bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of Nitrone‐derived Pyrrolidine Scaffolds and Their Combinatorial Libraries to Develop Selective α‐l‐Rhamnosidase Inhibitors
Authors: Chen Wei‐An , Li Huang‐Yi , Sayyad Ashik , Huang Chun‐Yen , Cheng Wei‐Chieh 
Published: May 2022

AbstractA general and flexible approach toward the development of α‐l‐rhamnosidase (α‐l‐Rha‐ase) inhibitors is described. Five enantiopure poly‐substituted pyrrolidine‐based scaffolds bearing the C1‐aminomethyl moiety were designed and synthesized from five‐membered cyclic nitrones. Each structurally diversified amide library of these scaffolds was rapidly generated via combinatorial parallel synthesis and applied for in‐situ inhibition study against α‐l‐Rha‐ase, allowing us to efficiently identify new inhibition hits. Surprisingly, all promising inhibitors are derived from the same scaffold 3. Among them, the most potent and selective inhibitor is pyrrolidine 19 with Ki=0.24 μM, approximately 24‐fold more potent than the reference compound DAA (Ki=5.7 μM). It is the first study to comprehensively prepare pyrrolidine‐based scaffolds and libraries for inhibition study against α‐l‐Rha‐ase.
Theoretical study on molecular properties of SbXn (X = F and Cl, n = 1–5) and SbXn− (X = F and Cl, n = 1–6) including spin–orbit coupling
Authors: Oh Dakyeung , Lee Seongjae , Kim Joonghan 
Published: May 2022

AbstractHigh‐level ab initio and density functional theory (DFT) calculations were performed to calculate the molecular properties of SbXn (X = F and Cl, n = 1–5) and SbXn− (X = F and Cl, n = 1–6), such as molecular structure, vibrational frequency, electron affinity (EA), and bond dissociation energy (BDE). The spin–orbit (SO) effect on the molecular properties was investigated using the SODFT method. The bond lengths optimized by the coupled‐cluster singles and doubles with perturbative triples method are in good agreement with the experimental values. The calculated vibrational frequencies agreed reasonably well with the available experimental values except for those of SbX4− (X = F and Cl) because the polar solvent affected the experimental results. SbX3 and SbX4− (X = F and Cl), whose Sb oxidation states are +3, exhibit substantial EAs and BDEs, respectively. The SO effect on SbX− and SbX2− (X = F and Cl) was considerable.
Atrial mitral regurgitation: Characteristics and outcomes of transcatheter mitral valve edge‐to‐edge repair
Authors: Simard Trevor , Reddy Yogesh N. V. , Thaden Jeremy J. , Padang Ratnasari , Michelena Hector I. , Nkomo Vuyisile T. , Lloyd James W. , El Sabbagh Abdallah , Nishimura Rick A. , Reeder Guy S. , Guerrero Mayra , Alkhouli Mohamad , Rihal Charanjit S. , Eleid Mackram F. 
Published: May 2022

