bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exercise therapy reporting in clinical trials for chronic neck pain: A systematic review
Authors: Grandeo Jason , Favaro Laura , Rhon Daniel I. , Young Jodi L. 
Published: May 2022

AbstractObjectiveThe aim of this systematic review was to assess the reproducibility of exercise therapy used in clinical trials for chronic neck pain (CNP) based on reported items from the Template for Intervention Description and Replication (TIDieR) and the Consensus on Exercise Reporting Template (CERT) checklists.MethodsTwo researchers systematically searched, screened, and selected trials that assessed exercise therapy for CNP between 2000 and 2021 from PubMed, CINAHL, and Ovid Medline. Included studies were published in English, and study participants experienced neck pain for longer than 3 months. Thoroughness of reporting of exercise therapy was assessed using the TIDierR and CERT checklists. Methodological quality of each study was screened with the Revised Cochrane Risk of Bias Tool. Data analysis was performed for descriptive and correlational statistics.ResultsSixty‐three clinical trials using exercise therapy for treatment of CNP met the inclusion criteria. No study reported all TIDieR or CERT items. The mean number of items reported was 5.44 (SD 2.40, range of 1–11) on the TIDieR, and 8.27 (SD 4.14, range of 0‐17) for the CERT. Risk of bias was high for 30 studies (47.6%), somewhat concerning for 20 studies (31.7%), and low for 13 studies (21.7%). Higher risk of bias was associated with a lower number of TIDieR and CERT items reported.Discussion & ConclusionThe majority of exercise therapy trials for CNP lack proper reporting, limiting reproducibility of the interventions in real world clinical practice and follow‐on research. After checklists were published, reporting did not improve.
Patient preference for virtual versus in‐person visits in neuromuscular clinical practice
Authors: Hafeez Komal , Kushlaf Hani , Al‐Sultani Husam , Joseph Anny‐Claude , Zaeem Zoya , Siddiqi Zaeem , Laboy Shannon , Pulley Michael , Habib Ali A. , Robbins Nathaniel M. , Zadeh Sean , Hafeez Muhammad Ubaid , Hussain Yessar , Melendez‐Zaidi Alexandria , Kassardjian Charles , Johnson Kristin , Leonhard Holly , Biliciler Suur , Patino Murillas Jorge E. , Shaibani Aziz I. 
Published: May 2022

AbstractIntroduction/AimsIt is unknown if patients with neuromuscular diseases prefer in‐person or virtual telemedicine visits. We studied patient opinions and preference on virtual versus in‐person visits, and the factors influencing such preferences.MethodsTelephone surveys, consisting of 11 questions, of patients from 10 neuromuscular centers were completed.ResultsFive hundred and twenty surveys were completed. Twenty‐six percent of respondents preferred virtual visits, while 50% preferred in‐person visits. Sixty‐four percent reported physical interaction as “very important.” For receiving a new diagnosis, 55% preferred in‐person vs 35% reporting no preference. Forty percent were concerned about a lack of physical examination vs 20% who were concerned about evaluating vital signs. Eighty four percent reported virtual visits were sufficiently private. Sixty eight percent did not consider expenses a factor in their preference. Although 92% were comfortable with virtual communication technology, 55% preferred video communications, and 19% preferred phone calls. Visit preference was not significantly associated with gender, diagnosis, disease severity, or symptom management. Patients who were concerned about a lack of physical exam or assessment of vitals had significantly higher odds of selecting in‐person visits than no preference.DiscussionAlthough neither technology, privacy, nor finance burdened patients in our study, more patients preferred in‐person visits than virtual visits and 40% were concerned about a lack of physical examination. Interactions that occur with in‐person encounters had high importance for patients, reflecting differences in the perception of the patient‐physician relationship between virtual and in‐person visits.
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling
Authors: Alwadai Norah , Elqahtani Zainab Mufarreh , Khan Salah Ud‐Din , Pembere Anthony M. S. , Badshah Amir , Mehboob Muhammad Yasir , Nazar Muhammad Faizan 
Published: May 2022

AbstractIndeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi‐scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron‐acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB‐T is investigated using the Florgy–Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy–Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.
Structure‐based alteration of tryptophan residues of the multidrug transporter CmABCB1 to assess substrate binding using fluorescence spectroscopy
Authors: Inoue Yoshiki , Yamaguchi Tomohiro , Otsuka Tetsuo , Utsunomiya Yuto , Pan Dongqing , Ogawa Haruo , Kato Hiroaki 
Published: May 2022

AbstractABCB1, also known as P‐glycoprotein, is an essential component of many physiological barriers and extrudes a variety of hydrophobic chemicals out of the cell. Structures of ABCB1 provided insights into the structural changes that occur upon ATP binding and the characteristic architecture of the substrate binding site. Yet, the structure–function relationship between substrate binding and transporting still remains largely obscured because there is no robust method for accurately measuring substrate binding constants. The methods currently used cannot identify whether the bound substrates are located in the inner chamber of the molecule in the transmembrane region or not because of the low spatial resolution. Here, we report a system for measuring the affinity of substrate binding to the Cyanidioschyzon merolae ABCB1 (CmABCB1) using site‐specific tryptophan (Trp) fluorescence quenching. We designed a CmABCB1 mutant with an extrinsic Trp residue introduced into the inner chamber. Trp fluorescence was quenched by three substrates and one inhibitor, including rhodamine 6G, in a saturable fashion, allowing for accurate estimation of the dissociation constant (KD) for each molecule. The KD for rhodamine 6G is similar to that determined using a reciprocal fluorescence quenching assay using rhodamine 6G fluorescence, suggesting that Trp fluorescence of the mutant was quenched by the interaction between the extrinsic Trp and substrates bound in the inner chamber. Structural comparison of the ABCB1 structures suggests that the system presented in this study could be ideal method of choice to determine the substrate binding affinities of compounds bound to the chamber of mammalian ABCB1.
Complementing machine learning‐based structure predictions with native mass spectrometry
Authors: Allison Timothy M. , Degiacomi Matteo T. , Marklund Erik G. , Jovine Luca , Elofsson Arne , Benesch Justin L. P. , Landreh Michael 
Published: May 2022

AbstractThe advent of machine learning‐based structure prediction algorithms such as AlphaFold2 (AF2) and RoseTTa Fold have moved the generation of accurate structural models for the entire cellular protein machinery into the reach of the scientific community. However, structure predictions of protein complexes are based on user‐provided input and may require experimental validation. Mass spectrometry (MS) is a versatile, time‐effective tool that provides information on post‐translational modifications, ligand interactions, conformational changes, and higher‐order oligomerization. Using three protein systems, we show that native MS experiments can uncover structural features of ligand interactions, homology models, and point mutations that are undetectable by AF2 alone. We conclude that machine learning can be complemented with MS to yield more accurate structural models on a small and large scale.
Programmable protein topology via SpyCatcher‐SpyTag chemistry in one‐pot cell‐free expression system
Authors: Ye Qingning , Lin Xiaomei , Wang Ting , Cui Yuntao , Jiang Hao , Lu Yuan 
Published: May 2022

AbstractProtein‐based biomaterials play a significant role in biomedicine and biocatalysis due to their intrinsic biocompatibility and biodegradability. Topological biomaterials show certain advantages without changing the wild‐type sequence of the protein, such as unique biofunctions and exceptional stabilities. However, the tuning for the synthesis and assembly of topological protein materials was limited. In this study, we combined the SpyCatcher/SpyTag (SC/ST) chemistry and proposed a cell‐free one‐pot transcription‐translation‐assembly system for flexibly regulating the production of topological protein materials. Dimers, trimers, and multimers of proteins with topological structures were designed. Next, the cell‐free system was optimized by adjusting the magnesium ion concentration and the molar ratio of different plasmids to obtain the greatest degree of polymerization. The optimal Mg ion concentration was finally determined to be 15 mM, and their most appropriate plasmid molar ratios (SC:ST) were 7:3 for dimers, trimers, and multimers. Finally, based on the topological structure of the polymer, the function was verified with the fusion of xylanase, and it was found that the xylanase activity of the polymer was three times that of the xylanase monomer. Universally, the cell‐free system in this study can be used to synthesize protein materials with different topologies based on various covalent or non‐covalent methods, and it is likely to have potential in topological structure exploration and bioapplications.
Comparative evaluation of flavonoids reveals the superiority and promising inhibition activity of silibinin against SARS‐CoV‐2
Authors: Hamdy Rania , Mostafa Ahmed , Abo Shama Noura M. , Soliman Sameh S. M. , Fayed Bahgat 
Published: May 2022

