bluuebunny/crossref_metadata_2025_split huggingface dataset:
Screening of chemical libraries in pursuit of kallikrein-5 specific inhibitors for the treatment of inflammatory dermatoses
Authors: Di Paolo Caitlin T. , Filippou Panagiota S. , Yu Yijing , Poda Gennadiy , Diamandis Eleftherios P. , Prassas Ioannis 
Published: May 2019

Abstract

Background
Aberrant kallikrein activity is observed in a number of inflammatory dermatoses. Up-regulation of kallikrein-5 (KLK5) activity leads to uncontrolled skin desquamation and cleavage of proteinase-activated receptor-2 (PAR2), causing the release of pro-inflammatory cytokines and disruption of epidermal barrier function. This study aimed to identify KLK5-specific small molecule inhibitors which can serve as the foundation of a novel therapeutic for inflammatory skin disorders.

Methods
Five chemical libraries (13,569 compounds total) were screened against recombinant KLK5 using a fluorogenic enzymatic assay. Secondary validation was performed on the top 22 primary hits. All hits were docked in the KLK5 crystal structure to rationalize their potential interactions with the protein.

Results
A naturally occurring compound derived from the wood of Caesalpinia sappan (Brazilin) was identified as a novel KLK5 inhibitor (IC50: 20 μM, Ki: 6.4 μM). Docking suggests that the phenolic moiety of Brazilin binds in the S1-pocket of KLK5 and forms a H-bond with S195 side chain. KLK14 was also found to be susceptible to inhibition by Brazilin with a calculated IC50 value of 14.6 μM.

Conclusions
Natural KLK5 small molecule inhibitors such as Brazilin, are ideal for topical skin disease drug design and remain a promising therapeutic for severe cases of inflammatory skin disorders. Optimized KLK inhibitors may have increased efficacy as therapeutics and warrant further investigation.
Controversies in diagnosis: contemporary debates in the diagnostic safety literature
Authors: Bergl Paul A. , Wijesekera Thilan P. , Nassery Najlla , Cosby Karen S. 
Published: May 2019

Abstract
Since the 2015 publication of the National Academy of Medicine’s (NAM) Improving Diagnosis in Health Care (Improving Diagnosis in Health Care. In: Balogh EP, Miller BT, Ball JR, editors. Improving Diagnosis in Health Care. Washington (DC): National Academies Press, 2015.), literature in diagnostic safety has grown rapidly. This update was presented at the annual international meeting of the Society to Improve Diagnosis in Medicine (SIDM). We focused our literature search on articles published between 2016 and 2018 using keywords in Pubmed and the Agency for Healthcare Research and Quality (AHRQ)’s Patient Safety Network’s running bibliography of diagnostic error literature (Diagnostic Errors Patient Safety Network: Agency for Healthcare Research and Quality; Available from: https://psnet.ahrq.gov/search?topic=Diagnostic-Errors&f_topicIDs=407). Three key topics emerged from our review of recent abstracts in diagnostic safety. First, definitions of diagnostic error and related concepts are evolving since the NAM’s report. Second, medical educators are grappling with new approaches to teaching clinical reasoning and diagnosis. Finally, the potential of artificial intelligence (AI) to advance diagnostic excellence is coming to fruition. Here we present contemporary debates around these three topics in a pro/con format.
Battery-Free Classroom Response System Using Piezo-Electric Buttons
Authors: Mathis Heinz , Malacarne Selina , Fleischmann Patrick 
Published: May 2019

Abstract
A completely energy autarkic design for a classroom response system is presented. Maloperation by the user is prevented with the chosen design (no unnecessary buttons and switches). Electronic classroom response systems have been around for quite a while and do exist in various forms and flavors. Most commercially available solutions, however, have several disadvantages. The new device is an easy-to-use, robust form of a clicker, which takes its energy from the click itself, due to a very low-power system using only an energy of around 15 μ J per wireless telegram transmitted from each student to the teacher’s computer. The described system serves as both, a method to check students’ progress in any field of lecturing as well as a tool that (by its development) instructs students in the field of “Energy Harvesting for Small Wireless Devices”. The system also contributes to raising awareness of the material and energy balance in today’s electronics.
Designing Thermally Actuated Bimorph as Energy Harvester
Authors: Bhuyan Satyam 
Published: May 2019

