish a clinical nomogram for the use of AC/MC in patients with locoregionally advanced nasopharyngeal carcinoma (LA‐NPC).Material and MethodsTwo centers (Guangzhou Medical University Cancer Center [N = 1226] and Zhongshan People's Hospital [N = 150]) recruited 1376 patients with LA‐NPC. All the patients underwent IC+CCRT; 560 patients received AC with cisplatin/nedaplatin plus docetaxel/paclitaxel (TP) or cisplatin/nedaplatin plus fluorouracil (PF), and 81 patients received MC with S‐1. Multivariate Cox regression was used to confirm optimal predictors of progression‐free survival (PFS), and a nomogram was established to identify patients into low‐risk and high‐risk cohorts. Additionally, bootstrap internal validation was performed to further verify our nomogram.ResultsAfter propensity score matching (PSM), the survival curves were not statistically different between IC+CCRT+AC/MC and IC+CCRT (all p > 0.05). Then, a nomogram was developed based on variables that were screened by univariate and multivariate Cox regression, including N stage, cumulative platinum dose during CCRT, body mass index (BMI), IC cycles, IC regimen and cervical lymph node (CLN) necrosis and infiltration of adjacent tissues. The results of the nomogram showed that the high‐risk cohort had greatly worse 5‐year DMFS, LRFS, PFS and OS compared to low‐risk cohort (all p < 0.05), and subgroup analysis found that the 5‐year DMFS, PFS and OS of patients treated with IC+CCRT+AC/MC were better than those treated with IC+CCRT in high‐risk cohort (all p < 0.05). Notably, the incidence of adverse effects for IC+CCRT+AC cohort was higher than that for IC+CCRT+MC cohort, especially leukocytopenia and neutropenia. IC+CCRT and IC+CCRT+MC were associated with similar incidences of adverse effects.ConclusionsThe addition of AC or MC to IC+CCRT could improve the DMFS of patients with high‐risk NPC and prolong their survival. Additionally, our findings suggest a potential role of AC/MC following IC plus CCRT in the treatment of high‐risk LA‐NPC.
Pineapple Lectin AcmJRL Binds SARS‐CoV‐2 Spike Protein in a Carbohydrate‐Dependent Fashion**
Authors: Meiers Joscha , Dastbaz Jan , Adam Sebastian , Rasheed Sari , Kirsch Susanne H. , Meiser Peter , Gross Peter , Müller Rolf , Titz Alexander 
Published: November 2022

AbstractThe highly glycosylated spike protein of SARS‐CoV‐2 is essential for infection and constitutes a prime target for antiviral agents and vaccines. The pineapple‐derived jacalin‐related lectin AcmJRL is present in the medication bromelain in significant quantities and has previously been described to bind mannosides. Here, we performed a large ligand screening of AcmJRL by glycan array analysis, quantified the interaction with carbohydrates and validated high‐mannose glycans as preferred ligands. Because the SARS‐CoV‐2 spike protein was previously reported to carry a high proportion of high‐mannose N‐glycans, we tested the binding of AcmJRL to the recombinantly produced extraviral domain of spike protein. We could demonstrate that AcmJRL binds the spike protein with a low‐micromolar KD in a carbohydrate‐dependent fashion.
Comprehensive Characterization of an “Off/On” Rhodol‐Based Lysosomal Tracker for Orthogonal Cellular Analysis by Confocal Imaging
Authors: Chieffo Carolina , Altamura Emiliano , Trad Layth Ben , Pilet Guillaume , Maniti Ofelia , Granjon Thierry , Mebarek Saida , Strazewski Peter , Fiore Michele 
Published: November 2022

AbstractTwo florescent xanthene‐cyanamide lysosomal trackers emitting strongly at ∼525 nm were prepared from fluorescein and rhodol methyl esters in microwave‐assisted reactions. Both forms named “off” (nonfluorescent lactam) and “on” (strongly fluorescent ring‐opened amide) have been comprehensively characterized out by using a combination of NMR spectroscopy, X‐ray analysis, fluorimetry and confocal microscopy. Known rhodamines bearing electron‐withdrawing groups (EWGs) exhibit an equilibrium between non‐fluorescent (off) and fluorescent (on) depending on the dielectric constant of the medium. Here, cyanamide was introduced as EWG amine into the fluorescein and rhodol framework. Unlike rhodamine‐type dyes, the ring‐opened forms of fluorescein‐ and rhodol‐cyanamides are stable in protic solvents under circumneutral and basic pH conditions. The osteoblastic cell line MC3T3‐E1 from C57BL/6 mouse calvaria was used for confocal imaging where the different organelles and nuclei were distinguished by using an orthogonal combination of fluorescent dyes.
Delayed diagnosis of intraplacental choriocarcinoma in a term healthy neonate—A case report and literature review
Authors: Azizi Mahdokht , Akbarzade‐Jahromi Mojgan , Ghaffari Parvin , Ramezani Mazaher 
Published: November 2022

