bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular profile in Paraguayan colorectal cancer patients, towards to a precision medicine strategy
Authors: Fleitas-Kanonnikoff Tania , Martinez‐Ciarpaglini Carolina , Ayala Josefina , Gauna Cinthia , Denis Rita , Yoffe Ita , Sforza Silvia , Martínez María Teresa , Pomata Alicia , Ibarrola‐Villava Maider , Arevshatyan Sipan , Burriel Verónica , Boscá Diego , Pastor Oscar , Ferrer‐Martinez Ana , Carrasco Francisca , Mongort Cristina , Navarro Samuel , Ribas Gloria , Cervantes Andres 
Published: May 2019

AbstractSomatic mutation analysis and evaluation of microsatellite instability (MSI) have become mandatory for selecting personalized therapy strategies for advanced colorectal cancer and are not available as routine methods in Paraguay. The aims of this study were to analyze the molecular profile as well as the microsatellite status in a series of advanced colorectal patients from two public hospitals from Paraguay, to introduce these methodologies in the routine practice to guide the therapeutic decisions. Thirty‐six patients diagnosed with advanced colorectal cancer from two referent public hospitals from Paraguay were recruited from May 2017 to February 2018. Sequenom Mass spectrometry, Oncocarta Panel V.1 was applied to analyze the mutational profile from formalin‐fixed paraffin‐embedded samples. The microsatellite status was tested by immunohistochemistry (IHC). The mean age of the patients was 52 years with a range from 20 to 74 years. Eighty‐three percent of the patients included in the study have advanced‐stage tumors at the moment of the diagnosis. Sixteen patients (44.4%) were wild‐type for all the oncogene regions analyzed with the Oncocarta panel. Thirty‐two hot‐spot pathogenic variants on seven oncogenes, among 20 patients (55.6%), were identified, including KRAS, NRAS, BRAF, PI3KCA, FGFR, epidermal growth factor receptor, and PDGFRA. Moreover, 14 (38.8%) of these patients presented pathogenic variants in KRAS/NRAS or BRAF genes that have implications in the clinical practice decisions. Five patients (14%) presented MSI. The IHC study for microsatellite status and the molecular profile analysis through Sequenom mass spectrometry are feasible and useful methods, due to identify those patient candidates for targeted therapies and for the budgetary calculations of the National Health Plans.
Exploring the Substrate Scope of the Bacterial Phosphocholine Transferase AnkX for Versatile Protein Functionalization
Authors: Ochtrop Philipp , Ernst Stefan , Itzen Aymelt , Hedberg Christian 
Published: May 2019

AbstractSite‐specific protein functionalization has become an indispensable tool in modern life sciences. Here, tag‐based enzymatic protein functionalization techniques are among the most versatilely applicable approaches. However, many chemo‐enzymatic functionalization strategies suffer from low substrate scopes of the enzymes utilized for functional labeling probes. We report on the wide substrate scope of the bacterial enzyme AnkX towards derivatized CDP‐choline analogues and demonstrate that AnkX‐catalyzed phosphocholination can be used for site‐specific one‐ and two‐step protein labeling with a broad array of different functionalities, displaying fast second‐order transfer rates of 5×102 to 1.8×104 m−1 s−1. Furthermore, we also present a strategy for the site‐specific dual labeling of proteins of interest, based on the exploitation of AnkX and the delabeling function of the enzyme Lem3. Our results contribute to the wide field of protein functionalization, offering an attractive chemo‐enzymatic tag‐based modification strategy for in vitro labeling.
Insights into the Nature of the Active Sites of Tin‐Montmorillonite for the Synthesis of Polyoxymethylene Dimethyl Ethers (OME)
Authors: Baranowski Christophe J. , Bahmanpour Ali M. , Héroguel Florent , Luterbacher Jeremy S. , Kröcher Oliver 
Published: May 2019