AbstractBackgroundMitral transcatheter edge‐to‐edge repair (MTEER) is an established therapeutic approach for mitral regurgitation (MR). Functional mitral regurgitation originating from atrial myopathy (A‐FMR) has been described.ObjectivesWe sought to assess the clinical, echocardiographic and hemodynamic considerations in A‐FMR patients undergoing MTEER.MethodsFrom 2014 to 2020, patients undergoing MTEER for degenerative MR (DMR), functional MR (FMR), and mixed MR were assessed. A‐FMR was defined by the presence of MR > moderate in severity; left ventricular (LV) ejection fraction (LVEF) ≥ 50%; and severe left atrial (LA) enlargement in the absence of LV dysfunction, leaflet pathology, or LV tethering. The diagnosis of A‐FMR (vs. ventricular‐FMR [V‐FMR]) was confirmed by three independent echocardiographers. Baseline characteristics, procedural outcomes as well as clinical and echocardiographic follow‐up are reported. Device success was defined as final MR grade ≤ moderate; MR reduction ≥1 grade; and final transmitral gradient <5 mmHg.Results306 patients underwent MTEER, including DMR (62%), FMR (19%), and mixed MR (19%). FMR cases included 37 (63.8%) V‐FMR and 21 (36.2%) A‐FMR. Tricuspid regurgitation (≥ moderate) was higher in A‐FMR (80.1%) compared to V‐FMR (54%) and DMR (42%). Device success did not significantly differ between A‐FMR and V‐FMR (57% vs. 73%, p = 0.34) or DMR (57% vs. 64%, p = 1.0). The A‐FMR cohort was less likely to achieve ≥3 grades of MR reduction compared to V‐FMR (19% vs. 54%, p = 0.01) and DMR (19% vs. 49.7%, p = 0.01). Patients with V‐FMR and DMR demonstrated significant reductions in mean left atrial pressure (LAP) and peak LA V‐wave, though A‐FMR did not (LAP −0.24 ± 4.9, p = 0.83; peak V‐wave −1.76 ± 9.1, p = 0.39). In follow‐up, echocardiographic and clinical outcomes were similar.ConclusionsIn patients undergoing MTEER, A‐FMR represents one‐third of FMR cases. A‐FMR demonstrates similar procedural success but blunted acute hemodynamic responses compared with DMR and V‐FMR following MTEER. Dedicated studies specifically considering A‐FMR are needed to discern the optimal therapeutic approaches.
Discovery of Tryptophan‐tetrahydroisoquinoline Derivatives as Multifunctional Agents for Treatment of Alzheimer's Disease
Authors: Lu Xin , Liu Yijun , Qin Nan , Du Chenxi , Hu Yanyu , Chen Yao , Sun Haopeng 
Published: May 2022

Comprehensive SummaryThe cholinesterases are essential targets implicated in the pathogenesis of Alzheimer's disease (AD). We have identified tryptophan‐tetrahydroisoquinoline derivatives as selective micro‐nanomolar butyrylcholinesterase (BChE) inhibitors. Molecular docking was applied for the rational design and binding mode analysis. They were defined according to their target inhibitory activity, low cytotoxicity, predicted permeability through the blood‐brain barrier (BBB), and in vivo cognitive improvement. Additionally, the preferred compound showed ability to decrease self‐induced Aβ1‐42 aggregation and Aβ1‐42 induced SH‐SY5Y cell injury. Altogether, these factors indicated their potential as unique lead compounds for AD treatment.
Methanol Tolerant Oxygen Reduction Reaction Electrocatalysis using Size‐Specific Triphenylphosphine‐Ligated Gold Nanoclusters
Authors: Mousavi Hanieh , Sharma Shailendra K. , Golovko Vladimir , Shearer Cameron J. , Metha Gregory F. 
Published: May 2022

AbstractThe development of a stable and efficient Oxygen Reduction Reaction (ORR) electrocatalysts with high methanol tolerance is crucial for Direct Methanol Fuel Cells (DMFCs). Herein, triphenylphosphine (PPh3)‐ligated gold nanoclusters and complexes (AuNCs), Au101(PPh3)21Cl5, Au9(PPh3)8(NO3)3, and Au1(PPh3)Cl supported on reduced graphene oxide (rGO) have been explored as methanol tolerant ORR electrocatalysts. Electrocatalytic performance of each AuNCs‐rGO was determined through linear sweep voltammograms (LSV) and cyclic voltammetry (CV) and compared with Pt/C. Size‐dependent ORR activity was observed which followed the size trend of Au101NC‐rGO>Au9NC‐rGO>Au1NC‐rGO. Repeated LSV and chronoamperometry measurements revealed that the long‐term stability over 24 hours followed the trend Au101NC‐rGO>Au9NC‐rGO∼Au1NC‐rGO and all were more stable than Pt/C. The methanol tolerance of each AuNCs‐rGO was also evaluated via LSV and CV. Size‐independent methanol tolerance with no noticeable change in ORR performance of AuNCs‐rGO was observed in the presence of methanol. AuNCs‐rGO nanocomposites are promising cathode electrocatalysts for DMFCs.
Co‐doping Graphene with B and N Heteroatoms for Application in Energy Conversion and Storage Devices
Authors: Matsoso Joyce B. , Journet Catherine , Coville Neil J. , Sofer Zdeněk 
Published: May 2022

