bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors
Authors: Gropp Cornelius , Husch Tamara , Trapp Nils , Reiher Markus , Diederich François 
Published: November 2018

AbstractEnantiopure (P)4‐ and (M)4‐alleno‐acetylenic cage (AAC) receptors form circular fourfold hydrogen‐bonding networks in their closed cage conformation. Theoretical studies reveal a preferential clockwise (cw) orientation of the H‐bonding array for (P)4‐configured and counterclockwise (ccw) for (M)4‐configured receptors (ΔEcw−ccw=−2.6 to −3.1 kcal mol−1). Solution and solid‐state studies show how the H‐bonding network of the receptor is expanded upon encapsulation of alcohol‐containing guests. Topologies reminiscent of those found in isolated water clusters are observed: circular fourfold & docking, pentagonal, linear fivefold, and hexagonal boat‐shaped. Expansion of the H‐bonding network together with optimal space occupancy yields very high ligand affinities (ΔG293 K=−9.0 kcal mol−1 for endo‐tropine). The H‐bonding network in the complexes also contributes substantially to the enantioselective complexation of chiral diols, such as (R,R)‐ and (S,S)‐trans‐cyclohexane‐1,2‐diol.
Mechanochemistry of Gaseous Reactants
Authors: Bolm Carsten , Hernández José G. 
Published: November 2018

AbstractIn recent years, the application of mechanical energy to chemical systems has repeatedly proven beneficial to facilitate chemical transformations in various areas in chemistry. Today, a systematic body of evidence indicates that mechanochemistry holds great promise to become a game‐changer in chemical synthesis. Not only does mechanochemistry permit access to products that are inaccessible by established means (e.g. purely thermal activation), mechanochemical reactions often outperform their solution‐based counterparts in terms of sustainability. Most mechanochemical reactions carried out by ball milling techniques involve transformations of solids and liquids, but the number of mechanochemical reactions with gaseous reactants is increasing. The aim of this Minireview is to provide an overview of recent chemical reactions involving gaseous samples by ball milling techniques and to highlight advances in ball milling technology for the safe handling of gaseous reagents. Examples of reactions proceeding at the interface of solid–/liquid–/gas–gas systems that led to significant improvements in reactivity or selectivity will also be highlighted.
GC‐MS metabolite profiling for specific detection of dwarf somaclonal variation in banana plants
Authors: Cevallos‐Cevallos Juan M. , Jines Cristina , Maridueña‐Zavala María G. , Molina‐Miranda María J. , Ochoa Daniel E. , Flores‐Cedeno José A. 
Published: November 2018

Premise of the StudyThe production of banana (Musa spp.; Musaceae) plants is affected by various types of somaclonal variations (SV), including dwarfism. However, methods for specific detection of SV are still scarce. To overcome this, a metabolite‐based method for detection of dwarf variants was evaluated.MethodsThe gas chromatography–mass spectrometry (GC‐MS) metabolite profile of dwarf banana variants was investigated and compared to that of normal‐healthy (N) and cucumber mosaic virus (CMV)–infected plants using principal components analysis and partial least squares discriminant analysis (PLS‐DA).ResultsSignificant differences among the sample groups were observed in 82 metabolites. Rhamnose was exclusively present in dwarf plants but allothreonine and trehalose were present in all but SV samples. Cellobiose was only detected in N plants, while 45 other metabolites, including methyl‐glucopyranoside, allopyranose, lactose, phenylalanine, and l‐lysine were detected in all but CMV‐infected samples. PLS‐DA models were able to detect SV, CMV, and N plants with 100% accuracy and specificity.DiscussionThe GC‐MS metabolite profile can be used for the rapid, specific detection of SV at early plant production stages. This is the first metabolite‐based characterization and detection of somaclonal variation in plants.
The contribution of gustatory input to larval acceptance and female oviposition choice of potential host plants in Papilio hospiton (Géné)
Authors: Sollai Giorgia , Crnjar Roberto 
Published: November 2018