AbstractIn this study, we report that intercalation of tin into montmorillonite clay (Sn‐MMT) boosts catalytic activity for the synthesis of polyoxymethylene dimethyl ethers, a promising diesel fuel additive. This increase in activity is attributed to the formation of a hierarchical catalyst displaying high surface area with accessible Brønsted and Lewis acid sites. Extensive characterization such as MAS‐NMR, XRD and in‐situ DRIFTS confirmed that tin insertion induced reorganization of the clay layers into a disorganized house‐of‐cards structure. It also revealed that tin resided between the clay layers as defective SnO2 nanocrystals stabilized by the negative charge of MMT. The source of acidity in Sn‐MMT was studied by comparing it with two similar materials, namely Sn(OH)4, and thermally treated Sn‐MMT. Low activity measured for isolated hydroxylated SnO2 nanoparticles illustrates the importance of having clay and tin in close proximity. Meanwhile, deactivation upon thermal treatment occurred via sintering of the tin phase and diffusion of the protons inside the layers. Sn‐MMT acidity is attributed to the combination of Si−OH−Al groups, formed as a by‐product of SnO2 crystallization, and undercoordinated Sn surface sites, stabilized by the negative charge of MMT.
Tailoring Nitrogen‐Doped Carbons as Hosts for Single‐Atom Catalysts
Authors: Büchele Simon , Chen Zupeng , Mitchell Sharon , Hauert Roland , Krumeich Frank , Pérez‐Ramírez Javier 
Published: May 2019

AbstractThe application of nitrogen‐doped carbons (NDCs) as host materials for single‐atom catalysts (SACs) is increasing because of the strong binding affinity of the heteroatom with transition metals. Establishment of the relation between the properties of NDCs, their interaction with metals, and the performance of the resulting catalysts is crucial to guide the design of more effective SACs but has not been critically addressed. Here, a series of NDCs is prepared and studied as hosts for palladium atoms. The amount of nitrogen incorporated primarily depends on the choice of carbon followed by the doping temperature and nitrogen source. Pyridinic and pyrrolic species predominate in all cases, especially at lower doping temperatures. The stabilization of palladium atoms is successful above a critical nitrogen content that depends on the carbon type. Evaluation in the catalytic semi‐hydrogenation of 2‐methyl‐3‐butyn‐2‐ol readily distinguishes the reactivity of single atoms and nanoparticles, which correlates with the electronic properties of palladium described by the average oxidation state. Comparison with SACs based on compositionally‐related carbon nitride hosts shows that similarly high stability and tunability of the metal is achievable over NDCs, despite their lower nitrogen contents and greater heterogeneity of coordination sites.
Synergistic Cu/Pd‐Catalyzed Asymmetric Allenylic Alkylation of Azomethine Ylides for the Construction of α‐Allene‐Substituted Nonproteinogenic α‐Amino Acids
Authors: Liu Hua‐Chao , Hu Yuan‐Zheng , Wang Zuo‐Fei , Tao Hai‐Yan , Wang Chun‐Jiang 
Published: May 2019

AbstractAn unprecedented asymmetric allenylic alkylation of readily available imine esters, which was enabled by a synergistic Cu/Pd catalysis, has been developed. This dual catalytic system possesses good substrate compatibility, delivering a diverse array of nonproteinogenic α‐allenylic α‐mono‐ or α,α‐disubstituted α‐amino acids (α‐AAs) with high yields and generally excellent enantioselectivities. Furthermore, the scalability and practicability of the current synthetic protocol were proven by performing gram‐scale reactions and by the first catalytic asymmetric synthesis of naturally occurring (S)‐γ‐allenic α‐amino acid, respectively.
Simultaneous Determination of Concentration and Enantiomeric Composition of Amino Acids in Aqueous Solution by Using a Tetrabromobinaphthyl Dialdehyde Probe
Authors: Iqbal Shahzad , Yu Shanshan , Jiang Le , Wang Xinjing , Chen Yu , Wang Yalin , Yu Xiaoqi , Pu Lin 
Published: May 2019

Abstract3,3′‐Diformyl‐1,1′‐bi‐2‐naphthol or its methoxymethyl‐protected derivative is found to undergo a highly selective reaction with excess bromine in CH2Cl2at reflux to give the novel 5,5′,6,6′‐tetrabrominated product (S)‐ or (R)‐2. The observed electrophilic substitution at the 5,5′‐positons of an optically active binaphthyl compound is unprecedented. Unlike unbrominated 3,3′‐diformyl‐1,1′‐bi‐2‐naphthol, which is not suitable for fluorescent recognition in water, compound (S)‐2, in combination with Zn2+, exhibits a highly enantioselective fluorescent response toward amino acids in aqueous solution (HEPES buffer, pH 7.4). It is further found that the condensation product of (R)‐2with tryptophan, (R)‐3, shows dual‐responsive emissions toward amino acids; the short wavelength (λ1=350 nm) emission is sensitive to the concentration of the substrate regardless of the chiral configuration and the long wavelength (λ2>500 nm) emission is highly enantioselective. Thus, the use of (R)‐3allows the simultaneous determination of the concentration and enantiomeric composition of an amino acid sample from one fluorescence measurement.
Cardiorespiratory fitness and incident lung and colorectal cancer in men and women: Results from the Henry Ford Exercise Testing (FIT) cohort
Authors: Marshall Catherine Handy , Al‐Mallah Mouaz H. , Dardari Zeina , Brawner Clinton A. , Lamerato Lois E. , Keteyian Steven J. , Ehrman Jonathan K. , Visvanathan Kala , Blaha Michael J. 
Published: May 2019

