bluuebunny/crossref_metadata_2025_split huggingface dataset:
Variation in hospital admission of sickle cell patients from the emergency department using the Pediatric Health Information System
Authors: Jacob Seethal A. , Mueller Emily L. , Cochrane Anneli R. , Carroll Aaron E. , Bennett William E. 
Published: November 2019

AbstractBackgroundUniversal newborn screening and improved treatment options have led to increased survival in sickle cell disease (SCD). However, patients with SCD still rely heavily on acute care services.ObjectiveTo determine the variation seen in hospitalizations for the top complaints for ED visits for children with SCD nationally.MethodsWe performed a retrospective review of the Pediatric Health Information Systems (PHIS) Database between October 2011 and September 2015. Emergency department (ED) encounters were selected by using International Classification of Diseases, Ninth Edition, Clinical Modification (ICD‐9‐CM) codes for SCD with and without crisis, fever, and pain. Univariate analyses were performed, as well as index of dispersion (ID) to assess variation by day of the week and region. ANOVA and t‐test were used to determine statistical significance.ResultsA total of 68 661 ED encounters at 36 hospitals met the criteria for inclusion. Of those encounters, 50.1% were admitted to the hospital. Pain and fever were the most common primary diagnoses among this population. Although variation in hospitalization was seen overall, as well as for a primary diagnosis of pain or fever, this variation was not explained by weekday/weekend designation.ConclusionThe results of our study confirm pain and fever as the most common primary diagnoses for children with SCD who seek acute care, as well as demonstrate that while significant variation in hospitalization exists, it is not associated with day of the week. Further studies to elucidate patient‐ and hospital‐level factors that influence admission variation are necessary.
Novel variants in FERMT3 and RASGRP2—Genetic linkage in Glanzmann‐like bleeding disorders
Authors: Manukjan Georgi , Wiegering Verena A. , Reindl Tobias , Strauß Gabriele , Klopocki Eva , Schulze Harald , Andres Oliver 
Published: November 2019

AbstractDefects of platelet intracellular signaling can result in severe platelet dysfunction. Several mutations in each of the linked genes FERMT3 and RASGRP2 on chromosome 11 causing a Glanzmann‐like bleeding phenotype have been identified so far. We report on novel variants in two unrelated pediatric patients with severe bleeding diathesis—one with leukocyte adhesion deficiency type III due to a homozygous frameshift in FERMT3 and the other with homozygous variants in both, FERMT3 and RASGRP2. We focus on the challenging genetic and functional variant assessment and aim to accentuate the risk of obtaining misleading results due to the phenomenon of genetic linkage.
Effectiveness of interventions to improve adverse drug reaction reporting by healthcare professionals over the last decade: A systematic review
Authors: Li Raymond , Zaidi Syed Tabish Razi , Chen Timothy , Castelino Ronald 
Published: November 2019

AbstractBackgroundVarious strategies have been studied in the literature to address the significant underreporting of adverse drug reactions (ADRs) in healthcare systems worldwide.ObjectivesWe conducted a systematic review of the literature that assessed the impact of various strategies to improve ADR reporting published in the last decade and compared this with the strategies identified in a previous systematic review.MethodsMEDLINE and EMBASE databases were used to retrieve papers published from 01 July 2010 to 17 June 2019. We included papers in the English language that investigated the quantitative impact of strategies used to improve ADR reporting.ResultsA total of 10,021 articles were retrieved using our search criteria, of which 13 met the inclusion criteria. Multifaceted strategies resulted in a point estimate increase in ADR reporting of 9.26‐fold (−2.21–17.11, 95% CI) versus 7.19‐fold (−5.29–32.68, 95% CI) for single interventions. Using electronic reporting tools was more commonly identified as an interventional strategy with a point estimate increase of 13.69‐fold (−5.29–32.68, 95%CI) versus 4.42‐fold (0.66–8.19, 95% CI) for traditional educational methods. The quality of the majority of publications included in this review was low.ConclusionsDevelopments in digital technology in the last decade has led to the increased use of electronic reporting tools to improve ADR reporting. Higher quality studies investigating the impact of these electronic methods are needed to fully explore its role in improving ADR reporting.
Reciprocal regulation of photosynthesis and mitochondrial respiration by TOR kinase in Chlamydomonas reinhardtii
Authors: Upadhyaya Shivani , Rao Basuthkar Jagadeeshwar 
Published: November 2019