Abstract
Microelectromechanical systems (MEMS) are micrometre-size systems that are capable of transforming electrical signals to mechanical signals. In this paper, the use of MEMS devices as a method for harvesting waste heat is explored. A background for the technology and methods is discussed and a method proposed for a working device based upon a thermally heated bimorph actuated by waste radiation alone is investigated. A chopper interrupts the radiant energy inducing an oscillation in the bimorph temperature and thus creates a mechanical motion which can be taken advantage of using piezoelectric materials. Difficulties in harvesting radiant energy with this method are highlighted and suggestions for non-passive energy generation are made based on the outlined principles.
Evolution of wood cell wall nanopore size distribution in the hygroscopic range
Authors: Shi Jingbo , Avramidis Stavros 
Published: May 2019

Abstract
Owing to technical difficulties, experimental assessment of wood cell wall pore size distribution (PSD) in the hygroscopic range still remains challenging. Here, a “trial-and-error” approach was proposed to calculate such distribution through bridging experimental and simulated sorption isotherms presented by the authors in the past. Two main assumptions were made in the calculations, namely, the generation of new and the swelling of existing cell wall pores during water sorption. The nanopore size distribution of dried cell wall derived from the experimental CO2 gas sorption isotherms was used as the initial boundary condition. Predicted pore size distributions were assessed to be fairly reasonable by comparing them at 95% relative humidity with the PSD of fully saturated cell walls derived from the solute exclusion method. The predicted distribution was relatively wide with several major peaks evolving in the hygroscopic range. The present work also showed that confounded by a wide PSD that includes mostly micropores, the shape of the experimental sorption isotherms was not reliable in assessing the sorption mechanism. The simulations suggested an alternative water sorption mechanism for wood, i.e. micropore filling of cell wall nanopores.
Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase
Authors: Schlachter Caleb R. , Klapper Vincent , Radford Taylor , Chruszcz Maksymilian 
Published: May 2019

Abstract

Aspergillus fumigatus is a ubiquitous fungus that is not only a problem in agriculture, but also in healthcare. Aspergillus fumigatus drug resistance is becoming more prominent which is mainly attributed to the widespread use of fungicides in agriculture. The fungi-specific 2-methylcitrate cycle is responsible for detoxifying propionyl-CoA, a toxic metabolite produced as the fungus breaks down proteins and amino acids. The enzyme responsible for this detoxification is 2-methylcitrate synthase (mcsA) and is a potential candidate for the design of new anti-fungals. However, mcsA is very similar in structure to human citrate synthase (hCS) and catalyzes the same reaction. Therefore, both enzymes were studied in parallel to provide foundations for design of mcsA-specific inhibitors. The first crystal structures of citrate synthase from humans and 2-methylcitrate synthase from A. fumigatus are reported. The determined structures capture various conformational states of the enzymes and several inhibitors were identified and characterized. Despite a significant homology, mcsA and hCS display pronounced differences in substrate specificity and cooperativity. Considering that the active sites of the enzymes are almost identical, the differences in reactions catalyzed by enzymes are caused by residues that are in the vicinity of the active site and influence conformational changes of the enzymes.
Herrschaftsübernahme durch Multilingualismus. Die Sprachen der arabisch-islamischen Expansion nach Westen
Authors: König Daniel G. 
Published: May 2019