AbstractGraphene, as an important member of the two‐dimensional (2D) class of materials, has been used extensively in a large spectrum of applications due to its remarkable properties. In addition to its properties and its easy modulation through intentional doping with boron (B) and nitrogen (N) heteroatoms leads to the production of graphene derivatives that exhibits a comprehensive arsenal of fascinating properties. More importantly, the different electronegativities of boron and nitrogen heteroatoms bestows graphene with a variety of new and/or improved electromagnetic, catalytic, physicochemical, and optical properties. As a result, doped graphene derivatives have been explored in catalysis, biotechnology, sensors, water purification, and used in many other applications. Nonetheless, there is a shortage of data on the use of B/N co‐doped graphene nanomaterials in renewable energy conversion and storage technology. Therefore, this article aims to provide an overview on the recent progress and future aspects of several key applications of B/N co‐doped graphene nanomaterials in these areas of energy and storage.
Optimized multi‐label convolutional neural network using modified genetic algorithm for popularity based personalized news recommendation system
Authors: Manoharan Saravanapriya , Senthilkumar Radha , Jayakumar Saktheeswaran 
Published: May 2022

AbstractClassification of label‐specific users' diversified interests and incorporating social media with news media to address popular news articles which is the most formidable task in popularity‐based personalized news recommendation systems (PPNRS). To bring personalization to PPNRS, many remarkable features have to be considered from users user profiles to classify their interest. In this article, 13,346 features per user considered to classify their interest for 15 labels using multi‐label convolutional neural network (MLCNN). The efficiency of MLCNN model highly depends on its architecture through the tuning of its hyperparameters. Generally, researchers manually designed a constant CNN architecture for every label and verified the effectiveness, but this leads to an additional complexity as well as large computational resources were consumed. Moreover, designing the structure for all 15 labels leads to an increase in the network structure exponentially with an increase in labels. Hence, in this manuscript, MLCNN architectures optimized by implementing a novel approach modified genetic algorithm (MGA) with the help of introducing four novel crossover operators to strengthen CNN performance for users interest classification. Further, for the recommendation process, the label‐specific news articles were clustered from social media Facebook and Twitter feeds, and then most popular news articles determined from clusters along with label‐specific breaking news articles rendered from news feeds concerning users' interest. In addition to that, the reliability of the news articles also validated for recommendation process. The experimental result precisely proves that the proposed approach MGA attained an accuracy of 89.64%, 90.56%, 90.41%, and 91.79% for classifying users label specific interest and label‐wise recommendation accuracy attained 93.3%, 90%, 90% from Twitter, Facebook, and also from Newsfeed respectively.
Breaking down barriers to consistent, climate‐smart regulation of invasive plants: A case study of US Northeast states
Authors: Bradley Bethany A. , Beaury Evelyn M. , Fusco Emily J. , Munro Lara , Brown‐Lima Carrie , Coville William , Kesler Benjamin , Olmstead Nancy , Parker Jocelyn 
Published: May 2022

AbstractEfforts to prevent the introduction and spread of new invasive plants are most effective when regulated species are consistent across jurisdictional boundaries and proactively prohibit species before they arrive or in the earliest stages of invasion. Consistent and proactive regulation is particularly important in the northeastern United States, which is susceptible to many new invasive plants due to climate change. Unfortunately, recent analyses of state regulated plant lists show that regulated species are neither consistent nor proactive. To understand why, we focus on two steps leading to invasive plant regulation across six northeastern states (Connecticut, Maine, Massachusetts, New Hampshire, New York, and Vermont): which sets of species are evaluated and how risk is assessed. Our analysis confirms previous findings that invasive plant regulations are inconsistent and reactive. Of the 128 plants regulated by one or more states, 54 were regulated by a single state and only 16 were regulated by all six states; regulated species tended to be widespread across the region (not proactive). These outcomes are largely driven by different sets of evaluated species. For example, neighboring states Vermont and New Hampshire evaluated 92 species in total, but only 26 overlapped. In addition, states rarely evaluated species that were absent from the state. Risk assessment protocols varied considerably across states, but consistently included criteria related to ecological impact, potential to establish, dispersal mechanisms, and life history traits. While none of the assessments explicitly consider climate change, they also did not contain language that would preclude regulating species that have not yet arrived in the state. To increase consistency and proactivity, states would benefit from (1) evaluating species identified as high risk by neighboring states and high‐risk, range‐shifting invasive species, both of which we compiled here, and (2) explicitly considering climate change when assessing “potential distribution” or “potential impact” of target species. Additionally, a mechanism for sharing knowledge and risk assessments regionally would benefit states with fewer resources to address invasive species threats. Presenting a unified defense against current and future threats is critical for reducing impacts from invasive species and is achievable with better state‐to‐state coordination.
Predictors of outcomes following interdisciplinary acceptance and commitment therapy for chronic pain: Profiling psychological flexibility
Authors: Yu Lin , McCracken Lance M. , Scott Whitney 
Published: May 2022