AbstractThe Lepidopteran Papilio hospiton uses only plants belonging to the Apiaceae and the Rutaceae families as hosts. Both adult females and larvae are equipped with gustatory receptor neurons (GRNs) capable of detecting sugars, bitters and salts, thus providing information for evaluating the chemical composition of the plant. Since the activation of these neurons may affect insect behavior, the aim of this study were: (a) to study the gustatory sensitivity of both females and larvae to the sap of two Apiaceae,
Foeniculum vulgare (fennel) and
Daucus carota (carrot), that are not used as host plants; (b) to cross‐compare the spike activity evoked from these two plants with that evoked by
Ferula communis (ferula), the host plant preferred by ovipositing females of
P. hospiton and where the larvae perform best; (c) finally, to confirm that the gustatory system can provide the central nervous system with the necessary information to evaluate differences between plant saps. The results show that: (a) fennel and carrot both evoke a higher neural activity from the bitter‐sensitive neurons and lower from the sugar‐sensitive neurons with respect to ferula, in both adult females and larvae; (b) on the basis of the different patterns of neural activity generated in tarsal, lateral and medial sensilla by fennel and carrot versus ferula, both adult and larvae possess enough information to discriminate among these plants; (c) adult females of
P. hospiton lay eggs where the larvae have the greatest growth success and this confirms the importance of taste sensitivity in host plants selection.
An Aluminum/Graphite Battery with Ultra‐High Rate Capability
Authors: Elia Giuseppe A. , Kyeremateng Neil A. , Marquardt Krystan , Hahn Robert 
Published: November 2018

AbstractA high‐performance Al/graphite battery has been investigated, employing a natural graphite cathode (NG) and 1‐ethyl‐3‐methylimidazolium chloride (EMIMCl):AlCl3 as electrolyte. The employed graphite is characterized by excellent reversibility as revealed by electrochemical tests and ex‐situ XRD. The Al/EMIMCl:AlCl3/NG battery showed extraordinary performance in terms of rate capability, and cycle life. The cell delivered a capacity of 110 mAh g−1 at lower current values, retaining 90 % and 60 % of the capacity employing a current of 20 A g−1 and 50 A g−1, respectively (i. e., a complete charge‐discharge cycle in 35 and 9 seconds, respectively). Furthermore, the cycling test performed using a current of 20 A g−1 revealed an extremely long calendar life of half million of cycles. The practical applicability of the investigated Al/graphite system has been ascertained; this involved estimating the energy efficiency as a function of current rate and carefully calculating the practical energy densities that can be obtained from the system.
Absorption and distribution of lupeol in CD‐1 mice evaluated by UPLC–APCI+–MS/MS
Authors: Cháirez‐Ramírez Manuel Humberto , Gallegos‐Infante Jose Alberto , Moreno‐Jiménez Martha Rocio , González‐Laredo Ruben Francisco , Rocha‐Guzmán Nuria Elizabeth 
Published: November 2018

AbstractLupeol is a dietary triterpene that shows limited water solubility, which affects its bioavailability. It is well known that poor oral bioavailability is one of the major causes of therapeutic variability. Lupeol has been reported to have multiple biological activities; however, there are no reports about its bioavailability. Therefore, the objective of this research was to evaluate the systemic bioavailability of lupeol. An experimental strategy with three groups of female CD‐1 strain mice was proposed (control, olive oil and lupeol in olive oil), at six experimental times (0.5, 2, 4, 8, 12 and 24 h) with four animals per experimental point. Mice were sacrificed for organs, urine, feces and blood collection. Lupeol was extracted from samples and analyzed by UPLC–APCI+–MS/MS, obtaining the pharmacokinetics parameters time to peak concentration 6.444 ± 0.851 h and peak concentration 8.071 ± 2.930 μg/mL. Study of direct digestion and absorption in various organs showed important concentrations of lupeol at earlier post‐administration times (stomach, 137.25 ± 19.94 ng/mg and small intestine, 99.00 ± 12.99 ng/mg). The main excretion route was fecal, with a peak at 12 h post‐administration (163.28 ± 9.83 μg/mg). Absorption of lupeol by the animals was better than expected despite its nonpolar nature (extent of absorption F = 0.645 ± 0.0581).
Design Principles for Cationic, Astrocyte‐Targeted Probes
Authors: Preston Alyssa N. , Farr Joshua D. , Tan Kevin C. , Cervasio Danielle A. , Butkus Lauren R. , Laughlin Scott T. 
Published: November 2018

AbstractThe brain's astrocytes play key roles in normal and pathological brain processes. Targeting small molecules to astrocytes in the presence of the many other cell types in the brain will provide useful tools for their visualization and manipulation. Herein, we explore the functional consequences of synthetic modifications to a recently described astrocyte marker composed of a bright rhodamine‐based fluorophore and an astrocyte‐targeting moiety. We altered the nature of the targeting moiety to probe the dependence of astrocyte targeting on hydrophobicity, charge, and pKa when exposed to astrocytes and neurons isolated from the mouse cortex. We found that an overall molecular charge of +2 and a targeting moiety with a heterocyclic aromatic amine are important requirements for specific and robust astrocyte labeling. These results provide a basis for engineering astrocyte‐targeted molecular tools with unique properties, including metabolite sensing or optogenetic control.
Hybrid transcatheter tricuspid valve‐in‐valve placement of an Edwards Sapien XT valve in palliated hypoplastic left heart syndrome
Authors: Ho Andrew B. , Kaarne Markku , Mullen Michael , Hayes Nicholas 
Published: November 2018