Zusammenfassung
Der Artikel befasst sich mit der sprachlichen Dimension der muslimischen Herrschaftsübernahme in Ägypten, Nordafrika und der Iberischen Halbinsel im 7. und 8. Jahrhundert. Teil I beschäftigt sich mit den sprachlichen Voraussetzungen der Expansion. Er stellt fest, dass die muslimischen Expansionskräfte zwar von einer arabischsprachigen Elite mit wahrscheinlich geringen Fremdsprachenkenntnissen geführt wurden, aber heterogen genug waren, um einen gewissen Grad an Vielsprachigkeit zu gewährleisten. Die Teile II bis IV beschreiben die jeweilige sprachliche Konstellation in Ägypten, im byzantinisch-berberischen Nordafrika sowie auf der Iberischen Halbinsel. Unter Berücksichtigung expliziter und impliziter Hinweise auf Multilingualismus in Form von etymologischen, papyrologischen, numismatischen, epigraphischen und historiographischen Belegen versuchen sie – soweit möglich – zu rekonstruieren, auf welche Weise die muslimischen Eroberer Sprachbarrieren zwischen dem Arabischen einerseits, dem Griechischen, Koptischen, Berberischen, Lateinischen und Romanischen andererseits überwanden. Teil V kommt zu dem Schluss, dass die Geschwindigkeit der arabisch-islamischen Expansion wie auch die erfolgreiche muslimische Herrschaftsübernahme in durchaus verschiedenen Regionen westlich der Arabischen Halbinsel auch vor dem Hintergrund eines frühmittelalterlichen mediterranen Raumes erklärt werden muss, der sich durch einen hohen Grad an Multilingualismus und regionenübergreifende sprachliche Fluidität auszeichnete.
Von Bad Homburg nach Macau. Ursprung und Entwicklung der Casinostadt
Authors: Torp Cornelius 
Published: May 2019

Zusammenfassung
Zahlreiche Städte setzen derzeit weltweit auf die Casino City als urbanes Wachstumsmodell, um städtische Entwicklung zu generieren. Anders als von der Urbanisierungsforschung angenommen, reicht der historische Stammbaum der Casinostadt nicht nur bis nach Las Vegas in der Mitte des 20. Jahrhunderts zurück, sondern weit länger bis zu den deutschen Spielbädern der 1830er Jahre. Vor dem Hintergrund des globalen Booms der Glücksspielindustrie in den letzten Jahrzehnten zeichnet der Artikel in einem ersten Schritt die im frühen 19. Jahrhundert beginnende Geschichte der Casinostadt von Bad Homburg, Wiesbaden und Baden-Baden über Monte Carlo, Las Vegas und Atlantic City bis zum heutigen Macau nach. In einem zweiten Schritt etabliert er Casino und Casinostadt als paradigmatische „Orte der Moderne“, in denen sich zentrale Züge und Entwicklungstendenzen der modernen Lebenswelt in besonderer Weise verdichten. Zu den Hauptmerkmalen wirtschaftlich erfolgreicher Casinostädte zählt, erstens, ihre territoriale Sonderlage, in der sich das ambivalente Verhältnis moderner Gesellschaften zum Glücksspiel räumlich manifestiert. Zweitens waren und sind sie durch die Ausrichtung der städtischen Regierungs- und Verwaltungspraxis an unternehmerischen Handlungslogiken und durch eine Verschiebung der Grenze zwischen öffentlichem und privatem Raum gekennzeichnet. Drittens schlugen sich transnationale Transfers und Globalisierung in Casinostädten stets in einem Nebeneinander von homogenisierender Angleichung und lokaler Divergenz nieder. Viertens waren Casino Cities und die Casinos selbst stets prominente Orte der Neuaushandlung sozialer Differenz. Schließlich stellen Casinostädte, fünftens, Konsumräume und Erlebniswelten dar, in denen allgemeine Trends der Moderne wie die „Implosion“ verschiedener Konsumtypen oder die zunehmende Bedeutung von Überwachungs- und Kontrollsystemen in besonderer Deutlichkeit hervortreten.
Antibacterial activity of cuminaldehyde on food-borne pathogens, the bioactive component of essential oil from Cuminum cyminum L. collected in Thailand
Authors: Wongkattiya Nalin , Sanguansermsri Phanchana , Fraser Ian Hamilton , Sanguansermsri Donruedee 
Published: May 2019

Abstract

Background

Cuminum cyminum L., commonly known as cumin, has been traditionally used in Thai traditional medicine and traditional food flavoring. The present study investigated the chemical composition, antimicrobial activity against all tested major food-borne pathogenic bacteria, and bioactive components of essential oil extracted from C. cyminum L. collected in Thailand.