AbstractBackgroundGrowing evidence demonstrates the benefit of acceptance and commitment therapy (ACT) for people with chronic pain. However, there remain people with chronic pain who do not benefit from ACT, and predicting treatment response is difficult.AimsThis aim of this study was to investigate if baseline psychological flexibility (PF) profiles predict responses to an ACT‐based pain management programme.MethodsData from 415 participants attending an interdisciplinary pain management programme were included. Participants completed measures of PF processes and outcomes pre‐ and post‐treatment. Latent profile analysis was used to identify subgroups of participants based on their baseline PF scores. ANOVAs were conducted to compare subgroups of participants on outcome variables at baseline, and changes from pre‐ to post‐treatment.ResultsThree subgroups of participants were identified: (a) low PF, (b) low openness and (c) high awareness and action. The three subgroups significantly differed on all outcome measures at pre‐treatment, supporting the clinical relevance of these PF profiles. However, participants with different baseline PF profiles did not appear to differ in terms of changes in outcome variables.ConclusionsPeople with chronic pain demonstrate different PF profiles, but appear to respond to ACT similarly regardless of these profiles. Future studies with a more individualized focus are needed to further understand which components of ACT work for whom on which outcome and how.SignificanceThere remain people with chronic pain who do not benefit from acceptance and commitment therapy (ACT), and predicting treatment response is difficult. This is the first study to identify psychological flexibility (PF) profiles along multiple PF processes using latent class analysis, and the first longitudinal study to investigate PF profiles in relation to outcomes in ACT for chronic pain. The findings contribute to the understanding of theoretically consistent predictors of outcomes in ACT, which in turn can inform treatment development.
Dolphin echolocation optimized sailfish algorithm for energy efficient and secured routing based on trust management in ZigBee wireless sensor network
Authors: Shiju Kumar P. S. , Ramesh Babu A. 
Published: May 2022

AbstractSecurity is the vital phenomenon of wireless sensor network (WSN) to preserve the energy. Traditional techniques does not concern the security of routing purpose, it has limitation like low energy resource, unsecure communication channel. In this article, a dolphin echolocation optimized sailfish (DESF) algorithm for energy efficient (EE) and secured routing based on trust management in ZigBee WSN is proposed. The proposed method is combination of enhanced shortcut tree routing based dolphin echolocation sailfish (EOSTR) and DESF, hence it is called EOSTR‐DESF. Here, hybrid DESF with enhanced routing technique is used to select the optimal route. The proposed approach is implemented in NS2 and the performance of the proposed collaborative trust and tree routing based on DESF in ZigBee is compared with the existing approaches like particle swarm optimization‐ant colony optimization, firefly algorithm‐Hirschberg Sinclair, and whale optimization algorithm‐simulated annealing algorithm. Moreover, the performance is analyzed with metrics like delay, packet delivery ratio, energy consumption, throughput, and residual energy. The simulation results demonstrate that the proposed method is more efficient with varying nodes of 33.25%, 20.17%, 8.04% for different data transfer rate of 31.36%, 15.62%, 9.10%.
Recurrence pattern with respect to two different dose fractionations in patients with locally advanced head and neck cancer treated with chemoradiation using image‐guided volumetric arc therapy
Authors: Deshmukh Jayashree , Chatterjee Abhishek , Dora Tapas Kumar , Bose Subhadeep , Goel Alok , Kakade Amol , Saini Amit , Pahwa Shefali , Singh Avtar , Laskar Sarbani Ghosh , Agarwal Jay Prakash , Shrivastava Shyam Kishore , Kapoor Rakesh 
Published: May 2022

