bluuebunny/crossref_metadata_2025 huggingface dataset:
Performance of Pediatric Mortality Prediction Scores for PICU Mortality and 90-Day Mortality*
Authors: Jacobs An , Flechet Marine , Vanhorebeek Ilse , Verstraete Sören , Ingels Catherine , Casaer Michael P. , Soto-Campos Gerardo , Verbruggen Sascha C. , Joosten Koen F. , Güiza Fabian , Van den Berghe Greet
Published: October 2018

Objectives:

The use of mortality prediction scores in clinical trials in the PICU is essential for comparing patient groups. Because of the decline in PICU mortality over the last decades, leading to a shift toward later deaths, recent trials use 90-day mortality as primary outcome for estimating mortality and survival more accurately. This study assessed and compared the performance of two frequently used PICU mortality prediction scores for prediction of PICU and 90-day mortality.

Design:

This secondary analysis of the randomized controlled Early versus Late Parenteral Nutrition in the Pediatric Intensive Care Unit trial compared the discrimination (area under the receiver operating characteristic curve) and calibration of the Pediatric Index of Mortality 3 and the Pediatric Risk of Mortality III scores for prediction of PICU and 90-day mortality.

Setting:

Three participating PICUs within academic hospitals in Belgium, the Netherlands, and Canada.

Patients:

One-thousand four-hundred twenty-eight critically ill patients 0–17 years old.

Interventions:

None.

Measurements and Main Results:

Although Pediatric Index of Mortality 3 only includes information available at the time of PICU admission, thus before any intervention in the PICU, it showed good discrimination (area under the receiver operating characteristic curve, 0.894; 95% CI, 0.892–0.896) and good calibration (no deviation from the diagonal, p = 0.58) for PICU mortality. Pediatric Risk of Mortality III, which involves the worst values for the evaluated variables during the first 24 hours of PICU stay, was statistically more discriminant (area under the receiver operating characteristic curve, 0.920; 95% CI, 0.918–0.921; p = 0.04) but poor in calibration (significant deviation from the diagonal; p = 0.04). Pediatric Index of Mortality 3 and Pediatric Risk of Mortality III discriminated equally well between 90-day mortality and survival (area under the receiver operating characteristic curve, 0.867; 95% CI, 0.866–0.869 and area under the receiver operating characteristic curve, 0.882; 95% CI, 0.880–0.884, respectively, p = 0.77), but Pediatric Risk of Mortality III was not well calibrated (p = 0.04), unlike Pediatric Index of Mortality 3 (p = 0.34).

Conclusions:

Pediatric Index of Mortality 3 performed better in calibration for predicting PICU and 90-day mortality than Pediatric Risk of Mortality III and is not influenced by intervention or PICU quality of care. Therefore, Pediatric Index of Mortality 3 seems a better choice for use in clinical trials with 90-day mortality as primary outcome.
18F-FDG PET/CT of Internal Mammary Lymph Node Hepatocellular Carcinoma Metastases
Authors: Senthil Raja , Ramesh H , Visakh R. Arun , Pratap Thara , Mahadevan Pushpa
Published: October 2018

Hepatocellular carcinoma usually metastasizes to regional abdominal lymph nodes. Distant lymph nodal metastases are relatively rare with most common extra abdominal sites being mediastinum and juxtaphrenic regions. Metastasis to internal mammary lymph nodes is extremely rare, and we present a case of hepatocellular carcinoma with histopathologically proven internal mammary lymph nodal metastasis in the absence of regional abdominal lymph nodal metastases.
A Comparative Study of Single and Dual Perfusion During End-ischemic Subnormothermic Liver Machine Preservation
Authors: Brüggenwirth Isabel M.A. , Moore Carolina , Mahboub Paria , Thijssen Max F. , E Xiaofei , Leuvenink Henri G.D. , Mandrekar Pranoti , Wang Xiaofei , Kowalik Timothy F. , Porte Robert J. , Martins Paulo N.
Published: October 2018

Background

It remains controversial if arterial perfusion in addition to portal vein perfusion during machine preservation improves liver graft quality. Comparative studies using both techniques are lacking. We studied the impact of using single or dual machine perfusion of donation after circulatory death rat livers. In addition, we analyzed the effect of pulsatile versus continuous arterial flow.

Methods

Donation after circulatory death rat livers (n = 18) were preserved by 6 hours cold storage, followed by 1 hour subnormothermic machine perfusion (20°C, pressure of 40/5 mm Hg) and 2 hours ex vivo warm reperfusion (37°C, pressure of 80/11 mm Hg, 9% whole blood). Machine preservation was either through single portal vein perfusion (SP), dual pulsatile (DPP), or dual continuous perfusion (DCP) of the portal vein and hepatic artery. Hydrodynamics, liver function tests, histopathology, and expression of endothelial specific genes were assessed during 2 hours warm reperfusion.

Results

At the end of reperfusion, arterial flow in DPP livers tended to be higher compared to DCP and SP grafts. However, this difference was not significant nor was better flow associated with better outcome. No differences in bile production or alanine aminotransferase levels were observed. SP livers had significantly lower lactate compared to DCP, but not DPP livers. Levels of Caspase-3 and tumor necrosis factor-α were similar between the groups. Expression of endothelial genes Krüppel-like-factor 2 and endothelial nitric oxide synthase tended to be higher in dual perfused livers, but no histological evidence of better preservation of the biliary endothelium or vasculature of the hepatic artery was observed.

