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11.
Dr. Wojciech Schönemann Dr. Jonathan Cramer Tobias Mühlethaler Dr. Brigitte Fiege Marleen Silbermann Dr. Said Rabbani Dr. Philipp Dätwyler Dr. Pascal Zihlmann Dr. Roman P. Jakob Dr. Christoph P. Sager Dr. Martin Smieško Dr. Oliver Schwardt Prof. Dr. Timm Maier Prof. Dr. Beat Ernst 《ChemMedChem》2019,14(7):749-757
Antimicrobial resistance has become a serious concern for the treatment of urinary tract infections. In this context, an anti-adhesive approach targeting FimH, a bacterial lectin enabling the attachment of E. coli to host cells, has attracted considerable interest. FimH can adopt a low/medium-affinity state in the absence and a high-affinity state in the presence of shear forces. Until recently, mostly the high-affinity state has been investigated, despite the fact that a therapeutic antagonist should bind predominantly to the low-affinity state. In this communication, we demonstrate that fluorination of biphenyl α-d -mannosides leads to compounds with perfect π–π stacking interactions with the tyrosine gate of FimH, yielding low nanomolar to sub-nanomolar KD values for the low- and high-affinity states, respectively. The face-to-face alignment of the perfluorinated biphenyl group of FimH ligands and Tyr48 was confirmed by crystal structures as well as 1H,15N-HSQC NMR analysis. Finally, fluorination improves pharmacokinetic parameters predictive for oral availability. 相似文献
12.
Alexandra Brintrup Johnson Pak David Ratiney Tim Pearce Pascal Wichmann Philip Woodall 《国际生产研究杂志》2020,58(11):3330-3341
Although predictive machine learning for supply chain data analytics has recently been reported as a significant area of investigation due to the rising popularity of the AI paradigm in industry, there is a distinct lack of case studies that showcase its application from a practical point of view. In this paper, we discuss the application of data analytics in predicting first tier supply chain disruptions using historical data available to an Original Equipment Manufacturer (OEM). Our methodology includes three phases: First, an exploratory phase is conducted to select and engineer potential features that can act as useful predictors of disruptions. This is followed by the development of a performance metric in alignment with the specific goals of the case study to rate successful methods. Third, an experimental design is created to systematically analyse the success rate of different algorithms, algorithmic parameters, on the selected feature space. Our results indicate that adding engineered features in the data, namely agility, outperforms other experiments leading to the final algorithm that can predict late orders with 80% accuracy. An additional contribution is the novel application of machine learning in predicting supply disruptions. Through the discussion and the development of the case study we hope to shed light on the development and application of data analytics techniques in the analysis of supply chain data. We conclude by highlighting the importance of domain knowledge for successfully engineering features. 相似文献
13.
An antibacterial peptide (AMP), i.e., nisin, was covalently bound to gelatin through a protein–protein coupling. Various reaction conditions were tested to study and optimize parameters of grafting e.g., orientation and density of AMP, which could impact the final antibacterial activity of the modified biopolymer. Modification was investigated by Fourier transform infrared (FT‐IR) spectroscopy and zeta potential. The antibacterial activity of the nisin‐enriched gelatin was evaluated against two staphylococci bacterial strains, i.e., Staphylococus epidermidis and Staphylococcus aureus. A higher activity was found for gelatin modified at pH = 7.4 revealing an influence of the nisin orientation on the protein antibacterial property. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41825. 相似文献
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Lake trout (Salvelinus namaycush) reared in hatcheries are exposed to an environment and feeding regime that is different from wild lake trout, and are stocked at substantially larger sizes with higher lipid reserves. In addition to differences in diet and growth, this early experience may alter habitat use compared to the wild cohort. We used seasonal data on the depth and temperature distribution of wild and stocked juvenile lake trout to test for differences in habitat use and inform sampling strategies to evaluate annual recruitment. Bottom trawling was conducted from 2015 to 2019 in the central basin of Lake Champlain every two to four weeks during the ice-free season. Differences in distribution of wild and stocked lake trout were most pronounced during thermal stratification, when wild juveniles were more abundant than stocked juveniles at shallower depths and warmer temperatures and stocked juveniles were more abundant at deeper depths and colder temperatures. Temperature preferences may be a consequence of different early rearing environments; wild lake trout are acclimated to lake temperatures and forage, whereas stocked fish entered the lake with high lipid content and little foraging experience. Unbiased assessment of the proportion of wild lake trout and growth and survival of the entire juvenile lake trout population using bottom trawl sampling should either take place in the pre- and post-stratification seasons when wild and stocked fish are at the same depths, or include the full range of depths and temperatures that wild and stocked fish occupy during the stratified period. 相似文献
16.