AbstractWhile the role of TOR kinase in the chloroplast biogenesis and transcriptional regulation of photosynthesis is well documented in Arabidopsis, the functional relevance of this metabolic sensor kinase in chloroplast–mitochondria cross talk is unknown. Using Chlamydomonas reinhardtii as the model system, we demonstrate the role of TOR kinase in the regulation of chloroplast and mitochondrial functions: We show that TOR kinase inhibition impairs the maintenance of high ETR associated with PSII and low NPQ and inhibits efficient state transitions between PSII and PSI. While compromised photosynthetic functions are observed in TOR kinase inhibited cells, same conditions lead to augmentation in mitochondrial basal respiration rate by twofold and concomitantly a rise in ATP production. Interestingly, such upregulated mitochondrial functions in TOR‐inhibited cells are mediated by fragmented mitochondria via upregulating COXIIb and downregulating Hxk1 and AOX1 protein levels. We propose that TOR kinase may act as a sensor that counter‐regulates chloroplast versus mitochondrial functions in a normal C. reinhardtii cell.
Relationship between edge roughness in mask pattern and charging in plasma etching
Authors: Zhang Peng 
Published: November 2019

AbstractThe edge roughness (ER) developed in the mask pattern during the plasma etching process harms the perfect pattern transformation from mask to substrate. To understand and ultimately manipulate plasma‐induced ER, this study investigated the interplay between charging and nanoscale roughness of an isolated rough mask hole in the plasma etching process using a modeling framework, which consisted of a surface etching module, a surface charging module, and a profile evolution module. Specifically, on the one hand, the distributions of the spatial electric field (E‐field) and etching rate were simulated for the rough mask surface being etched. It is revealed that the distribution of the etching rate is similar with that of E‐field clinging to the mask surface, and both of them reach their maximum strength around the mask hole edge and gradually becomes uniform/nonuniform with the decrease of the value of the dominant amplitude/wavelength of roughness; on the other hand, a string algorithm was used to simulate the evolution rule for a rough profile of a mask hole with etching time under various values of roughness parameters. The simulated evolution of the profile has good agreement with experimental observation. The charging effect contributes to the enhancement of the root mean square roughness. Additionally, the influence of roughness parameters on the charging time versus root mean square was also examined. The mechanism behind these results was analyzed systematically. This study will greatly contribute toward improving the physical and chemical properties of the mask or optimizing the etching technique.
New tools in MolProbity validation: CaBLAM for CryoEM backbone, UnDowser to rethink “waters,” and NGL Viewer to recapture online 3D graphics
Authors: Prisant Michael G. , Williams Christopher J. , Chen Vincent B. , Richardson Jane S. , Richardson David C. 
Published: November 2019