Conclusions

This study shows comparable outcomes after using a dual or single perfusion approach during end-ischemic subnormothermic liver machine preservation.
Mangrove blue carbon strategies for climate change mitigation are most effective at the national scale
Authors: Taillardat Pierre , Friess Daniel A. , Lupascu Massimo
Published: October 2018

Carbon fixed by vegetated coastal ecosystems (blue carbon) can mitigate anthropogenic CO
2
emissions, though its effectiveness differs with the spatial scale of interest. A literature review compiling carbon sequestration rates within key ecosystems confirms that blue carbon ecosystems are the most efficient natural carbon sinks at the plot scale, though some overlooked biogeochemical processes may lead to overestimation. Moreover, the limited spatial extent of coastal habitats minimizes their potential at the global scale, only buffering 0.42% of the global fossil fuel carbon emissions in 2014. Still, blue carbon plays a role for countries with moderate fossil fuel emissions and extensive coastlines. In 2014, mangroves mitigated greater than 1% of national fossil fuel emissions for countries such as Bangladesh, Colombia and Nigeria. Considering that the Paris Agreement is based on nationally determined contributions, we propose that mangrove blue carbon may contribute to climate change mitigation at this scale in some instances alongside other blue carbon ecosystems.
Molecular dissection of nuclear paraspeckles: towards understanding the emerging world of the RNP milieu
Authors: Nakagawa Shinichi , Yamazaki Tomohiro , Hirose Tetsuro
Published: October 2018

Paraspeckles are nuclear bodies built on an architectural long noncoding RNA, NEAT1, and a series of studies have revealed their molecular components, fine internal structures and cellular and physiological functions. Emerging lines of evidence suggest that paraspeckle formation is elicited by phase separation of associating RNA-binding proteins containing intrinsically disordered regions, which induce ordered arrangement of paraspeckle components along NEAT1. In this review, we will summarize the history of paraspeckle research over the last couple of decades, especially focusing on the function and structure of the nuclear bodies. We also discuss the future directions of research on long noncoding RNAs that form ‘RNP milieux’, large and flexible phase-separated ribonucleoprotein complexes.
Evaluating prose style transfer with the Bible
Authors: Carlson Keith , Riddell Allen , Rockmore Daniel
Published: October 2018

In the prose style transfer task a system, provided with text input and a target prose style, produces output which preserves the meaning of the input text but alters the style. These systems require parallel data for evaluation of results and usually make use of parallel data for training. Currently, there are few publicly available corpora for this task. In this work, we identify a high-quality source of aligned, stylistically distinct text in different versions of the Bible. We provide a standardized split, into training, development and testing data, of the public domain versions in our corpus. This corpus is highly parallel since many Bible versions are included. Sentences are aligned due to the presence of chapter and verse numbers within all versions of the text. In addition to the corpus, we present the results, as measured by the BLEU and PINC metrics, of several models trained on our data which can serve as baselines for future research. While we present these data as a style transfer corpus, we believe that it is of unmatched quality and may be useful for other natural language tasks as well.
Limb bone scaling in hopping macropods and quadrupedal artiodactyls
Authors: Doube Michael , Felder Alessandro A. , Chua Melissa Y. , Lodhia Kalyani , Kłosowski Michał M. , Hutchinson John R. , Shefelbine Sandra J.
Published: October 2018

Bone adaptation is modulated by the timing, direction, rate and magnitude of mechanical loads. To investigate whether frequent slow, or infrequent fast, gaits could dominate bone adaptation to load, we compared scaling of the limb bones from two mammalian herbivore clades that use radically different high-speed gaits, bipedal hopping (suborder Macropodiformes; kangaroos and kin) and quadrupedal galloping (order Artiodactyla; goats, deer and kin). Forelimb and hindlimb bones were collected from 20 artiodactyl and 15 macropod species (body massM1.05–1536 kg) and scanned in computed tomography or X-ray microtomography. Second moment of area (Imax) and bone length (l) were measured. Scaling relations (y=axb) were calculated forlversusMfor each bone and forImaxversusMandImaxversuslfor every 5% of length.ImaxversusMscaling relationships were broadly similar between clades despite the macropod forelimb being nearly unloaded, and the hindlimb highly loaded, during bipedal hopping.ImaxversuslandlversusMscaling were related to locomotor and behavioural specializations. Low-intensity loads may be sufficient to maintain bone mass across a wide range of species. Occasional high-intensity gaits might not break through the load sensitivity saturation engendered by frequent low-intensity gaits.
Sand casting safety assessment for foundry enterprises: fault tree analysis, Heinrich accident triangle, HAZOP–LOPA, bow tie model
Authors: Xu Qingwei , Xu Kaili , Yao Xiwen , Zhang Jinjia , Wang Ben
Published: October 2018