AbstractGestational choriocarcinoma is rare. The intraplacental formation of choriocarcinoma is much rarer. We present a diagnosis of choriocarcinoma, 4 months postpartum, in a 28‐year‐old, presenting with vaginal bleeding. Three weeks after the last chemotherapy session, the patient's β‐HCG titer was normal and did not require hysterectomy.
Superior vena cava syndrome in a child with mediastinal mass: A case report
Authors: Rijal Ashes , Shrestha Anish , Chaudhary Sharmila , Shrestha Anisha 
Published: November 2022

AbstractFacial puffiness as a consequence of superior vena cava syndrome (SVCS) can be a presentation from which the physician would have to conjecture a diagnosis of a mediastinal mass including lymphomas. Pediatric SVCS can rapidly progress and pose a greater challenge for airway protection as was in our case.
Emission and Luminescent Vapochromism Control of Octahedral Cu4I4 Complexes by Conformationally Restricted P,N Ligands
Authors: Strelnik Igor , Shamsieva Aliia , Akhmadgaleev Kamil , Gerasimova Tatiana , Dayanova Irina , Kolesnikov Ilya , Fayzullin Robert , Islamov Daut , Musina Elvira , Karasik Andrey , Sinyashin Oleg 
Published: November 2022

AbstractA conformationally restricted P,N‐ligand capable of the design of polynuclear copper(I) complexes was synthesized via the reaction of primary pyridylphosphine, paraformaldehyde, and benzhydrylamine. The reaction of the ligand with copper(I) iodide leads to the tetranuclear copper(I) complex with the octahedral type of copper‐iodide core. Different orientation of coordination bonds of the ligands relative to the P,N2‐heterocyclic fragments and to the Cu4I4 cores leads to the existence of two types of conformers of the complex with “compact” or “stretched” geometry of the Cu4I4 cluster. This lability of the complex allowed for obtaining two crystalline phases displaying green or red luminescence. The TDDFT computations along with XRD structural analysis gave a strong interpretation of the green emission belonging to the “compact” form of the complex and belonging of the red emission to the “stretched” form. Moreover, both crystalline phases demonstrate the strong vapochromic responses of luminescence on the vapors of wide range of solvents.
C‐Terminal Lipidation of SARS‐CoV‐2 Fusion Peptide Reinstates Superior Membrane Fusion Catalytic Ability
Authors: Sardar Avijit , Bera Tapas , Kumar Samal Santosh , Dewangan Nikesh , Kamble Mithila , Guha Samit , Tarafdar Pradip K. 
Published: November 2022

AbstractThe spike (S) protein of severe acute respiratory syndrome‐associated coronavirus‐2 (SARS‐CoV‐2) mediates a critical stage in infection, the fusion between viral and host membranes. The protein is categorized as a class I viral fusion protein and has two distinct cleavage sites that can be activated by proteases. The activation deploys the fusion peptide (FP) for insertion into the target cell membranes. Recent studies including our experiments showed that the FP was unable to modulate the kinetics of fusion at a low peptide‐to‐lipid ratio akin to the spike density at the viral surface. Therefore, we modified the C terminus of FP and attached a myristoyl chain (C‐myr‐FP) to restrict the C terminus near to the interface, bridge both membranes, and increase the effective local concentration. The lipidated FP (C‐myr‐FP) of SARS‐CoV‐2 greatly accelerates membrane fusion at a low peptide‐to‐lipid ratio as compared to the FP with no lipidation. Biophysical experiments suggest that C‐myr‐FP adopts a helical structure, perturbs the membrane interface, and increases water penetration to catalyze fusion. Scrambled peptide (C‐myr‐sFP) and truncated peptide (C‐myr‐8FP) could not significantly catalyze the fusion, thus suggesting the important role of myristoylation and the N terminus. C‐myr‐FP enhances murine coronavirus infection by promoting syncytia formation in L2 cells. The C‐terminal lipidation of the FP might be a useful strategy to induce artificial fusion in biomedical applications.
Maintaining Sacred Identities: How Religious Anti‐Consumption Conflicts with Culture
Authors: Rauf Ateeq Abdul , Prasad Ajnesh 
Published: November 2022