AbstractThe MolProbity web service provides macromolecular model validation to help correct local errors, for the structural biology community worldwide. Here we highlight new validation features, and also describe how we are fighting back against outside developments which compromise that mission. Our new tool called UnDowser analyzes the properties and context of clashing HOH “waters” to diagnose what they might actually represent; a dozen distinct scenarios are illustrated and described. We now treat alternate conformations more thoroughly, and switching to the Neo4j database (graphical rather than relational) enables cleaner, more comprehensive, and much larger reference datasets. A problematic outside change is that refinement software now increasingly restrains traditional validation criteria (geometry, clashes, rotamers, and even Ramachandran) in order to supplement the sparser experimental data at 3–4 Å resolutions typical of modern cryoEM. But unfortunately the broad density allows model optimization without fixing underlying problems, which means these structures often score much better on validation than they really are. CaBLAM, our tool designed for evaluating peptide orientations at lower resolutions, was described in the previous Tools issue, and here we demonstrate its effectiveness in diagnosing local errors even when other validation outliers have been artificially removed. Sophisticated hacking of the MolProbity server has required continual monitoring and various security measures short of restricting user access. The deprecation of Java applets now prevents KiNG interactive online display of outliers on the 3D model during a MolProbity run, but that important functionality has now been recaptured with a modified version of the Javascript NGL Viewer.
Facilities that make the PDB data collection more powerful
Authors: Lange Joanna , Baakman Coos , Pistorius Arthur , Krieger Elmar , Hooft Rob , Joosten Robbie P. , Vriend Gert 
Published: November 2019

AbstractWe describe a series of databases and tools that directly or indirectly support biomedical research on macromolecules, with focus on their applicability in protein structure bioinformatics research. DSSP, that determines secondary structures of proteins, has been updated to work well with extremely large structures in multiple formats. The PDBREPORT database that lists anomalies in protein structures has been remade to remove many small problems. These reports are now available as PDF‐formatted files with a computer‐readable summary. The VASE software has been added to analyze and visualize HSSP multiple sequence alignments for protein structures. The Lists collection of databases has been extended with a series of databases, most noticeably with a database that gives each protein structure a grade for usefulness in protein structure bioinformatics projects. The PDB‐REDO collection of reanalyzed and re‐refined protein structures that were solved by X‐ray crystallography has been improved by dealing better with sugar residues and with hydrogen bonds, and adding many missing surface loops. All academic software underlying these protein structure bioinformatics applications and databases are now publicly accessible, either directly from the authors or from the GitHub software repository.
Protein kinases phosphorylate long disordered regions in intrinsically disordered proteins
Authors: Koike Ryotaro , Amano Mutsuki , Kaibuchi Kozo , Ota Motonori 
Published: November 2019

AbstractPhosphorylation is a major post‐translational modification that plays a central role in signaling pathways. Protein kinases phosphorylate substrates (phosphoproteins) by adding phosphate at Ser/Thr or Tyr residues (phosphosites). A large amount of data identifying and describing phosphosites in phosphoproteins has been reported but the specificity of phosphorylation is not fully resolved. In this report, data of kinase‐substrate pairs identified by the Kinase‐Interacting Substrate Screening (KISS) method were used to analyze phosphosites in intrinsically disordered regions (IDRs) of intrinsically disordered proteins. We compared phosphorylated and nonphosphorylated IDRs and found that the phosphorylated IDRs were significantly longer than nonphosphorylated IDRs. The phosphorylated IDR is often the longest IDR (71%) in a phosphoprotein when only a single phosphosite exists in the IDR, and when the phosphoprotein has multiple phosphosites in an IDR(s), the phosphosites are primarily localized in a single IDR (78%) and this IDR is usually the longest one (81%). We constructed a stochastic model of phosphorylation to estimate the effect of IDR length. The model that accounted for IDR length produced more realistic results when compared with a model that excluded the IDR length. We propose that the IDR length is a significant determinant for locating kinase phosphorylation sites in phosphoproteins.
Extremal Wiener and Kirchhoff indices of globular caterpillars
Authors: Ye Luzhen 
Published: November 2019