Sand casting operations, though commonplace, pose a significant threat of explosion accidents. This paper presents a novel sand casting safety assessment technique based on fault tree analysis, Heinrich accident triangle, hazard and operability–layer of protection analysis (HAZOP–LOPA) and bow tie model components. Minimal cut sets and minimal path sets are first determined based on fault tree analysis, then the frequency of sand casting explosion accidents is calculated based on the Heinrich accident triangle. Third, the risk level of venting quality can be reduced by adopting HAZOP–LOPA; the residual risk level of venting quality remains excessive even after adopting two independent protective layers. The bow tie model is then adopted to determine the causes and consequences of venting quality. Five preventative measures are imposed to enhance the venting quality of foundry sand accompanied by 16 mitigative safety measures. Our results indicate that the risk attributable to low foundry sand venting quality can be minimized via bow tie analysis.
Experiment and simulation study of the effect of ethanol and compound additives on the urea-based selective non-catalytic reduction process under moderate temperature conditions
Authors: Wu Bang , Pu Ge , Du Jiantai
Published: October 2018

An experiment and simulation study of the effect of using liquid additives on the selective non-catalytic reduction (SNCR) process is presented, providing a novel way for plants reducing NO
X
emissions. An experimental study is conducted in an entrained flow reactor, and CHEMKIN is applied for simulation study. Ethanol additive can effectively shift the temperature window of the NO
X
OUT process to a lower range and the NO
X
OUT efficiency ranges from 29 to 56% at 700–800°C. Furthermore, ethanol additive has a significant inhibitory effect on ammonia slip. Na
2
SO
4
and C
2
H
5
OH can be combined into a compound additive, which has a synergistic effect on NO reduction. The addition of methanol can greatly promote denitrification efficiency from 650°C to 725°C, indicating the potential of compound additives in NO reduction. The HNCO + OH = H
2
O + NCO pathway is also proven to be enhanced for ethanol decomposition, thereby providing OH•, which is active in NO reduction. Finally, the reaction routes for ethanol on the urea-based SNCR process at the proper temperature are proposed.
Opinion formation on dynamic networks: identifying conditions for the emergence of partisan echo chambers
Authors: Evans Tucker , Fu Feng
Published: October 2018

Modern political interaction is characterized by strong partisanship and a lack of interest in information sharing and agreement across party lines. It remains largely unclear how such partisan echo chambers arise and how they coevolve with opinion formation. Here, we explore the emergence of these structures through the lens of coevolutionary games. In our model, the payoff of an individual is determined jointly by the magnitude of their opinion, their degree of conformity with their social neighbours and the benefit of having social connections. Each individual can simultaneously adjust their opinion and the weights of their social connections. We present and validate the conditions for the emergence of partisan echo chambers, characterizing the transition from cohesive communities with a consensus to divisive networks with splitting opinions. Moreover, we apply our model to voting records of the US House of Representatives over a timespan of decades to understand the influence of underlying psychological and social factors on increasing partisanship in recent years. Our work helps elucidate how the division of today has come to be and how cohesion and unity could otherwise be attained on a variety of political and social issues.
A novel
in situ
stress measurement method based on acoustic emission Kaiser effect: a theoretical and experimental study
Authors: Bai Xin , Zhang Dong-ming , Wang Hao , Li Shu-jian , Rao Zi
Published: October 2018

Measurement of
in situ
stress is critical to understand the deformation and destruction of the underground space surrounding rock, and dynamic disaster of the coal mine. At present, with the increasing depth of mining,
in situ
stress parameters are more and more important for coal mine. In this paper, a novel method for
in situ
stress measurement with Kaiser effect was studied and applied in the Baijiao coal mine. First, we presented a comprehensive analysis method for the identification of Kaiser effect point. Then, a calculation method for
in situ
stress measurement based on the Kaiser effect on acoustic emissions was suggested. After that, the
in situ
stress test of Baijiao coal mine is taken as the research object, an experiment using acoustic emissions monitoring during uniaxial compression testing was performed to investigate the mechanical properties and acoustic emissions characteristics. Finally,
in situ
stress of the study area was calculated using the novel calculation method above and calculation results were verified using stress relief method and hydraulic fracturing method. The results showed that the calculation results obtained using the proposed method were valid and credible. Therefore, the calculation method for
in situ
stress measurement and the proposed comprehensive analysis method using the Kaiser point could be applied for
in situ
stress testing using the Kaiser effect method.
Nonlinear flexure coupling elements for precision control of multibody systems
Authors: Bailey N. Y. , Lusty C. , Keogh P. S.
Published: October 2018

Conventional multibody systems used in robotics and automated machinery contain bearing components that exhibit complex and uncertain tribological characteristics. These limit fundamentally the precision of the automated motion and also cause wear. Replacing traditional bearing joints with flexure couplings eliminates these tribological effects, together with wear, reducing necessary system maintenance and offering a potential for increased motion precision. A flexure-coupled multibody system is considered and a novel general solution technique is presented. Derivation of a large deflection flexure coupling model is provided and subsequently validated using an experimental facility. A focused study of a unique double-flexure-coupling rigid body system is given; the formulated nonlinear mathematical model can be used for feedforward control. Equivalent control is also applied to a corresponding system with traditional bearing joints. The feasibility of replacing bearing joints by flexure couplings is demonstrated in terms of accurate large displacement control and reduction of high-frequency disturbances.
Seasonally sympatric but allochronic: differential expression of hypothalamic genes in a songbird during gonadal development
Authors: Bauer Carolyn M. , Fudickar Adam M. , Anderson-Buckingham Skylar , Abolins-Abols Mikus , Atwell Jonathan W. , Ketterson Ellen D. , Greives Timothy J.
Published: October 2018