Methods
The main components of the essential oil were investigated by gas chromatography–mass spectrometry (GC-MS) technique. Antibacterial activities against Bacillus cereus, Staphylococcus aureus, Escherichia coli, and Salmonella Typhi were investigated by disk diffusion and microdilution method. The presence of the biologically active antibacterial components was also confirmed by the thin-layer chromatography (TLC)-bioautography.

Results
The main components of the essential oil investigated by GC-MS were cuminaldehyde (27.10%), beta-pinene (25.04%) and gamma-terpinene (15.68%). The essential oil exhibited antibacterial activity against B. cereus, S. aureus, E. coli and S. Typhi. The essential oil showed the strongest antimicrobial activity against B. cereus with a comparable inhibition zone to tetracycline. TLC confirmed the presence of biologically active antibacterial component in the essential oil against all tested food-borne bacteria. It is further demonstrated that cuminaldehyde was the most active compound in TLC-bioautography which inhibited all of tested bacteria.

Conclusions
Essential oil extracted from C. cyminum L. exhibited antibacterial activity against all tested major food-borne pathogenic bacteria. Cuminaldehyde is a major bioactive component. Our results suggest that the essential oil extracted from C. cyminum L. could be applied as an alternative natural preservative to control food-borne disease and have the potential for further development of new antibacterial agents.
Micro-Inertia Effects in Material Flow
Authors: Mwasame Paul M. , Wagner Norman J. , Beris Antony N. 
Published: May 2019

Abstract
The mechanics of understanding a new application of the bracket theory of Non-Equilibrium Thermodynamics that allows for the incorporation of microstructural inertia effects within conformation tensor-based constitutive models of macroscopic material behavior is presented. Introducing inertia effects generally requires the replacement of a first order in time evolution equation for the conformation tensor by a second order one. Through the analysis of a simple damped oscillator we bring forward here the close connection to the structural dissipation brackets present in the two cases, with the weights being inverted as one transitions from the inertialess to the inertial description. Moreover, one may also describe inertial effects in material flow in certain situations through a simple modification of the first order evolution equation for the conformation tensor, which consists of adding a new non-affine term that couples the conformation and the vorticity tensors, as detailed in a recent publication (P. M. Mwasame, N. J. Wagner and A. N. Beris, Phys. Fluids, 30 (2018), 030704). As shown there, when applied to the low particle Reynolds flow of dilute emulsions, this reduced inertial flow model provides predictions consistent with literature-available microscopically based asymptotic results.
Clinical evaluation of point-of-care testing for wide-range C-reactive protein (wr-CRP) in neonates with suspected sepsis
Authors: Billetop Amiel , Grant Kerry , Beasmore Jennifer , Mills Francesca , Odd David , Heep Axel 
Published: May 2019

AbstractBackgroundThe aim of this study was to validate a point-of-care C-reactive protein (CRP) test (QuikRead, wide-range [wr] CRP) against standard laboratory testing in neonates with suspected sepsis.MethodsThis was a single-centre prospective cohort study of neonates (n = 91). The main outcome measure was the paired evaluation of the wr-CRP point-of-care test and automated laboratory CRP tests in neonates with suspected sepsis.ResultsThere were 126 measured CRP-sample pairs. The mean difference between the laboratory CRP and the wr-CRP point-of-care test values was 0.19 (95% confidence interval [CI]:‒1.0–0.65). Pearson’s correlation coefficient was 0.94. The area under the receiver operating characteristic (ROC) curve was 0.99 (95% CI: 0.98–1.00). At a QuikRead CRP cut-off of ≥6.2, the sensitivity and specificity were 77% and 100%, respectively.ConclusionsPoint-of-care wr-CRP testing can be used as a screening test in neonates with suspected sepsis. Rapid bed-side diagnostics and minimal blood volume requirements present an attractive alternative to common laboratory CRP testing.
Crystal structure of ethyl 2,2-difluoro-2-(7-methoxy-2-oxo-2H-chromen-3-yl)acetate, C14H12F2O5
Authors: He Linfeng , Wang An-Jun 
Published: May 2019