AbstractFlavonoids are phenolic compounds naturally found in plants and commonly consumed in diets. Herein, flavonoids were sequentially evaluated by a comparative in silico study associated with systematic literature search. This was followed by an in vitro study and enzyme inhibition assays against vital SARS‐CoV‐2 proteins including spike (S) protein, main protease (Mpro), RNA‐dependent RNA‐polymerase (RdRp), and human transmembrane serine protease (TMPRSS2). The results obtained revealed 10 flavonoids with potential antiviral activity. Out of them, silibinin showed promising selectivity index against SARS‐CoV‐2 in vitro. Screening against S protein discloses the highest inhibition activity of silibinin. Mapping the activity of silibinin indicated its excellent binding inhibition activity against SARS‐CoV‐2 S protein, Mpro and RdRP at IC50 0.029, 0.021, and 0.042 μM, respectively, while it showed no inhibition activity against TMPRSS2 at its IC50(SARS‐CoV‐2). Silibinin was tested safe on human mammalian cells at >7‐fold its IC50(SARS‐CoV‐2). Additionally, silibinin exhibited >90% virucidal activity at 0.031 μM. Comparative molecular docking (MD) showed that silibinin possesses the highest binding affinity to S protein and RdRP at −7.78 and −7.15 kcal/mol, respectively. MDs showed that silibinin exhibited stable interaction with key amino acids of SARS‐CoV‐2 targets. Collectively, silibinin, an FDA‐approved drug, can significantly interfere with SARS‐CoV‐2 entry and replication through multi‐targeting activity.
Case‐matched analysis of robotic versus open surgical enucleation for pancreatic tumours: A comparative cost‐effectiveness study
Authors: Caruso Riccardo , Vicente Emilio , Quijano Yolanda , Duran Hipolito , Diaz Eduardo , Fabra Isabel , Alfonsel Javier Nuñez , Malave Luis , Agresott Ruben , Ferri Valentina 
Published: May 2022

AbstractBackgroundEnucleation has widely spread as an alternative strategy in the treatment of small pancreatic tumours and cystic lesions. To date there are limited data on perioperative outcomes after pancreatic enucleation performed using a minimally invasive robotic technique, particularly regarding the risk factors associated with postoperative pancreatic fistula (POPF). We perform a comparative study of robotic pancreatic enucleation (RPE) and open enucleation (OPE) with the aim of evaluating clinical and cost‐effective outcomes.MethodsThis is a case‐matched analysis of patients who underwent robotic and open pancreatic enucleation performed at Sanchinarro University Hospital, Madrid, from October 2014 to December 2021. Patient data were obtained retrospectively. Clinicopathologic characteristics and perioperative and postoperative outcomes were recorded and analysed. Two groups of demographically similar patients were analysed: the robotic group (n = 20) and the open group (n = 20). The patient characteristics of the two groups have been compared. From February 2015, quality‐adjusted life years (QALYs) are also included and prospectively recorded in the database and used to measure the effectiveness of the treatment.ResultA total of 20 RPE and 20 OPE have been included. The incremental cost of the robotic approach versus open was €2617.85(CI 95% 1601.48; 3634.24) and the incremental utility was 0.0879 QALYs (CI 95% 0.0834; 0.0925). The estimated ICER for patients was €29,782.13 (CI 95% 17,313.29; 43,576.01) per QALY gained. Robotic resection resulted a shorter postoperative hospital stay, less wound infections, faster recovery diet and a similar operating time. The two groups had similar complication rates. Pathological data were similar for both procedures.ConclusionRPE resulted in a shorter hospital stay and less blood loss and morbidity, comparable with the outcomes of open enucleation. RPE may also be acceptable in terms of cost‐effectiveness.
Environmental quality assessment in central Andean Rivers: Using the ecological thresholds concept, environmental quality standards, and biotic indexes
Authors: Pimentel Helen Francisca , Oyague Eduardo , Sánchez Edgar 
Published: May 2022