Allochrony, the mismatch of reproductive schedules, is one mechanism that can mediate sympatric speciation and diversification. In songbirds, the transition into breeding condition and gonadal growth is regulated by the hypothalamic–pituitary–gonadal (HPG) axis at multiple levels. We investigated whether the difference in reproductive timing between two seasonally sympatric subspecies of dark-eyed juncos (
Junco hyemalis
) was related to gene expression along the HPG axis. During the sympatric pre-breeding stage, we measured hypothalamic and testicular mRNA expression of candidate genes via qPCR in captive male juncos. For hypothalamic mRNA, we found our earlier breeding subspecies had increased expression of gonadotropin-releasing hormone (
GnRH
) and decreased expression of androgen receptor, oestrogen receptor alpha and mineralocorticoid receptor (
MR
). Subspecies did not differ in expression of hypothalamic gonadotropin-inhibitory hormone (
GnIH
) and glucocorticoid receptor (
GR
). While our earlier breeding subspecies had higher mRNA expression of testicular
GR
, subspecies did not differ in testicular luteinizing hormone receptor, follicle-stimulating hormone receptor or
MR
mRNA expression levels. Our findings indicate increased GnRH production and decreased hypothalamic sensitivity to sex steroid negative feedback as factors promoting differences in the timing of gonadal recrudescence between recently diverged populations. Differential gene expression along the HPG axis may facilitate species diversification under seasonal sympatry.
The effect of presentation level on spectrotemporal modulation detection
Authors: Magits Sara , Moncada-Torres Arturo , Van Deun Lieselot , Wouters Jan , van Wieringen Astrid , Francart Tom
Published: October 2018

The understanding of speech in noise relies (at least partially) on spectrotemporal modulation sensitivity. This sensitivity can be measured by spectral ripple tests, which can be administered at different presentation levels. However, it is not known how presentation level affects spectrotemporal modulation thresholds. In this work, we present behavioral data for normal-hearing adults which show that at higher ripple densities (2 and 4 ripples/oct), increasing presentation level led to worse discrimination thresholds. Results of a computational model suggested that the higher thresholds could be explained by a worsening of the spectrotemporal representation in the auditory nerve due to broadening of cochlear filters and neural activity saturation. Our results demonstrate the importance of taking presentation level into account when administering spectrotemporal modulation detection tests.
Motor primitives in space and time via targeted gain modulation in cortical networks
Authors: Stroud Jake P. , Porter Mason A. , Hennequin Guillaume , Vogels Tim P.
Published: October 2018

Motor cortex (M1) exhibits a rich repertoire of activities to support the generation of complex movements. Although recent neuronal-network models capture many qualitative aspects of M1 dynamics, they can generate only a few distinct movements. Additionally, it is unclear how M1 efficiently controls movements over a wide range of shapes and speeds. We demonstrate that simple modulation of neuronal input–output gains in recurrent neuronal-network models with fixed architecture can dramatically reorganize neuronal activity and thus downstream muscle outputs. Consistent with the observation of diffuse neuromodulatory projections to M1, we show that a relatively small number of modulatory control units provide sufficient flexibility to adjust high-dimensional network activity using a simple reward-based learning rule. Furthermore, it is possible to assemble novel movements from previously learned primitives, and one can separately change movement speed while preserving movement shape. Our results provide a new perspective on the role of modulatory systems in controlling recurrent cortical activity.
PathMe: Merging and exploring mechanistic pathway knowledge
Authors: Domingo-Fernández Daniel , Mubeen Sarah , Marín-Llaó Josep , Hoyt Charles Tapley , Hofmann-Apitius Martin
Published: October 2018

Background

The complexity of representing biological systems is compounded by an ever-expanding body of knowledge emerging from multi-omics experiments. A number of pathway databases have facilitated pathway-centric approaches that assist in the interpretation of molecular signatures yielded by these experiments. However, the lack of interoperability between pathway databases has hindered the ability to harmonize these resources and to exploit their consolidated knowledge. Such a unification of pathway knowledge is imperative in enhancing the comprehension and modeling of biological abstractions.

Results

Here, we present PathMe, a Python package that transforms pathway knowledge from three major pathway databases into a unified abstraction using Biological Expression Language as the pivotal, integrative schema. PathMe is complemented by a novel web application (freely available at https://pathme.scai.fraunhofer.de/) which allows users to comprehensively explore pathway crosstalks and compare areas of consensus and discrepancies.