Abstract
C14H12F2O5, monoclinic, P21/n (no. 14), a = 6.8723(2) Å, b = 27.0231(7) Å, c = 7.3669(2) Å, β = 109.235(3)°, Z = 4, V = 1291.75(7) Å3, R
gt(F) = 0.0484, wR
ref(F
2) = 0.1335, T = 100 K.
The crystal structure of poly[(μ5-2-((5-bromo-3-formyl-2-hydroxybenzylidene)amino)benzenesulfonato-κ6
O:O:O,O′:O′:O′′)sodium(I)], C13H9O4NSBrNa
Authors: Tai Xi-Shi , Wang Li-Hua 
Published: May 2019

Abstract
C13H9O4NSBrNa, monoclinic, P21/c (no. 14), a = 26.1300(15) Å, b = 6.1547(4) Å, c = 8.3908(5) Å, β = 91.760(5)°, V = 1348.79(14) Å3, Z = 4, R
gt(F) = 0.0402, wR
ref(F
2) = 0.0866, T = 100 K.
Halogen and hydrogen bonding in the layered crystal structure of 2-iodoanilinium triiodide, C6H7I4N
Authors: Reiss Guido J. 
Published: May 2019

Abstract
C6H7I4N, monoclinic, P21/m (no. 11), a = 9.2818(2) Å, b = 6.55289(16) Å, c = 11.0561(3) Å, β = 114.051(3)°, V = 614.08(3) Å3, Z = 2, R
gt(F) = 0.0180, wR
ref(F
2) = 0.0367, T = 109(2) K.
The crystal structure of bis(acetato-κ1
O)-bis(N′-hydroxypyrimidine-2-carboximidamide-κ2
N,N′)manganese(II) — methanol (1/2), C14H18MnN8O6, 2(CH3OH)′
Authors: Yin Xiu-Ju , Zhu Long-Guan 
Published: May 2019

Abstract
C16H26MnN8O8, monoclinic, C2/c (no. 15), a = 15.3188(9) Å, b = 10.9014(7) Å, c = 14.3601(9) Å, β = 90.516(5)°, Z = 4, V = 2398.0(3) Å3, R
gt(F) = 0.0377, wR
ref(F
2) = 0.0942, T = 293(2) K.
Crystal structure of 2-(prop-2-yn-1-yloxy)-1-naphthaldehyde, C14H10O2
Authors: Aljohani Ghadah , Lentz Dieter , Said Musa A. , Alraqa Shaya Y. , Ali Adeeb A. , Basar Norazah 
Published: May 2019

Abstract
C14H10O2, triclinic, P1̄ (no. 2), a = 7.498(3) Å, b = 7.973(3) Å, c = 9.660(4) Å, α = 67.211(13)°, β = 84.489(14)°, γ = 72.224(14)°, V = 506.8(4) Å3, Z = 2, Rgt(F) = 0.0394, wR
ref(F
2) = 0.1135, T = 100(2) K.
Crystal structure and photochromic properties of 1-(2-methyl-5-phenyl-3-thienyl)-2-{2-methyl-5-[4-(9-fluorenone hydrazone)-phenyl]-3-thienyl}perfluorocyclopentene, C41H26F6N2S2
Authors: Xu Dongming , Zheng Chunhong , Pu Shouzhi 
Published: May 2019