AbstractDrawing on in‐depth interview data from an Islamic orthodox social movement in Pakistan, we investigate how participants invoke religious ideology to forge anti‐consumption behaviour in opposition to prevailing cultural norms. We identify anti‐consumption behaviour fuelled by foreign values, foreign lifestyles, Islamic values, and Islamic lifestyles. Coloured by a value system that steers them toward a distinct Islamic lifestyle and away from alternatives, our religious participants effuse sensibilities of spiritual propriety into their (anti‐)consumption choices. Our study contributes to the understanding of how religious anti‐consumption, in the face of countervailing alternatives, reinforces a specific religious identity in consumers.
Size Effects in Gas‐phase C−H Activation
Authors: Yuan Bowei , Tang Shi‐Ya , Zhou Shaodong 
Published: November 2022

AbstractThe gas‐phase clusters reaction permits addressing fundamental aspects of the challenges related to C−H activation. The size effect plays a key role in the activation processes as it may substantially affect both the reactivity and selectivity. In this paper, we reviewed the size effect related to the hydrocarbon oxidation by early transition metal oxides and main group metal oxides, methane activation mediated by late transition metals. Based on mass‐spectrometry experiments in conjunction with quantum chemical calculations, mechanistic discussions were reviewed to present how and why the size greatly regulates the reactivity and product distribution.
Intrinsically Chiral Twist‐Bend Nematogens: Interplay of Molecular and Structural Chirality in the NTB Phase
Authors: Walker Rebecca , Pociecha Damian , Salamonczyk Miroslaw , Storey John M. D. , Gorecka Ewa , Imrie Corrie T. 
Published: November 2022

AbstractNon‐symmetric lactate‐based chiral liquid crystal dimers containing an odd‐membered spacer are shown to exhibit a chiral twist‐bend nematic phase which is stable on cooling to room temperature. A comparison of racemic and optically pure materials reveals that the pitch length in the N*TB phase is not influenced by molecular chirality, whereas the nematic‐twist‐bend nematic transition temperature is increased.
Anti‐thymocyte globulin‐mediated immunosenescent alterations of T cells in kidney transplant patients
Authors: Lee Ga Hye , Lee Jee Youn , Jang Jiyeon , Kang Yeon Jun , Choi Seung Ah , Kim Hyeon Chang , Park Sungha , Kim Myoung Soo , Lee Won‐Woo 
Published: November 2022

AbstractObjectivesKidney transplant (KT) is the most effective treatment for end‐stage renal disease. The immunosuppressant anti‐thymocyte globulin (ATG) has been applied for induction therapy to reduce the risk of acute transplant rejection for patients at high immunological risk. Despite its putative role in replicative stress during immune reconstitution, the effects of ATG on T‐cell immunosenescent changes remain to be understood.MethodsPhenotypic and functional features of senescent T cells were examined by flow cytometry in 116 healthy controls (HC) and 95 KT patients for comparative analysis according to ATG treatment and CMV reactivation. The TCR repertoire was analysed in peripheral blood mononuclear cells (PBMCs) of KT patients.ResultsT cells of KT patients treated with ATG (ATG+) show typical immunosenescent features, accumulation of CD28−, CD85j+ or CD57+ T cells, and imbalance of functional T‐cell subsets, compared with untreated KT patients (ATG−). Plasma IL‐15 and CMV‐IgG levels were higher in KT patients than in HCs, and the IL‐15 level positively correlated with the frequency of CD28− T cells in KT patients. ATG+ patients had a higher prevalence of CMV reactivation, which is associated with an increased frequency of CD28− T cells. As a result, ATG+ patients had expanded CMV‐specific T cells and decreased TCR diversity. However, proliferation, cytokine‐producing capacity and polyfunctionality of T cells were preserved in ATG+ patients.ConclusionOur findings suggest that ATG treatment contributes to the accumulation of senescent T cells, which may have lifelong clinical implications in KT patients. Thus, these patients require long‐term and comprehensive immune monitoring.
Using eDNA to estimate biomass of bycatch in pelagic fisheries
Authors: Urban Paulina , Bekkevold Dorte , Hansen Brian Klitgaard , Jacobsen Magnus Wulff , Nielsen Anders , Nielsen Einar Eg 
Published: November 2022