Conclusions

This work has harmonized three major pathway databases and transformed them into a unified schema in order to gain a holistic picture of pathway knowledge. We demonstrate the utility of the PathMe framework in: i) integrating pathway landscapes at the database level, ii) comparing the degree of consensus at the pathway level, and iii) exploring pathway crosstalk and investigating consensus at the molecular level.
Independent domestication events in the blue-cheese fungusPenicillium roqueforti
Authors: Dumas Emilie , Feurtey Alice , Rodríguez de la Vega Ricardo C , Prieur Stéphanie Le , Snirc Alodie , Coton Monika , Thierry Anne , Coton Emmanuel , Piver Mélanie Le , Roueyre Daniel , Ropars Jeanne , Branca Antoine , Giraud Tatiana
Published: October 2018

Domestication provides an excellent framework for studying adaptive divergence. Using population genomics and phenotypic assays, we reconstructed the domestication history of the blue cheese moldPenicillium roqueforti.We showed that this fungus was domesticated twice independently. The population used in Roquefort originated from an old domestication event associated with weak bottlenecks and exhibited traits beneficial for pre-industrial cheese production (slower growth in cheese and greater spore production on bread, the traditional multiplication medium). The other cheese population originated more recently from the selection of a single clonal lineage, was associated to all types of blue cheese worldwide but Roquefort, and displayed phenotypes more suited for industrial cheese production (high lipolytic activity, efficient cheese cavity colonization ability and salt tolerance). We detected genomic regions affected by recent positive selection and putative horizontal gene transfers. This study sheds light on the processes of rapid adaptation and raises questions about genetic resource conservation.
Building Key Populations HIV Cascades in Data-Scarce Environments: Towards a participatory stakeholder methodology for cascades construction, adoption, and utilization
Authors: Lane Tim , Grasso Mike , Scheibe Andrew , Liu Grace , Marr Alexander , Murangandi Pelagia , Aynalem Getahun , Slabbert Mariette , Malaka Lebowa , Isdahl Zachary , Osmand Thomas , Nadol Patrick
Published: October 2018

Introduction

Recent HIV key populations (KP) surveillance studies in South Africa, including female sex workers (FSW) and men who have sex with men (MSM), demonstrate the disproportionate burden of HIV they bear compared to the general population. The national response for KP has lagged due to relatively scarce KP data focused narrowly on urban areas. We adopted a participatory data triangulation approach with stakeholders to overcome the challenges of KP program planning in KP data-scarce districts. Here we describe our methodology for achieving consensus on population size estimates (PSE) and treatment cascade indicator estimates derived from FSW and MSM surveillance data and applied across the country.

Methods

The South African National AIDS Council (SANAC) convened the group; technical advisors from the University of California San Francisco (UCSF) facilitated; and stakeholders from government, non-government, academic, and KP-led advocacy organizations involved in program implementation and research provided input through three in-person meetings covering four phases of work: surveillance data analysis; cascades data extraction; presentation for feedback; and data extrapolation.

Results

Technical advisors presented eight cascades (three FSW, five MSM) to stakeholders, recommending data-informed extrapolation factors for each population. Stakeholders adopted recommendations by consensus with few adjustments. FSW cascades displayed high awareness of HIV status and steep breakpoints towards ART uptake; MSM cascades displayed less HIV status awareness, but relatively good ART uptake, with metropolitan areas displaying better uptake than rural districts.

Conclusion

The participatory process enabled KP stakeholders to vet disparate data sources against programmatic experience and recommend consistency in cascades data; participatory triangulation of additional surveillance and program data will follow. The considerable time and resource investments in this process had downstream benefits, including consistency in sub-national HIV implementation plans. We recommend this consensus-based approach as a transparent, consistent, and sound methodology for cascades construction in KP data-scarce environments.
Nuclear export in somatic cyst cells controls cyst cell-germline coordination and germline differentiation in theDrosophilatestis
Authors: Papagiannouli Fani , Fuller Margaret T. , Lohmann Ingrid
Published: October 2018

Nucleocytoplasmic communication is crucial for proper cell function and coordination of intrinsic cues with signaling responses emanating from the neighboring cells and the local tissue microenvironment. In theDrosophilamale germline system, germ cells proliferate and progressively differentiate enclosed in supportive somatic cyst cells, forming a small cyst, the functional unit of differentiation. Here we show that the peripheral nucleoporins Nup62, Nup214 and Nup88, and the exportin Emb are critically required in cyst cells to maintain cyst cell survival and germline encapsulation in order to protect cyst cell-germline communication and promote germ cell differentiation. Knockdown ofnup62, emb, nup214ornup88in cyst cells leads to cell-autonomous defects in mRNA export, and cell non-autonomous overproliferation of early germ cells in the absence of cyst cell-derived differentiation signals. Suppression of apoptosis can reverse cyst cell elimination and partially restored those defects. Interestingly, overexpression of theDrosophilaProfilin genechickadeecan rescue cyst cell survival and restore germline encapsulation and differentiation, by counteracting Ntf-2 mediated export, suggesting that the function of Profilin in cyst cells is linked to nuclear export.
Different cationic forms of (–)-cytisine in the crystal structures of its simple inorganic salts
Authors: Owczarzak Agata , Przybył Anna K. , Kubicki Maciej
Published: October 2018