Abstract
C41H26F6N2S2, triclinic, P1̄ (no. 2), a = 11.7525(12) Å, b = 12.2430(12) Å, c = 13.4210(13) Å, α = 84.914(1)°, β = 66.860(1)°, γ = 82.543(1)°, V = 1759.2(3) Å3, Z = 2, R
gt(F) = 0.0459, wR
ref(F
2) = 0.1268, T = 296(2) K.
Crystal structure of 3,5-bis(trifluoromethyl)benzyl (Z)-N′-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate, C30H33F6N3S
Authors: Al-Wahaibi Lamya H. , Al-Shaalan Nora H. , Ghabbour Hazem A. , Tiekink Edward R.T. , El-Emam Ali A. 
Published: May 2019

Abstract
C30H33F6N3S, triclinic, P1̄ (no. 2), a = 9.3012(5) Å, b = 10.2734(5) Å, c = 15.1850(8) Å, α = 81.982(2)°, β = 78.696(2)°, γ = 83.882(2)°, V = 1404.25(13) Å3, Z = 2, R
gt(F) = 0.0779, wR
ref(F
2) = 0.2499, T = 293(2) K.
Effect of molecular weight of polyvinylpyrrolidone on the skin irritation potential and properties of body wash cosmetics in the coacervate form
Authors: Bujak Tomasz , Wasilewski Tomasz , Nizioł-Łukaszewska Zofia 
Published: May 2019

AbstractBody wash cosmetics are among the most common groups of cosmetics used by consumers. Faced with strong competition in the marketplace, cosmetic manufacturers search for innovative solutions both in terms of product composition and form. An example of an innovative technology which can be used in the production of body wash cosmetics is the process of coacervation which yields a concentrated body wash product. Another important aspect which needs to be considered in the formulation of body wash cosmetics is their safety of use. It is crucial to ensure that such cosmetic products do not induce skin irritations. At present, the most widespread method of reducing the skin irritation potential of cosmetic products is the use of surfactant mixtures. The study is an attempt to evaluate the effect of using polyvinylpyrrolidone in the formulations of model body wash cosmetics in the coacervate form on the skin irritation potential and basic quality determinants of body wash products. Polyvinylpyrrolidone was found to contribute to a significant reduction in the irritant effect, and the skin irritation potential decreased in proportion to increasing molecular mass of the polymer. The application of polyvinylpyrrolidone with the different molecular weight also has an impact on improving the foaming properties of model body wash cosmetics and the stability of foam they produce.
Theoretical and experimental study of high-pressure synthesized B20-type compounds Mn1−

x
(Co,Rh)
x
Ge
Authors: Chtchelkatchev Nikolay M. , Magnitskaya Maria V. , Sidorov Vladimir A. , Fomicheva Ludmila N. , Petrova Alla E. , Tsvyashchenko Anatoly V. 
Published: May 2019

Abstract
The search and exploration of new materials not found in nature is one of modern trends in pure and applied chemistry. In the present work, we report on experimental and ab initio density-functional study of the high-pressure-synthesized series of compounds Mn1−

x
(Co,Rh)
x
Ge. These high-pressure phases remain metastable at normal conditions, therewith they preserve their inherent noncentrosymmetric B20-type structure and chiral magnetism. Of particular interest in these two isovalent systems is the comparative analysis of the effect of 3d (Co) and 4d (Rh) substitution for Mn, since the 3d orbitals are characterized by higher localization and electron interaction than the 4d orbitals. The behavior of Mn1−

x
(Co,Rh)
x
Ge systems is traced as the concentration changes in the range 0 ≤ x ≤ 1. We applied a sensitive experimental and theoretical technique which allowed to refine the shape of the temperature dependencies of magnetic susceptibility χ(T) and thereby provide a new and detailed magnetic phase diagram of Mn1−

x
Co
x
Ge. It is shown that both systems exhibit a helical magnetic ordering that very strongly depends on the composition x. However, the phase diagram of Mn1−

x
Co
x
Ge differs from that of Mn1−

x
Rh
x
Ge in that it is characterized by coexistence of two helices in particular regions of concentrations and temperatures.