AbstractBackgroundPatients with head and neck cancer were treated with either 70 Gy in 35 fractions (Arm A) or 66 Gy in 30 fractions (Arm B).Materials and methodsTotal 168 patients of carcinoma oropharynx, larynx, and hypopharynx treated with radical chemoradiation in two Arm A versus B (65 vs. 103 patients).ResultsWith a median follow‐up of 16 months (0–67), 2 year disease‐free survival (DFS) and overall survival (OS) was 56.3% versus 62.1% (p = 0.64) and 44.5% versus 53.0% (p = 0.51) in Arm A versus B. Total 22 (33.8%) versus 28 (27.2%) failed locoregionally. Majority of failures were infield for both primary (17 vs. 23 cases) and nodes (13 vs. 12) in Arm A versus B. Ten (71.4%) vs. 10 (76.9%) had nodal failure in index nodal level only.ConclusionCommonly seen failure in head–neck radical chemoradiation is within infield high‐risk volume, nodal failure being most common in index nodal level.
Early relational health: Innovations in child health for promotion, screening, and research
Authors: Willis David W. , Eddy J. Mark 
Published: May 2022

AbstractRelational experiences during infancy and early childhood are key drivers for building health, social emotional development, and learning capacities, each vital for wellbeing. The U.S. child health sectors share a commitment to universal health promotion, prevention and early intervention, and a growing enthusiasm for the research‐affirmed primacy of caregiver‐child interactions during the critical first 1000 days of life. Given our nation's growing children's mental health crisis, racial justice awakening and the need to reimagine equitable supports for young families post‐COVID19, the child health sectors seek new tools and clinical approaches that blend science‐to‐practice innovations with co‐developed activities that are meaningful to families. This special section brings together papers about a journey of co‐discovery between researchers, clinicians, and parents during the development and refinement of new video‐ and interview‐based dyadic relational screening and monitoring tools. The collection of papers addresses a range of topics including early relational health (ERH), development and validation of the Early Relational Health Screen, its application within research and clinical settings, and thoughtful discussions from multiple perspectives. Informed by the diversity informed tenets, this journey highlights not only science‐informed approaches, but also co‐development with families of equitable approaches to understanding and serving children and their caregivers.
Generalized band spectrum estimation with an application to the New Keynesian Phillips curve
Authors: Choi Jinho , Escanciano Juan Carlos , Guo Junjie 
Published: May 2022

SummaryThis paper proposes a new method for estimating linear dynamic structural models. The proposed generalized band spectrum estimator (GBSE) generalizes band spectrum regression to simultaneously account for endogeneity and nonlinearities of unknown form in the first stage, while having a computationally convenient closed‐form expression in the time domain. We apply the GBSE to the hybrid New Keynesian Phillips curve (NKPC) with U.S. postwar data. We find a stable marginal cost coefficient in the short run, with relatively large and statistically significant values, and small and insignificant values when both short‐run and long‐run frequencies are included. The forward‐looking component and the inflation inertia are relatively stable and equally quantitatively important. Overall, our estimates present much less sampling uncertainty than the corresponding generalized method of moment (GMM) estimates, both in extensive Monte Carlo simulations and the empirical application, and they provide formal empirical support for misspecification of the NKPC as a model for all frequencies.
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study
Authors: Kącka‐Zych Agnieszka , Jasiński Radomir 
Published: May 2022

AbstractThe density functional theory computational study indicates the possibility of the synthesis of seven‐membered internal nitronates via cycloaddition reactions involving Z‐C‐aryl‐N‐methylnitrones and E‐2‐aryl‐1‐cyano‐1‐nitroethenes. The detailed exploration of the reaction paths indicates a polar, stepwise reaction mechanism through the zwitterionic intermediate. Using bonding evolution theory (BET), we have deciphered the molecular mechanism of the [4 + 3] cycloaddition reaction between E‐2‐phenyl‐1‐cyano‐1‐nitroethene and Z‐C‐phenyl‐N‐methylnitrone. The BET study has revealed that the formation of two CO single bonds takes place in the same way, through the depopulation of NC and CC bonding regions and monosynaptic basins, respectively. The first O1C7 single bond was formed in the sixth phase, while the second C3O4 bond was formed in the last ninth phase.