AbstractAs in many other countries, Peru has the Water Quality Standard (WQS) as the primary tool for managing and diagnosing water resources. An analysis of variable by variable was applied to define water quality as poor or good by setting concentration limits. A second group of tools commonly used are Biotic Indexes based on tolerance of benthic macroinvertebrates to pollution, that reflect the impacts caused by a group of variables, even though they cannot identify which variables determine the viability of the ecosystem. This research proposes to include the Stable States approach to evaluate the ecological integrity in central‐Andes rivers to explore an alternative approach with the capacity to represent a broader number of factors through multivariate analyses. A ten‐year database of biological, physical, and chemical variables measured in five Andean Rivers was evaluated. Our results suggest these rivers fluctuate into two seasonal stable states (wet and dry season), accounting for approximately 41% of the system variability. The wet season stable state was defined by high levels of suspended solids and turbidity, coliform, phosphorus, and some metals. During the dry season, the key variables were dissolved solids, barium, pH, and dissolved oxygen. Likewise, there seems to be a third alternative state influenced by human pressures driven by organic pollution variables that exceed the WQS. Regarding water quality, the concentrations of coliforms, phosphorus, and lead usually exceeded the limits in two stations, but not every year. Between bioindicator indexes, the ABI represented the ecological condition more accurately than EPT.
Synthesis of Nickel Nitride‐Based 1D/0D Heterostructure via a Morphology‐Inherited Nitridation Strategy for Efficient Electrocatalytic Hydrogen Evolution
Authors: Wang Bin , Guo Lingju , Zhang Jiangwei , Qiao Yuyan , He Meng , Jiang Qike , Zhao Yang , Shi Xinghua , Zhang Fuxiang 
Published: May 2022

AbstractThe fabrication of heterostructures has inspired extensive interest in promoting the performance of solar cells or solar fuel production, but it is still challenging for nitrides to prepare structurally ordered heterostructures. Herein, one nickel nitride‐based heterostructure composed of 1D Ni0.2Mo0.8N nanorods and 0D Ni3N nanoparticles (denoted as NiMoN/NiN) is reported to exhibit significantly promoted hydrogen evolution reaction performance in both alkaline and neutral media. In particular, the optimal overpotential of the NiMoN/NiN sample at 10 mA cm−2 in 1 m KOH is 49 mV. The successful fabrication of 1D/0D heterostructures is mainly ascribed to morphology‐inherited nitridation of 1D oxide precursor (denoted as NiMoO‐NRs) in situ grown on Ni foam surface, and attributed to strong Lewis acid–base interaction that renders the Ni2+ ions emitted from the oxide precursor to well coordinate with NH3 for the formation of Ni3N nanoparticles during the nitridation process. It is theoretically and experimentally demonstrated that the special 1D/0D heterostructure provides tandem active phases Ni0.2Mo0.8N and Ni3N for synergistic promotion in lowering the activation energy of H2O dissociation and optimizing the adsorption energy of H, respectively. This work may open a new avenue for developing highly active tandem electrocatalysts for promising renewable energy conversion.
The Discovery of Novel Circulating Cancer‐Related Cells in Circulation Poses New Challenges to Microfluidic Devices for Enrichment and Detection
Authors: Wu Man , Huang Yuhang , Zhou Yang , Zhao Hui , Lan Yuwei , Yu Zhibin , Jia Chunping , Cong Hui , Zhao Jianlong 
Published: May 2022