The crystal structures of 13 simple salts of cytisine, an alkaloid isolated from the seeds of Laburnum anagyroides, have been determined, namely cytisinium (6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium) bromide, C11H15N2O+·Br−, cytisinium iodide, C11H15N2O+·I−, cytisinium perchlorate, C11H15N2O+·ClO4
−, cytisinium iodide triiodide, C11H15N2O+·I−·I3
−, cytisinium chloride monohydrate, C11H15N2O+·Cl−·H2O, cytisinium iodide monohydrate, C11H15N2O+·I−·H2O, cytisinium nitrate monohydrate, C11H15N2O+·NO3
−·H2O, hydrogen dicytisinium tribromide, C22H31N4O2
3+·3Br−, hydrogen dicytisinium triiodide, C22H31N4O2
3+·3I−, hydrogen dicytisinium triiodide diiodide, C22H31N4O2
3+·I3
−·2I−, hydrogen dicytisinium bis(triiodide) iodide, C22H31N4O2
3+·2I3
−·I−, cytisinediium (6-oxidaniumylidene-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium) bis(perchlorate), C11H16N2O2+·2ClO4
−, and cytisinediium dichloride trihydrate, C11H16N2O2+·2Cl−·3H2O. Cytisine has two potential protonation sites, i.e. the N atom of the piperidine ring and the carbonyl O atom of the pyridone ring. Three forms of the cytisinium cation were identified, namely the monocation, which is always protonated at the N atom, the dication, which utilizes both protonation sites, and the third form, which contains two cytisine moieties connected by very short and linear O...H...O hydrogen bonds, with an O...O distance of approximately 2.4 Å. This third form may therefore be regarded as a 3+ species, or sesqui-cation, and is observed solely in the salts with bromide, iodide or triiodide (heavier halogen) anions. The cation is quite rigid and all 19 cytisinium fragments in the studied series have very similar conformations. The crystal structures are determined mainly by Coulombic interactions and hydrogen bonds, and the latter form is determined by different networks. Additionally, some anion–π and lone-pair...π secondary interactions are identified in almost all of the crystal structures. Hirshfeld surface analysis generally confirms the role of different interactions in the determination of the crystal architecture.
The solid-state conformation of the topical antifungal agent O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
Authors: Ho Douglas M. , Zdilla Michael J.
Published: October 2018

Tolnaftate, a classic antifungal compound, has been found to crystallize from 1:1 (v/v) acetone–water as large flat colorless needles in the centrosymmetric monoclinic space group P21/c. These crystals contain a 50:50 mixture of the (+ap,−sp,+ac,−ac) and (−ap,+sp,−ac,+ac) conformers. The bond lengths in the central CNOS unit are 1.3444 (19), 1.3556 (18) and 1.6567 (15) Å for C—N, C—O and C—S, respectively, and the CNOS and C3N moieties are flat and nearly coplanar with each other, consistent with the C—N bond possessing partial double-bond character. Tolnaftate and the four most closely related N,N-disubstituted thiocarbamates in the Cambridge Structural Database (CSD) all exist as E-conformational isomers in the solid state. Among these five compounds, tolnaftate is the only one in which the N-tolyl moiety is positioned trans to the S atom, i.e. the N-aryl substituent in each of the other compounds is positioned cis to their respective S atom. Notably, and more importantly, our experimental X-ray structure is unlike all prior theoretical models available for tolnaftate. The implication, either directly or indirectly, is that some of those theoretical models used in earlier studies to explain the spectroscopic properties of tolnaftate and to suggest which protein–ligand interactions are responsible for the binding of tolnaftate to squalene epoxidase are either inappropriate or structurally unreasonable, i.e. the results and conclusions from those prior studies are in need of critical reassessment.
Multifunctional arylsulfonamide derivatives with 5-HT6/5-HT7 receptor antagonistic activity: a structural study
Authors: Kalinowska-Tłuścik Justyna , Piaskowska Agata , Kołaczkowski Marcin
Published: October 2018

Nowadays, a search for antagonists co-acting on serotonin receptor subtypes 6 and 7 (5-HT6R and 5-HT7R, respectively) is of great interest due to the increasing number of patients suffering from dementia and related behavioural and psychological symptoms. The X-ray crystal structures of four promising multifunctional ligands in the hydrochloride forms were determined, namely 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[3-(3-methylbenzenesulfonamido)propyl]piperidin-1-ium chloride, C22H27FN3O3S+·Cl−, (I), 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[4-(5-fluoro-3-methylbenzo[b]thiophene-2-sulfonamido)butyl]piperidin-1-ium chloride, C25H28F2N3O3S2
+·Cl−, (II), 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[4-(6-fluorobenzo[b]thiophene-2-sulfonamido)butyl]piperidin-1-ium chloride, C24H26ClFN3O3S2
+·Cl−, (III), and 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[3-(3-chloro-4-fluorobenzenesulfonamido)propyl]piperidin-1-ium chloride, C21H22ClF2N3O3S2
+·Cl−, (IV). Two pharmacologically important functional groups, i.e. arylsulfonamide and piperidinyl–fluorobenzisoxazole, are linked by three- and four-membered aliphatic chains. These compounds crystallize as hydrochloride salts in monoclinic space groups, i.e.
C2/c for (I), P21/c for (II) and (III), and P21/n for (IV). In the asymmetric unit, a charge-assisted hydrogen bond is observed between the cation located at the piperidine N atom and the chloride anion. The protonated piperidine N atom is critical to the pharmacological activity for the compounds, allowing for a strong interaction with monoaminergic receptors in the central nervous system. The sulfonyl group plays the role of a hydrogen-bond acceptor in the pharmacophore model and is involved in several C—H...O interactions. Two aromatic fragments of the presented structures are involved in C—H...π contacts, which were studied by Hirshfeld structure analysis. The distances between the mentioned functional groups are in agreement with pharmacophore models given in the literature. The studied interactions observed in the crystal structure indicate the main forces responsible for ligand–receptor recognition and binding.
Purification, characterization, crystal structure and NO production inhibitory activity of three new sesquiterpenoids from homalomena occulta
Authors: Zhang Qi , Ma Li , Qu Zhaoxia , Hou Guige , Wang Yanan , Wang Chunhua , Zhao Feng
Published: October 2018