AbstractThe Wiener and Kirchhoff indices of a graph G are two of the most important topological indices in mathematical chemistry. A graph G is called to be a globular caterpillar if G is obtained from a complete graph K
s with vertex set {v1,v2,…, v
s} by attaching n
i pendent edges to each vertex v
i of K
s for some positive integers s and n1,n2,…,n
s, denoted by . Let be the set of globular caterpillars with n vertices (). In this article, we characterize the globular caterpillars with the minimal and maximal Wiener and Kirchhoff indices among , respectively.
Cyclocuneatol and Cuneatannin, New Cycloartane Triterpenoid and Ellagitannin Glycoside from Euphorbia cuneata
Authors: Elghamdi Amjad A. , Abdallah Hossam M. , Shehata Ibrahim A. , Mohamed Gamal A. , Shati Ali A. , Alfaifi Mohammad Y. , Elbehairi Serag Eldin I. , Koshak Abdulrahman E. , Ibrahim Sabrin R. M. 
Published: November 2019

AbstractPhytochemical investigation of the aerial parts of Euphorbia cuneata Vahl. (Euphorbiaceae) revealed new cycloartane triterpenoid, cyclocuneatol (2) and new ellagitannin glycoside, cuneatannin (11), along with nine known metabolites: β‐sitosterol (1), 3β‐hydroxycycloart‐25‐ene‐24‐one (3), cycloart‐25‐ene‐3β,24β‐diol (4), cycloart‐23Z‐ene‐3β,25‐diol (5), 2R‐naringenin (6), β‐sitosterol‐3‐O‐β‐D‐glucopyranoside (7), quercetin (8), kaempferol‐7‐O‐β‐glucoside (9), and 2R‐naringenin‐7‐O‐β‐glucoside (10). Their chemical structures were identified by detailed analyses of physical, chemical, and spectral data as well as comparison with literature. Their cytotoxic activity was assessed towards HepG2, MCF7, and HCT116 cancer cell lines by sulphorhodamine B test (SRB). It is noteworthy that 3 and 4 demonstrated the most significant activity towards HepG2, MCF7, and HCT116 cells (IC50 2.6, 2.7, and 2.4 μM, respectively for 3 and 3.4, 4.1, and 5.3 μM, respectively for 4) in comparison with doxorubicin (IC50 0.18, 0.6, and 0.2 μM, respectively).
Non‐Aggregation‐Induced Colorimetric Detection of Ag+ by Tetrazine‐Capped Gold Nanoparticles Based on the Formation of Au‐Ag Core‐Shell Nanoparticles
Authors: Ray Shounak , Biswas Rima , Banerjee Rumeli , Ghosh Abhisek Brata , Biswas Papu 
Published: November 2019

AbstractRecently, simple and rapid colorimetric sensing based on plasmonic nanoparticles has gained much attention as no expensive instrument required to achieve high sensitivity. In This study, 3,6‐di(pyridin‐2‐yl)‐1,2,4,5‐s‐tetrazine (pytz) and 3,6‐di(pyridin‐2‐yl)‐1,4‐dihydro‐1,2,4,5‐tetrazine (H2pytz) capped gold nanoparticles (TzAuNPs) were synthesized for the sensitive and selective colorimetric detection of Ag+. The synthesis of TzAuNPs was achieved by reaction of HAuCl4.3H2O in water with ethanolic solution of 3,6‐di(pyridin‐2‐yl)‐1,4‐dihydro‐1,2,4,5‐tetrazine (H2pytz) as reducing agent without the addition of any external stabilizing agent. As prepared TzAuNPs were characterized by FT‐IR, UV‐Vis, XRD and HRTEM techniques. The Ag+ sensing mechanism is based on the formation of Au−Ag core‐shell nanoparticles (NPs). The formation of Au−Ag core‐shell NPs has been achieved in absence of any external reducing agents to observe a distinct color change from red to brown. H2pytz molecules present on the surface of AuNPs as capping agent facilitate the reduction of Ag+. The formation of the core‐shell nanoparticles is confirmed from TEM and EDX‐particle mapping analysis. The detection limit (LOD) of the present assay is 0.56 ppb (considering signal/noise ratio=3.3) for Ag+ in absence of any external reducing agent. Significant reduction of response time and much lower LOD (0.0013 ppb) have also been achieved in presence of ascorbic acid (AA) as an external reducing agent.
l‐Glutamine Supported on Core–Shell Silica Iron Oxide Nanoparticles: A Highly Efficient Organocatalyst for Synthesis of Spirooxoindoles
Authors: Dutta Arup , Rahman Noimur , Khongriah Welfareson , Nongrum Ridaphun , Joshi Santa R. , Nongkhlaw Rishanlang 
Published: November 2019