AbstractTricuspid regurgitation in the context of hypoplastic left heart syndrome (HLHS) carries a significant burden of both mortality and morbidity. We report successful hybrid trans‐atrial implantation of an Edwards Sapien XT valve into a dysfunctional bioprosthetic valve in the tricuspid position of a 9‐year‐old patient with HLHS. There was an immediate fall in the Fontan pressures combined with significant clinical improvement and the valve continues to function well nearly 3 years post implant. To the best of our knowledge, this is the first described implantation of a transcatheter valve in this specific position and anatomy.
Isolated pan‐pontine posterior reversible encephalopathy syndrome in a patient with uncontrolled hypertension
Authors: Gowan Jacqueline Marie , Liu Antonio 
Published: November 2018

Key Clinical MessageRecognition of central variant PRES is key to avoiding detrimental treatment. The pons may be the most vulnerable area in central PRES, and delayed presentation may result in greater damage. CSF reporting may lead to eventual recognition of a common profile, and possible aid in future diagnosis.
Rhomboid blepharoplasty and cryotherapy for the treatment of a squamous cell carcinoma on the lower eyelid in a horse
Authors: Jeanes Emily C. , Koll‐Hampp Sarah , Dawson Charlotte , Dunkel Bettina , Tetas Pont Roser 
Published: November 2018

Key Clinical MessageA rhomboid blepharoplasty can be used to achieve functional and cosmetic eyelid reconstruction at the medial canthus in the horse. Combination of a rhomboid blepharoplasty with cryotherapy is a treatment option for eyelid ocular squamous cell carcinomas.
Adult renal sarcoma: A rare case of recurrence 13 years after initial resection
Authors: Alameddine Mahmoud , Zheng Ian , Yusufali Ali , Mackrides Nicholas , Ciancio Gaetano 
Published: November 2018

Key Clinical MessageRenal sarcoma is a rare and aggressive malignancy without proper guidelines for treatment. Due to the aggressiveness of this disease and the potential for recurrence, we believe that extensive surgical resection with healthy margins may be the best option to treat this condition during both initial resection and resection of the recurrent lesion. Clinical follow‐up is also important to monitor for tumor recurrence.
Congenital glucose‐galactose malabsorption: A case report with a novel SLC5A1 mutation
Authors: Al‐lawama Manar , Albaramki Jumana , Altamimi Mutaz , El‐Shanti Hatem 
Published: November 2018

Key Clinical MessageA three‐day‐old newborn girl presented with decreased feeding and dehydration. She was sick and in shock. She had renal impairment and hypernatremia. With the resumption of breast feeding, she developed watery stools and hypernatremia. Glucose‐Galactose Malabsorption was suspected and confirmed by the presence of a likely pathogenic homozygous variant in SLC5A1.
Variable phenotypic expression of Apert syndrome in monozygotic twins
Authors: Dap Matthieu , Bach‐Segura Pascale , Bertholdt Charline , Menzies Didier , Masutti Jean‐Pierre , Klein Olivier , Perdriolle‐Galet Estelle , Lambert Laetitia , Morel Olivier 
Published: November 2018

Key Clinical MessageApert syndrome in monozygotic twins can lead to different phenotypic expression of the disease in the two fetuses. Apert syndrome can be associated with congenital left diaphragmatic hernia and cleft palate.
Oral maxillary exostosis
Authors: Limongelli Luisa , Tempesta Angela , Capodiferro Saverio , Maiorano Eugenio , Favia Gianfranco 
Published: November 2018

Key Clinical MessageOral maxillary exostoses are proliferating bone lesions with an unknown etiology occurring on the cortical plates both in the maxilla and in the mandible of young individuals, showing a typical slow but continuous enlargement. No treatment is usually required unless they create esthetic or functional limitations during follow‐up; the biopsy is needed only for doubtful lesions. Furthermore, it is mandatory to collect an accurate familiar history of patients affected by exostosis, especially when occurring with atypical clinical presentation, in order to exclude or prevent potentially associated systemic diseases.
Tuning the Catalytic Activity and Substrate Specificity of Peptide‐Nanoparticle Conjugates
Authors: Mikolajczak Dorian J. , Scholz Jonas , Koksch Beate 
Published: November 2018