AbstractCirculating tumor cells (CTCs) enumeration has been widely used as a surrogate predictive marker for early diagnoses, the evaluation of chemotherapy efficacy, and cancer prognosis. Microfluidic technologies for CTCs enrichment and detection have been developed and commercialized as automation platforms. Currently, in addition to CTCs, some new types of circulating cancer‐related cells (e.g., CCSCs, CTECs, CAMLs, and heterotypic CTC clusters) in circulation are also reported to be correlated to cancer diagnosis, metastasis, or prognosis. And they widely differ from the conventional CTCs in positive markers, cellular morphology, or size, which presents a new technological challenge to microfluidic devices that use affinity‐based capture methods or size‐based filtration methods for CTCs detection. This review focuses on the biological and physical properties as well as clinical significance of the novel circulating cancer‐related cells, and discusses the challenges of their discovery to microfluidic chip for enrichment. Finally, the current challenges of CTCs detection in clinical application and future opportunities are also discussed.
Impedance‐Enabled Camera‐Free Intrinsic Mechanical Cytometry
Authors: Feng Yongxiang , Chai Huichao , He Weihua , Liang Fei , Cheng Zhen , Wang Wenhui 
Published: May 2022

AbstractMechanical properties of single cells are important label‐free biomarkers normally measured by expensive and complex imaging systems. To unlock this limit and allow mechanical properties comparable across different measurement platforms, camera‐free intrinsic mechanical cytometry (CFIMC) is proposed for on‐the‐fly measurement of two major intrinsic mechanical parameters, that is, Young's modulus E and fluidity β, of single cells. CFIMC adopts a framework that couples the impedance electrodes with the constriction channel spatially, so that the impedance signals contain the dynamic deformability information of the cell squeezing through the constriction channel. Deformation of the cell is thus extracted from the impedance signals and used to derive the intrinsic mechanical parameters. With reasonably high throughput (>500 cells min−1), CFIMC can successfully reveal the mechanical difference in cancer and normal cells (i.e., human breast cell lines MCF‐10A, MCF‐7, and MDA‐MB‐231), living and fixed cells, and pharmacological perturbations of the cytoskeleton. It is further found that 1 µM level concentration of Cytochalasin B may be the threshold for the treated cells to induce a significant cytoskeleton effect reflected by the mechanical parameters. It is envisioned that CFIMC provides an alternative avenue for high‐throughput and real‐time single‐cell intrinsic mechanical analysis.
Direct Visualization and Identification of Membrane Voltage‐Gated Sodium Channels from Human iPSC‐Derived Neurons by Multiple Imaging and Light Enhanced Spectroscopy
Authors: Moretti Manola , Limongi Tania , Testi Claudia , Milanetti Edoardo , De Angelis Maria Teresa , Parrotta Elvira I. , Scalise Stefania , Santamaria Gianluca , Allione Marco , Lopatin Sergei , Torre Bruno , Zhang Peng , Marini Monica , Perozziello Gerardo , Candeloro Patrizio , Pirri Candido Fabrizio , Ruocco Giancarlo , Cuda Giovanni , Di Fabrizio Enzo 
Published: May 2022

AbstractIn this study, transmission electron microscopy atomic force microscopy, and surface enhanced Raman spectroscopy are combined through a direct imaging approach, to gather structural and chemical information of complex molecular systems such as ion channels in their original plasma membrane. Customized microfabricated sample holder allows to characterize Nav channels embedded in the original plasma membrane extracted from neuronal cells that are derived from healthy human induced pluripotent stem cells. The identification of the channels is accomplished by using two different approaches, one of them widely used in cryo‐EM (the particle analysis method) and the other based on a novel Zernike Polynomial expansion of the images bitmap. This approach allows to carry out a whole series of investigations, one complementary to the other, on the same sample, preserving its state as close as possible to the original membrane configuration.