AbstractA novel, eco‐friendly super paramagnetic organo‐nano catalyst was fabricated by encapsulating ferrite@silica (Fe3O4@SiO2) nanoparticles with l‐Glutamine. The prepared catalyst was characterized by various analytical techniques viz., fourier transform infrared spectroscopy (FT‐IR), thermogravimetric analysis (TGA), transmission electron microscopy (TEM), Scanning electron microscopy (SEM), Energy Dispersive X‐ray analysis (EDX), powder X‐ray diffraction technique (XRD), vibrating sample magnetometer spectroscopy (VSM), Inductively coupled plasma optical emission spectroscopy (ICP‐OES) and its catalytic activity was investigated for the synthesis of spirooxindole derivatives. Utilizing the ferromagnetic nature of Fe3O4 nanoparticles, the prepared catalyst could be easily retrieved from the reaction mixture after completion of the reaction by using an external magnet. The catalyst was reused up to six runs with remarkable catalytic activity. The main advantages of this synthetic approach lie in its operational simplicity, cost effectiveness, higher yields, easy catalyst recyclability and reusability, eco‐friendly procedures and shorter reaction times. Also, the antimicrobial assay of the synthesized spirooxoindoles was evaluated against three bacterial isolates and one fungal isolate, and the results showed profound antimicrobial activities.
Syntheses and Properties of Three Types of 3,4‐Dichlorobenzoate‐based Ni(II)‐Ln(III) Heterometallic Clusters
Authors: Zhang Ju‐Wen , Liu Wen‐Hua , Wang Cen‐Ru , Xu Shuang , Liu Bin‐Qiu , Dong Yan‐Ping 
Published: November 2019

AbstractThe solvothermal reactions of NiCl2⋅6H2O, Ln(NO3)3⋅nH2O, 3,4‐dichlorobenzoic acid (3,4‐HDCB), and 2,2′‐bipyridine (2,2′‐bpy) yielded eight zero‐dimensional (0D) Ni(II)‐Ln(III) heterometallic complexes NdNi2(3,4‐DCB)7(2,2′‐bpy)2 (1) and Ln2Ni2(3,4‐DCB)10(2,2′‐bpy)2 [Ln=Sm (2), Eu (3), Gd (4), Tb (5), Dy (6), Er (7), and Yb (8)]. Complexes 1–8 display three types of linear heterometallic clusters. Complex 1 is a trinuclear cluster, whereas complexes 2–8 are tetranuclear clusters. Complexes 2–8 posssess the same formula, but the coordination number of Ln(III) in 2–6 is different from that in 7 and 8. In 1–8, the adjacent polynuclear clusters are linked by the π–π interactions into a one‐dimensional (1D) supramolecular chain. The size of Ln(III) ions and the position of halogen substituents have important effects on the formation and structures of 1–8. The properties of photoluminescence and magnetism of 1–8 were investigated.
Synthesis, Structures and Fluorescence Properties of Two Novel Cadmium MOFs Based on a Tetraphenylethene(TPE)‐Core Ligand
Authors: Xu Xiu‐Dian , Liang Yu , Mensah Abraham , Li Jun‐Feng , Zhou Lei , Chen Li‐Zhuang , Wang Fang‐Ming 
Published: November 2019