AbstractThe immobilization of cysteine‐containing peptides onto the surface of gold nanoparticles (Pep‐Au‐MPCs) emerged as a promising strategy towards the development of artificial enzymes. In this context we studied the effect the location of the catalytic unit within the peptide‐monolayer relative to the nanoparticle surface has on the esterolytic activity and substrate specificity of three Pep‐Au‐MPCs, that only differ in the position of the catalytic unit (surface proximal, intermediate, surface distal). Rates of ester hydrolysis were found to correlate with the hydrophobicity of the substrate and the position of the catalytic unit. Highly hydrophobic ester substrates are cleaved more efficiently surface proximal, whereas less hydrophobic substrates showed higher rates of hydrolysis in the intermediate region of the monolayer. Our studies reveal the importance the position of the catalytic center has on the catalytic activity and substrate specificity of peptide‐nanoparticle conjugates.
Ruthenium Catalyzed Reductive Transformation of Itaconic Acid and Ammonia Into 3‐ and 4‐Methyl‐pyrrolidone
Authors: Louven Yannik , Schute Kai , Palkovits Regina 
Published: November 2018

AbstractThe reductive transformation of biogenic carboxylic acids and ammonia presents a promising route to access pyrrolidones as N‐containing bio‐based fine chemicals. Herein, we report the first approach to convert itaconic acid to N‐unsubstituted pyrrolidones. The reaction was carried out in low amounts of water as solvent with hydrogen as reduction agent and ammonia as nitrogen source. A Ru/C catalyst was found to be highly active for this reaction. Furthermore, a coherent reaction network could be proposed. Catalyst recycling and variation of substrates demonstrate both the robustness and broad scope of the presented catalytic system.
Preparative separation of four isomers of synthetic anisodamine by HPLC and diastereomer crystallization
Authors: Wu Tong , Zhu Jiu‐Xin , Wei Qian , Li Ping , Wang Li‐Bo , Huang Jian , Wang Jin‐Hui , Tang Li‐Ke , Wu Li‐Jun , Li Chang , Han Wei‐Na 
Published: November 2018

AbstractAnisodamine (654‐1), a well‐known cholinergic antagonist, is marketed as synthetic anisodamine (mixture of four isomers, 654‐2) in China. To preparative resolution and comparison of the bioactivities of the four isomers of synthetic anisodamine, current work explores an economic and effective separation method by using preparative high performance liquid chromatography (HPLC) and diastereomer crystallization. Their absolute configurations were established by single‐crystal X‐ray diffraction and circular dichroism method. The purities of each isomer were more than 95%. Among them, 654‐2‐A2 (6R, 2′S configuration) exhibited better effect on cabachol preconditioned small intestine tension more than 654‐2 and other isomers. The direct separation method without using HPLC was tried as well, which was still on progress. This is the first report of the method for preparative separation of four isomers of synthetic anisodamine which could be used for large‐scale production in industry.
Gray‐Box Modeling for the Optimization of Chemical Processes
Authors: Asprion Norbert , Böttcher Roger , Pack Robert , Stavrou Marina‐Eleni , Höller Johannes , Schwientek Jan , Bortz Michael 
Published: November 2018

AbstractThe availability of predictive models for chemical processes is the basic prerequisite for offline process optimization. In cases where a predictive model is missing for a process unit within a larger process flowsheet, measured operating data of the process can be used to set up such models combining physical knowledge and process data. In this contribution, the creation and integration of such gray‐box models within the framework of a flowsheet simulator is presented. Results of optimization using different gray‐box models are shown for a virtual cumene process.
News from Microprocess Engineering
Authors: Pietrek Philip , Deschner Benedikt J. , Navarrete Alexander 
Published: November 2018

AbstractMit einem Fokusthema „Flexible Production #FlexProd” stellte die ACHEMA in diesem Jahr Anlagenkonzepte für eine digitalisierte, agile und adaptive Prozessindustrie zum allgemeinen Industrietrend Industrie 4.0 in den Vordergrund. Eine tragende Säule dieses Fokusthemas war der Flow Chemistry Pavillion. Dieser Ausstellungsteil bündelte auf einer weitläufigen Ausstellungsfläche innovative Aussteller zur kontinuierlichen Produktion samt Präsentations‐ und Diskussionsbereich. Die aktuellen Trends und Produkte aus der Mikroverfahrenstechnik werden vorgestellt, die die Zukunft der Mikroverfahrenstechnik bahnen sollen.
Adolescent overweight and obesity and the risk for pancreatic cancer among men and women: a nationwide study of 1.79 million Israeli adolescents
Authors: Levi Zohar , Rottenberg Yakir , Twig Gilad , Katz Lior , Leiba Adi , Derazne Estela , Tzur Dorit , Eizenstein Sapir , Keinan‐Boker Lital , Afek Arnon , Kark Jeremy Dan 
Published: November 2018