AbstractIn recent years, the analysis of environmental DNA (eDNA) has significantly improved, allowing for high‐resolution species identification and possible biomass quantification from water samples. Fisheries management typically requires monitoring of catches, including precise information about bycatch quantities to make sound assessments of exploitation rates. Bycatch assessment is particularly challenging in large catches (>500 T), and the current practice of visual assessment of subsampled catches is time‐consuming, requires extensive labor, and often has low precision. We explored the feasibility for applying eDNA‐based methods for studying catch composition using the pelagic North Sea herring fishery with bycatch of mackerel as a case. First, we experimentally simulate a series of catches using a range of herring and mackerel weight proportions to establish relationships under real fisheries scenarios. The relationship is subsequently used to estimate the biomass of mackerel bycatch from eDNA from three herring catches, by sampling and comparing processing water both onboard ships and at the processing factory. All samples are analyzed using species‐specific quantitative PCR (qPCR). The experiments reveled a strong correlation between DNA and weight fractions characterized by a constant overrepresentation of mackerel DNA compared to expected mackerel weight. We found that eDNA‐based and visual methods applied to the same landing reflect the within catch variability in species composition alike, however, the methods can show disparity in total estimates of mackerel biomass. Accounting for haul mixing within total landed catches increases the precision of the factory and ship eDNA‐based estimates for the same catch. We show that eDNA‐based bycatch estimates provide coherent quantitative data, and likely improve quality and reduce costs of collecting fisheries‐dependent data and thereby contribute to securing sustainable fisheries.
Dehydrogenative α‐Oxygenation of Cyclic Ethers by a High‐Valent Manganese(IV)‐Oxo Species
Authors: Mubarak M. Qadri E. , Saqib Ali Hafiz , Zhou Jimei , Li Chaoqun , Xiao Jianliang , de Visser Sam P. 
Published: November 2022

AbstractHigh‐valent metal‐oxo species are typical catalytic cycle intermediates in mono‐oxygenases and dioxygenases and commonly react through oxygen atom transfer to substrates. In this work we study a biomimetic model complex with a 1,1’‐bis((3,5‐dimethylpyridin‐2‐yl)methyl)‐2,2’‐bipiperidine ligand system bound to a manganese(IV)‐oxo(hydroxo) species and study its formation from manganese(II)‐hydroxo and H2O2as well as its reaction with (S)‐1‐phenylisochromane through dehydrogenative α‐oxygenation. The work utilizes density functional theory methods to explore its catalytic cycle and its reactivity patterns. We show that the manganese(IV)‐oxo(hydroxo) species is an active oxidant and preferentially the oxo group abstracts a hydrogen atom from substrate with barriers well lower in energy than those found for hydrogen atom abstraction by the hydroxo group. Interestingly, the rate‐determining step is the OH rebound rather than the hydrogen atom abstraction, which would imply they would have limited kinetic isotope effect for the replacement of the transferring hydrogen atom by deuterium.
Synthetic Studies to Fused 5/5/6‐Tricyclic Frameworks: Access to Presilphiperfolanol Analogues and A, B, C‐Ring System of Lycopodium Alkaloids and Cyclopiane Diterpenes
Authors: Kotha Sambasivarao , Keesari Ramakrishna Reddy 
Published: November 2022

AbstractHerein, we describe new synthetic approaches to fused 5/5/6‐carbocyclic frameworks present in various polycyclic natural products such as presilphiperfolanols, lycopodium alkaloids, and cyclopiane diterpenes. Our work features, a strategically introduced hydroxy group at thetert‐carbon center of the tricyclic system which is present in presilphiperfolanols. In addition, one presilphiperfolanol analogue is reported to show the potential of strategies disclosed in this work. All the new compounds are characterized by high‐resolution NMR spectral data. The structures of critical compounds were confirmed by various chemical transformations and further supported by single‐crystal X‐ray diffraction data. Overall, our approach is simple and rely on readily available starting materials and involves a tandem‐metathesis sequence. The synthetic studies disclosed here are applicable to the synthesis of natural products and to design medicinally important targets.