BackgroundTo the authors’ knowledge, the relationship between cardiorespiratory fitness (CRF) and lung and colorectal cancer outcomes is not well established.MethodsA retrospective cohort study was performed of 49,143 consecutive patients who underwent clinician‐referred exercise stress testing from 1991 through 2009. The patients ranged in age from 40 to 70 years, were without cancer, and were treated within the Henry Ford Health System in Detroit, Michigan. CRF, measured in metabolic equivalents of task (METs), was categorized as <6 (reference), 6 to 9, 10 to 11, and ≥12. Incident cancer was obtained through linkage to the cancer registry and all‐cause mortality from the National Death Index.ResultsParticipants had a mean age of 54 ± 8 years. Approximately 46% were female, 64% were white, 29% were black, and 1% were Hispanic. The median follow‐up was 7.7 years. Cox proportional hazard models, adjusted for age, race, sex, body mass index, smoking history, and diabetes, found that those in the highest fitness category (METs ≥12) had a 77% decreased risk of lung cancer (hazard ratio [HR], 0.23; 95% CI, 0.14‐0.36) and a 61% decreased risk of incident colorectal cancer (HR, 0.39; 95% CI, 0.23‐0.66; with additional adjustment for aspirin and statin use). Among those diagnosed with lung and colorectal cancer, those with high fitness had a decreased risk of subsequent death of 44% and 89%, respectively (HR, 0.56 [95% CI, 0.32‐1.00] and HR, 0.11 [95% CI, 0.03‐0.37], respectively).ConclusionsIn what to the authors’ knowledge is the largest study performed to date, higher CRF was associated with a lower risk of incident lung and colorectal cancer in men and women and a lower risk of all‐cause mortality among those diagnosed with lung or colorectal cancer.
Effects of Differential Food Patterns on the Pharmacokinetics of Enteric‐Coated Mesalazine Tablets in the Same Cohort of Healthy Chinese Volunteers
Authors: Zhang Su‐hua , Li Yao , Wei Shan‐shan , Guo Lin , Huang Xiao‐mei , Chen Ying , Wu Xiang‐xin , Cai Hua‐lin , Zhang Bi‐kui 
Published: May 2019

AbstractThis study aimed to simultaneously determine mesalazine (5‐ASA) and its major metabolite N‐Ac‐5‐ASA in the plasma and to evaluate the impact of different food patterns on the relative bioavailability and pharmacokinetics of a single oral dose of 5‐ASA in healthy subjects. In this single‐dose, open‐label, 3‐period, 3‐treatment crossover study, the subjects received a single, oral dose of 500‐mg enteric‐coated mesalazine tablet together with either a low‐fat or a high‐fat breakfast or under fasting condition (reference). The pharmacokinetic parameters were determined by noncompartmental methods and analyzed with a linear mixed‐effect model. The geometric least squares mean ratio for the area under the plasma concentration–time curve from zero to infinity of N‐Ac‐5‐ASA was 1.05 (90% confidence interval [CI], 0.70‐1.58) for high‐fat/fasted condition and 1.06 (90%CI, 0.82‐1.36) for low‐fat/fasted condition. The least squares mean ratio of 5‐ASA was 0.86 (90%CI, 0.65‐1.14) for high‐fat/fasted condition and 0.78 (90%CI, 0.60‐1.02) for low‐fat/fasted condition. All P values were >.05. The mean maximum plasma concentration and the time to reach the maximum plasma concentration of N‐Ac‐5‐ASA were 2084 ng/mL, 8 hours; 2639 ng/mL, 11 hours, and 2409 ng/mL, 9 hours for fasted, high‐fat, and low‐fat, respectively. The values of 5‐ASA were 1950 ng/mL, 7 hours; 2869 ng/mL, 9 hours; and 2837 ng/mL, 8 hours for fasted, high‐fat, and low‐fat condition. 5‐ASA was well tolerated under all 3 conditions. Food delayed the absorption of 5‐ASA, especially a high‐fat meal. Therefore, enteric‐coated mesalazine tablets should be taken before meals to avoid causing patients slow response and any effect of food on its efficacy.
A Spark image processing toolkit
Authors: Téllez‐Velázquez Arturo , Cruz‐Barbosa Raúl 
Published: May 2019