Andrey Tverjanovich Evgenii N. Borisov Mohammad Kassem Pascal Masselin Daniele Fontanari Eugene Bychkov 《Journal of the American Ceramic Society》2020,103(5):3070-3075
Frequency conversion using nonlinear optical (NLO) crystals is widely used in advanced photonic technologies to produce coherent light in the spectral regions where the available laser sources are missing. Isotropic glasses usually do not show second order nonlinear processes like second harmonic or difference frequency generation (SHG, DFG) except for temporarily induced anisotropy under external stimuli. Here, we show that a HgI2–Ga2S3–GeS2 homogeneous glass exhibits a strong intrinsic SHG response comparable with that of the well-known NLO single crystal LiNbO3. The origin of this extremely rare phenomenon seems to be noncentrosymmetric bent HgI2 molecules embedded in a sulfide glassy host. Taking into account the unique properties of chalcogenide glasses (wide IR transmission, low phonon density, unlimited ability to be modified changing the appropriate glass properties, fiber drawing and thin layer design), the observed phenomenon opens up the possibility of creating fundamentally new devices for mid-IR photonics. 相似文献
17.
Fire hazard in nuclear power plants (NPPs) is particularly often investigated as potential cause of safety equipment failure and confinement loss. Many fire events recorded in NPPs involve electric cables, widely used throughout facilities. IRSN is developing the CALIF3S/ISIS computational fluid dynamics software devoted to fire simulation in large‐scale confined and mechanically ventilated compartments. This paper presents two aspects of the CALIF3S/ISIS code ability to simulate fires. The first one concerns vertical and horizontal spreading of a cable tray fire in open atmosphere using an approach based on the FLASH‐CAT cable fire spread model. Resorting to the suitable parameters of the FLASH‐CAT model based on video fire analyses of tests enables to properly compute the heat release rate of the fire. The second aspect concerns the ability to simulate the evolution and consequences of fires in confined and mechanically ventilated compartments. For these cases, the heat release rate measured during the corresponding experiment is used as input data for the calculations. The predicted evolutions of pressure or gas temperatures are in relatively good accordance with the experiments. The major discrepancy concerns gas concentrations in the fire room which is attributed to a lack of information about the properties of the fuel material. 相似文献
18.
Fast Measurements of the Gas‐Liquid Diffusion Coefficient in the Gaussian Wake of a Spherical Bubble 下载免费PDF全文
Nicolas Dietrich Jessica Francois Mélanie Jimenez Arnaud Cockx Pascal Guiraud Gilles Hébrard 《化学工程与技术》2015,38(5):941-946
A fast method is proposed for determining the oxygen gas‐liquid diffusion coefficient from measurements of the fluorescence quenching behind a bubble. The approach consists of capturing pictures of the concentration field at micro‐scale in the laminar bubble wake. The Gaussian concentration profiles measured in the wake are demonstrated to be systematically equivalent to an instantaneous plane diffusion case. The approach permits to accurately evaluate the gas‐liquid diffusivity in a very short time of around one second. 相似文献
19.
Delphine Paolantoni Sonia Cantel Pascal Dumy Sébastien Ulrich 《International journal of molecular sciences》2015,16(2):3609-3625
DNA-templated self-assembly is an emerging strategy for generating functional supramolecular systems, which requires the identification of potent multi-point binding ligands. In this line, we recently showed that bis-functionalized guanidinium compounds can interact with ssDNA and generate a supramolecular complex through the recognition of the phosphodiester backbone of DNA. In order to probe the importance of secondary interactions and to identify side groups that stabilize these DNA-templated self-assemblies, we report herein the implementation of a dynamic combinatorial approach. We used an in situ fragment assembly process based on reductive amination and tested various side groups, including amino acids. The results reveal that aromatic and cationic side groups participate in secondary supramolecular interactions that stabilize the complexes formed with ssDNA. 相似文献
20.
Red Fluorescent Turn‐On Ligands for Imaging and Quantifying G Protein‐Coupled Receptors in Living Cells 下载免费PDF全文
Iuliia A. Karpenko Rémy Kreder Christel Valencia Dr. Pascal Villa Dr. Christiane Mendre Dr. Bernard Mouillac Prof. Dr. Yves Mély Prof. Dr. Marcel Hibert Dr. Dominique Bonnet Dr. Andrey S. Klymchenko 《Chembiochem : a European journal of chemical biology》2014,15(3):359-363
Classical fluorescence‐based approaches to monitor ligand–protein interactions are generally hampered by the background signal of unbound ligand, which must be removed by tedious washing steps. To overcome this major limitation, we report here the first red fluorescent turn‐on probes for a G protein‐coupled receptor (oxytocin receptor) at the surface of living cells. The peptide ligand carbetocin was conjugated to one of the best solvatochromic (fluorogenic) dyes, Nile Red, which turns on emission when reaching the hydrophobic environment of the receptor. We showed that the incorporation of hydrophilic octa(ethylene glycol) linker between the pharmacophore and the dye minimized nonspecific interaction of the probe with serum proteins and lipid membranes, thus ensuring receptor‐specific turn‐on response. The new ligand was successfully applied for background‐free imaging and quantification of oxytocin receptors in living cells. 相似文献