AbstractTwo novel Cadmium(II)‐based luminescent metal‐organic frameworks (LMOFs), namely, {[Cd(tipe)0.5(OBA)]⋅(H2O)5} [tipe=1,1,2,2‐tetrakis(4‐(1H‐imidazol‐1‐yl)phenyl)ethene, OBA=4,4‐oxoybis(benzoic acid)] (MOF‐1) and [Cd2(tipe)(SDC)2] (SDC=4,4′‐stilbenedicarboxylic acid) (MOF‐2), have been prepared by a tetraphenylethene (TPE)‐core ligand under hydrothermal condition. Results of single crystal X‐ray diffraction show that MOF‐1 crystallizes in monoclinic system and MOF‐2 crystallizes in the triclinic system. And two complexes all have blue emission with maximal peaks at 488 nm (MOF‐1) and 477 nm (MOF‐2), respectively. Solvent exchange experiments show that they are stable in most of organic solvents. As to MOF‐1, there exist different degrees of quenching or different stokes shifts in these solvents. It proves that MOF‐1 can have potential application in sensing organic solvents. Due to MOF‐2’s structural intercalation, the presence of organic solvents causes a large degree of quenching of fluorescence because they take part in photo‐induced electron transfer (PET) process.
Amine Functionalized Metal–Organic Framework Coordinated with Transition Metal Ions: d–d Transition Enhanced Optical Absorption and Role of Transition Metal Sites on Solar Light Driven H2 Production
Authors: Karthik P. , Shaheer A. R. Mahammed , Vinu Ajayan , Neppolian Bernaurdshaw 
Published: November 2019

AbstractDesign and development of efficient photocatalysts for H2 production from water and sunlight have gained significant attention as the solar assisted approach is considered to be a promising approach for the generation of clean fuel. However, the poor charge carrier separation and light harvesting ability of existing photocatalysts limits the efficiency of photoconversion of water. In this work, the synthesis of transition metal ions (M2+ = Co2+, Cu2+, and Ni2+) coordinated with Ti‐metal organic frameworks (Ti‐MOFs) through a simple post‐synthetic coordination method for efficient solar light‐driven H2 production is reported. Notably, coordination of M2+ ions with Ti‐MOF significantly improves the optical absorption by d–d transitions and the multimetal sites facilitate the fast charge carrier separation, thereby enhancing the solar light‐driven H2 production activity. Very interestingly, the rate of solar light‐driven H2 production is varied with respect to different metal ions coordination due to the position of d–d bands absorption in the solar spectrum, and the complexing tendency of M2+ ions with sacrificial electron donors. A maximum solar H2 production rate of 1583.55 µmol h−1 g−1 is achieved with a Cu2+ coordinated Ti‐MOF, which is ≈13 fold higher than that of the pristine Ti‐MOF.
UHPLC assay and impurity methods for diphenhydramine and phenylephrine hydrochloride oral solution
Authors: Kirkpatrick Douglas , Fain Margaret , Yang Jingyue , Santos Leonel , Anthony Clydewyn 
Published: November 2019

AbstractMany over‐the‐counter drug products lack official compendial analytical methods. As a result, the United States Pharmacopeia and the United States Food and Drug Administration are seeking to develop and validate new methods to establish analysis standards for the assessment of the pharmaceutical quality of over‐the‐counter drug products. Diphenhydramine and phenylephrine hydrochloride oral solution, a combination drug product, was identified as needing a compendial standard. Therefore, an ultra‐high‐performance liquid chromatography method was developed to separate and quantify the two drug compounds and eleven related organic impurities. As part of a robustness study, the separation was demonstrated using different high‐performance liquid chromatography systems and columns from different manufacturers, and showed little dependence with changes in flow rate, column temperature, detection wavelength, injection volume and mobile phase gradient. The method was then validated conformant with the International Council for Harmonisation guidelines. For impurities, adequate specificity, linearity, accuracy and precision were demonstrated. For assay, a slight modification to the injection volume was necessary to achieve adequate analytical performance. With successful development and validation, these methods were shown to be suitable for their intended purpose and may be considered for adoption as compendial procedures.