SummaryThe main drawback of conventional tools for digital image processing is the long processing time due to the high complexity of their algorithms. This gets worse when these algorithms need to be sequentially processed with large image sets. To alleviate part of this situation, this paper introduces a general‐purpose tool for massively processing large digital image sets by using Apache Spark. The proposed tool allows users to extract the image rasters and store them in any of Spark's basic distributed data representations, namely, Resilient Distributed Datasets (RDD) and DataFrame (DF), to treat all the subsequent image operations as RDD/DF transformations. Our experiments reveal that, with our proposal, it is possible to schedule and execute distributed image processing tasks in less time, in comparison with another Spark‐based massive image processing tool. In these experiments, we applied several algorithms to 25 000 images (the MIRFLICKR‐25000 set), reaching a maximum speedup of 54x. In addition, it was discovered that the number of images also influences the speedup, as the cluster memory is fully occupied. Therefore, we can claim that, using our proposal, more complex image processing workflows can be built and applied massively to large image sets, achieving competitive speedups.
Dynamic social network analysis: A novel approach using agent‐based model, author‐topic model, and pretopology
Authors: Ho Thi Kim Thoa , Bui Quang Vu , Bui Marc 
Published: May 2019

SummaryWe propose in this work a novel approach for dynamic social network analysis by combining an agent‐based model, an author‐topic model, and pretopology. We first introduce an analytical model for a dynamic social network associated with textual content using agent‐based and author‐topic models, namely, Textual‐ABM. The purpose of Textual‐ABM is to support for the concept exploitation of the “dynamics” of a social network, which contains not only network's structure transformation but also agent's interest variation over time. Agent's interest is revealed through topic probability distribution, which is estimated based on textual data using an author‐topic model. In addition to demonstrating the fluctuation of the social network related to textual content, we also exploit information propagation phenomena by proposing two expanded spreading models. The first model is an expanded model of an independent cascade model in which probability of infection is formed on homophily, namely H‐IC. We have implemented experiments on a collected dataset from the Neural Information Processing Systems Conference and have acquired satisfying results. Furthermore, we propose an extended model of pretopological cascade model from our previous work, namely, Textual‐PCM. The advantage of PCM comparison with classical cascade model is to utilize pseudoclosure function built from pretopology to define the more complex set of neighborhoods. In this work, we expand PCM to apply detail for a social network related to textual information. A toy example with some experiments and discussion is illustrated for Textual‐PCM. The work in this paper is an extended version of our paper dynamic social network analysis using author‐topic model presented in I4CS 2018 Conference.
Searching for Diradicaloid Chromophores with Efficient Singlet Fission: Cyano‐Group Substitution of Difuropyrene Systems
Authors: Li Qing , Kan Yu‐He , Wu Xue , Su Zhong‐Min , Xu Hong‐Liang 
Published: May 2019

AbstractOn the basis of theoretical models and calculations, CN‐substituted difuropyrene systems have been investigated as potential singlet fission (SF) candidates for solar cell applications. Calculations indicate that the fusion of difuran and pyrene in different arrangements could introduce variable diradical properties, and the fused compound ab‐trans‐DFP has moderate diradical character (y0=0.45) while satisfying the main condition (ΔE1) of SF. Furthermore, CN‐substituted ab‐trans‐DFP (substituted at distinct positions) is used to adjust the frontier molecular orbital energy level to satisfy the SF secondary condition (ΔE2). Interestingly, the position of the cyano substituents has almost no effect on the diradical character, which can be explained by the insensitivity of the ring aromaticity to the cyano position. Both time dependent density functional theory (TD‐DFT) and multi‐configurational self‐consistent field (MCSCF) results confirm that the 4‐ and 5‐position cyano‐substituted ab‐trans‐DFP derivatives can satisfy the two energy conditions and may become potential SF candidates. This work provides an effective strategy for the rational design of new suitable diradical SF candidates, and it is expected that more polycyclic aromatic hydrocarbons such as pyrene can achieve SF conditions by chemical modification, such as fusion or substitution, to adjust the diradical character and the vertical excitation energy.
Fluorescence pH Probes Based On Photoinduced Electron Transfer Quenching of Long Fluorescence Lifetime Triangulenium Dyes
Authors: Rosenberg Martin , Junker Anne Kathrine R. , Sørensen Thomas Just , Laursen Bo W. 
Published: May 2019