BackgroundThere is growing concern regarding the impact of adolescent obesity on adult health. The objective of this study was to evaluate the association between body mass index (BMI) in late adolescence and the incidence of pancreatic cancer during adulthood.MethodsThe authors analyzed a cohort of 1087,358 Israeli Jewish men and 707,212 Jewish women who underwent a compulsory physical examination between ages 16 and 19 years from 1967 to 2002. Pancreatic cancer incidence through December 31, 2012 was identified by linkage to the national cancer registry. Multivariable‐adjusted Cox regression was used to estimate hazard ratios (HRs) for pancreatic cancer according to the US Centers for Disease Control and Prevention (CDC) BMI percentiles at baseline.ResultsOver a median 23 year follow‐up, 551 incident cases of pancreatic cancer cases occurred (423 men; 128 women). Compared with normal weight (5th to‐<85th percentile), obesity (≥95th percentile) was associated with an increased risk of cancer among both men (HR, 3.67; 95% confidence interval [CI], 2.52‐5.34) and women (HR, 4.07; 95% CI, 1.78‐9.29). Among men, compared with low‐normal BMI (≥5th to <25th percentile), high‐normal BMI (≥75th to <85th percentile) and overweight (85th to 95th percentile) also were associated with a higher risk for cancer(high‐normal BMI: HR, 1.49; 95% CI, 1.05‐2.13; overweight: HR, 1.97; 95% CI, 1.39‐2.80). The estimated population‐attributable fraction because of overweight and obesity was 10.9% (95% CI, 6.1%‐15.6%).ConclusionsMen and women who were obese or overweight as adolescents are at an increased risk for subsequent pancreatic cancer.
Marked interspecific differences in the neuroanatomy of the male olfactory system of honey bees (genus Apis)
Authors: Bastin Florian , Couto Antoine , Larcher Virginie , Phiancharoen Mananya , Koeniger Gudrun , Koeniger Nikolaus , Sandoz Jean‐Christophe 
Published: November 2018

AbstractAll honey bee species (genus Apis) display a striking mating behavior with the formation of male (drone) congregations, in which virgin queens mate with many drones. Bees' mating behavior relies on olfactory communication involving queen—but also drone pheromones. To explore the evolution of olfactory communication in Apis, we analyzed the neuroanatomical organization of the antennal lobe (primary olfactory center) in the drones of five species from the three main lineages (open‐air nesting species: dwarf honey bees Apis florea and giant honey bees Apis dorsata; cavity‐nesting species: Apis mellifera, Apis kochevnikovi, and Apis cerana) and from three populations of A. cerana (Borneo, Thailand, and Japan). In addition to differences in the overall number of morphological units, the glomeruli, our data reveal marked differences in the number and position of macroglomeruli, enlarged units putatively dedicated to sex pheromone processing. Dwarf and giant honey bee species possess two macroglomeruli while cavity‐nesting bees present three or four macroglomeruli, suggesting an increase in the complexity of sex communication during evolution in the genus Apis. The three A. cerana populations showed differing absolute numbers of glomeruli but the same three macroglomeruli. Overall, we identified six different macroglomeruli in the genus Apis. One of these (called MGb), which is dedicated to the detection of the major queen compound 9‐ODA in A. mellifera, was conserved in all species. We discuss the implications of these results for our understanding of sex communication in honey bees and propose a putative scenario of antennal lobe evolution in the Apis genus.
Revisiting the Origin of Bacterial Bioluminescence: QM/MM Study on Oxygenation Reaction of Reduced Flavin in Protein
Authors: Luo Yanling , Liu Ya‐Jun 
Published: November 2018

AbstractBacterial bioluminescence is initiated by the oxygenation reaction of reduced flavin mononucleotide in luciferase. This enzymatic oxygenation occurs in a wide range of biological processes including cellular redox metabolism, biocatalysis, biosynthesis and homeostasis. However, little is known about the mechanism of the enzymatic reaction between singlet reduced flavin and triplet oxygen. To explore the enigmatic oxygenation, for the first time, the reaction of reduced flavin anion with oxygen was studied in bacterial luciferase by a combined quantum mechanics and molecular mechanics method as well as molecular dynamics simulation. The calculated results demonstrate that the reaction proceeds via a proton‐coupled electron transfer (PCET) pathway, and the essential αHis44 acts as a catalytic acid to provide the proton. The currently proposed PCET mechanism clearly describes the initial steps of bacterial bioluminescence, and could be suitable for the other flavin oxygenation reactions in enzymes.