Two new isodaucane-type sesquiterpenoids, namely (1R,4S,5S,6R,7S,10R)-isodauc-6,7,10-triol, C15H28O3, (1), and (1R,4S,5S,6S,7S,10R)-isodauc-6,7,10-triol, (2), and a new eudesmane-type sesquiterpenoid, 1β,4β,5α-trihydroxyeudesmane, (3), were obtained from the rhizomes of homalomena occulta with the aid of column chromatography. Their structures were elucidated based on extensive spectroscopic analyses, including 1D NMR, 2D NMR and HRESIMS. The structure of (1) was confirmed by single-crystal X-ray diffraction and the absolute configuration was assigned with respect to that of the precursor. The single-crystal structure reveals that adjacent molecules of (1) embrace through two groups of intermolecular O—H...O hydrogen bonds to generate a two-dimensional sheet with a 63-net topology. The three compounds were evaluated for their activity against lipopolysaccharide-induced production of nitrogen oxide (NO) in RAW 264.7 cells, and (1) showed an inhibitory effect on NO production, with IC50 values of 5.7±0.22 µM.
A new twofold interpenetrated two-dimensional cadmium(II) coordination polymer constructed from 2,2′-(benzene-1,4-dicarboxamido)dipropionate
Authors: Zhang Hong-Tao , Wang Xiao-Long
Published: October 2018

In recent years, much initial interest and enthusiasm has focused on the self-assembly of coordination polymers due to the aesthetics of their crystalline architectures and their potential applications as new functional materials. As part of an exploration of chiral coordination polymers, a new twofold interpenetrated two-dimensional (2D) coordination polymer, namely, poly[[tetraaquabis[μ3-(2R,2′R)-2,2′-(benzene-1,4-dicarboxamido)dipropionato-κ5
O,O′:O′′,O′′′:O′′]dicadmium(II)] trihydrate], {[Cd2(C14H14N2O6)2(H2O)4]·3H2O}
n
, has been synthesized by the reaction of Cd(CH3COO)2·2H2O with the designed ligand (2R,2′R)-2,2′-(benzene-1,4-dicarboxamido)dipropionic acid (H2
L). The compound has been structurally characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction and single-crystal X-ray diffraction analysis. In the crystal structure, each CdII cation binds to three carboxylate groups from two crystallographically independent L
2− dianions. Four carboxylate groups link two crystallographically independent cadmium cations into a 4,4-connected secondary building unit (SBU). The resulting SBUs are extended into a two-dimensional folding sheet via the terephthalamide moiety of the ligand as a spacer, which can be simplified as a (4,4)-connected 4,4L15 net with the point symbol (3.53.62)(32.52.62). In the lattice, two independent folding sheets interpenetrate each other to yield a double-sheet layer. The resulting 2D layers pack in parallel arrays through intermolecular hydrogen bonds and interlayer π–π interactions. The thermal stability and photoluminescence properties of the title compound have been investigated and it exhibits an enhanced fluorescence emission and a longer lifetime compared with free H2
L.
Studies via X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1H-imidazoles of different electronic nature and their in vitro antifungal evaluation
Authors: Macías Mario A. , Elejalde Nerith-Rocio , Butassi Estefanía , Zacchino Susana , Portilla Jaime
Published: October 2018

The crystal structures of 2-methyl-4-phenyl-1H-imidazole, C10H10N2, (3a), 4-(4-chlorophenyl)-2-methyl-1H-imidazole hemihydrate, C10H9ClN2·0.5H2O, (3b), and 4-(4-methoxyphenyl)-2-methyl-1H-imidazole, C11H12N2O, (3c), have been analyzed. It was found that the electron-donating/withdrawing tendency of the substituent groups in the aryl ring influence the acid–base properties of the 2-methylimidazole nucleus, changing the strength of the intermolecular N—H...N interactions. This behaviour not only influences the crystal structure but also seems to have an important effect on the antifungal activity. Considering the substituent groups, that is, H in (3a), Cl in (3b) and OMe in (3c), the formation of strong N—H...N connections has the probability (3a) > (3b) > (3c), while compound (3c) proves to be more active than (3a) and (3b) at all concentrations against C. neoformans.
Crystal structures of racemic and enantiopure synephrine correlated with physicochemical properties from IR spectroscopy and thermal analysis
Authors: Fujii Isao
Published: October 2018