AbstractThe front cover artwork is provided by the Bo W. Laursen group from the University of Copenhagen. The image illustrates the on and off states and the quenching mechanism of a pH‐sensitive phenol‐substituted diazaoxatriangulenium (DAOTA) fluorophore in acidic and basic environments, respectively. Read the full text of the Article at 10.1002/cptc.201800266.
Steps of care for adolescents with anorexia nervosa—A Delphi study
Authors: Buchman Samantha , Attia Evelyn , Dawson Lisa , Steinglass Joanna E. 
Published: May 2019

AbstractObjectiveAnorexia nervosa (AN) commonly develops during adolescence. Existing literature offers some treatment guidelines, but clear clinical criteria for initial recommendations and steps of care are needed. The aim of the present study was to develop expert consensus for a stepped‐care algorithm for treatment of adolescents with AN.MethodThe Delphi approach was used to identify clinical parameters that guide initial treatment recommendations and recommendations for transitions between levels of care. The Delphi approach provides a useful expert consensus when empirical data are limited. Individuals with at least 10 years of experience in the field of adolescent AN and membership in one of three professional organizations were recruited. Twenty‐five panelists participated in three rounds of iterative online questionnaires.ResultsConsensus was achieved on several features of a treatment algorithm. Hospitalization is recommended when medical instability, suicidality, or acute food refusal are present at any point in treatment. Family‐based treatment (FBT) is recommended as the first‐line treatment, with a few exceptions. Consensus was not reached on when to transition from a higher level of care to a lower level of care.DiscussionExpert opinion was used to develop a consensus‐based algorithm for care of adolescents with AN. Future research is needed to test whether these recommendations can be used to optimize outcomes for adolescents with AN.
Peptidomics and proteomics based on CE‐MS as a robust tool in clinical application: The past, the present, and the future
Authors: Latosinska Agnieszka , Siwy Justyna , Mischak Harald , Frantzi Maria 
Published: May 2019

AbstractCapillary electrophoresis combined with mass spectrometry (CE‐MS) has been used for several years for the investigation of proteins and peptides as biomarkers for diagnosis and prognosis of diseases. In addition, the technology has recently been introduced to support the stratification of patients in clinical trials and in large clinical studies. In this review, we aim at presenting the development of CE‐MS over the last 20 years, by focusing on the clinical potential of proteome and peptidome analysis and highlighting some of the key technical issues and advancements that have been made in this context towards implementation. Based on the reviewed literature, it has become evident that CE‐MS is now an accepted tool in clinical application in several disease areas. Apart from a critical overview on the current state‐of‐the‐art in CE‐MS, we also indicate the expected developments for potential future use.
Functionalized gold nanoparticles for sample preparation: A review
Authors: Liu Siyao , Lämmerhofer Michael 
Published: May 2019

AbstractSample preparation is a crucial step for the reliable and accurate analysis of both small molecule and biopolymers which often involves processes such as isolation, pre‐concentration, removal of interferences (purification), and pre‐processing (e.g., enzymatic digestion) of targets from a complex matrix. Gold nanoparticle (GNP)‐assisted sample preparation and pre‐concentration has been extensively applied in many analytical procedures in recent years due to the favorable and unique properties of GNPs such as size‐controlled synthesis, large surface‐to‐volume ratio, surface inertness, straightforward surface modification, easy separation requiring minimal manipulation of samples. This review article primarily focuses on applications of GNPs in sample preparation, in particular for bioaffinity capture and biocatalysis. In addition, their most common synthesis, surface modification and characterization methods are briefly summarized. Proper surface modification for GNPs designed in accordance to their target application directly influence their functionalities, e.g., extraction efficiencies, and catalytic efficiencies. Characterization of GNPs after synthesis and modification is worthwhile for monitoring and controlling the fabrication process to ensure proper quality and functionality. Parameters such as morphology, colloidal stability, and physical/chemical properties can be assessed by methods such as surface plasmon resonance, dynamic light scattering, ζ‐potential determinations, transmission electron microscopy, Taylor dispersion analysis, and resonant mass measurement, among others. The accurate determination of the surface coverage appears to be also mandatory for the quality control of functionality of the nanoparticles. Some promising applications of (functionalized) GNPs for bioanalysis and sample preparation are described herein.