The proto-alkaloid synephrine {SYN; systematic name: 4-[1-hydroxy-2-(methylamino)ethyl]phenol}, C9H13NO2, is found to crystallize as a neutral molecule in the racemate and as a zwitterion in the pure enantiomer, in which the phenolic H atom has been transferred to the amino group. In the racemate crystal, an enantiomeric pair on an inversion centre is weakly linked by alcoholic O—H and N—H groups into an R
2
2(10) ring. The trigonal pyramidal amino group is also linked to the phenolic and alcoholic groups to form a C(6) chain. In the enantiopure crystal, the deprotonated phenolic O atom is involved in trifurcated hydrogen bonding to two quaternary ammonium groups and an alcoholic O—H group to form a fused R
2
4(11) ring and a C(7) chain. From the results of the crystal structure analysis, thermal analyses and DFT calculations validated from FT–IR spectra, a different tautomer was found in the racemic molecule (RS-SYN) versus the enantiopure molecule (R-SYN).
Identification of key enablers for total productive maintenance (TPM) implementation in Indian SMEs
Authors: Jain Abhishek , Singh Harwinder , Bhatti Rajbir S.
Published: October 2018

Purpose

The purpose of this paper is to identify the key enabler for total productive maintenance (TPM) implementation in Indian small and medium enterprises (SMEs) by using graph theoretic approach (GTA). There are certain enablers for TPM implementation which helps the organization to implement it successfully. It is very essential to identify the nature and impact of these key enablers.

Design/methodology/approach

A large number of the enablers (27) have identified for TPM implementation in Indian SMEs from the available literature, questionnaire survey and expert opinion. These TPM enablers have categorized into six major categories.

Findings

In this research work, the intensity of identifying enablers has been calculated to show their impact or influence in TPM implementation. The value of intensity of TPM enablers shows the role or impact of individual enabler in the implementation of TPM in Indian SMEs.

Practical implications

This study provides an easy-to-use methodology for the practical decision makers in the manufacturing industry to improve their performance by implementing TPM in Indian SMEs. A detailed methodology has prepared to identify the enablers for TPM implementation in Indian SMEs by using GTA. This study also explains that how to check the feasibility of an organization to implement TPM in Indian SMEs successfully.

Originality/value

TPM is an improvement concept which holds the potential to improve manufacturing organizations, but its implementation is not easy in Indian SMEs. The reason behind the unsuccessful implementation of TPM in most of the organizations is the ignorance of impact of innumerable enablers and barriers.
Framework to precede collaboration in supply chain
Authors: Singh Harjit , Garg Rajiv Kumar , Sachdeva Anish
Published: October 2018

Purpose

The purpose of this paper is to help supply chain (SC) decision makers successfully penetrate through SC collaboration and strengthen their SC in the global market by understanding collaborative activities, and understand how these activities are related to each other in the SC.

Design/methodology/approach

This paper develops a set of collaborative activities from literature, and the developed model is helpful for SC decision makers to monitor their SC activities and take corrective actions to improve collaboration in their SC by using interpretive structural modeling (ISM) and MICMAC analysis.

Findings

This study reveals that collaborative activities increase the value of whole SC. The various activities are modeled on the basis of “an activity influencing other activities” and “an activity influenced by other activities,” which is useful for SC managers to take a decision.

Research limitations/implications

The current study is literature based; therefore, there would be need of more explanation of the activities which lead to understand and implement SC collaboration in case of service and manufacturing industry.

Practical implications

The model of this study is helpful for decision makers to implement supply chain collaboration (SCC) and to understand various SCC activities on the basis of their driving and dependence power.

Originality/value

This research provided insight into skills needed for SC decision makers to implement collaboration in the SC using ISM. The results of the study could be adopted to monitor the existing SCC program or design new collaboration program to meet the global market requirements. To the best of knowledge, there is no reference that discusses SC collaborative activities on the basis of their driving and dependence powers.
Modeling the implementation barriers of cloud computing adoption
Authors: Raut Rakesh , Priyadarshinee Pragati , Jha Manoj , Gardas Bhaskar B. , Kamble Sachin
Published: October 2018

Purpose

The purpose of this paper is to identify and model critical barriers to cloud computing adoption (CCA) in Indian MSMEs by the interpretive structural modeling (ISM) approach.

Design/methodology/approach

In this paper, through a literature survey and expert opinions, 14 critical barriers were identified, and the ISM tool was used to establish interrelationship among the identified barriers and to determine the key barriers having high driving power.

Findings

After analyzing the barriers, it was found that three barriers, namely, lack of confidentiality (B8), lack of top management support (B3) and lack of sharing and collaboration (B2) were most significant.

Research limitations/implications

The developed model is based on the expert opinions, which may be biased, influencing the final output of the structural model. The research implications of the developed model are to help managers of the organization in the understanding significance of the barriers and to prioritize or eliminate the same for the effective CCA.

Originality/value

This study is for the first time an attempt that has been made to apply the ISM methodology to explore the interdependencies among the critical barriers for Indian MSMEs. This paper will guide the managers at various levels of an organization for effective implementation of the cloud computing practices.