Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Changes in polyphenol fractions and bacterial composition after in vitrofermentation of apple peel polyphenol by gut microbiota

The changes in polyphenol fractions after in vitro fermentation of apple peel polyphenol (APP) by gut microbiota as well as the effects of APP on the growth, pH value, short-chain fatty acids (SCFAs) production and intestinal flora composition of gut microbiota fermentation were firstly explored in this study. The relative abundance of Lactobacillus in the APP group was 49.55% with an increment of 49.40% compared with the blank group, while that of Bifidobacterium was 13.32%. Moreover, the flora produced 37.093 ± 0.478 mM of SCFAs including acetic acid, propionic acid, butyric acid and valeric acid during the process of fermentation, thus reduced the environmental pH value. In addition, polyphenol fractions in APP were altered by gut microbiota fermentation to some extent, for example, glycosides were hydrolysed to aglycones. These findings suggested APP as a potential prebiotic agent to alleviate the disorder of intestinal flora.     

Synthesis and performance evaluation of a new drag reducer based on acrylamide/12-allyloxydodecyl acid sodium

Hydraulic fracturing with slickwater is a field-proven stimulation technology used in tight reservoirs. Because of the high pumping rate associated with slickwater fracturing, drag reduction (DR) is critical in minimizing pressure drop and the success of oilfield operations. In this paper, a new type of drag reducer (SPR) was synthesized with acrylamide and 12-allyloxydodecyl acid sodium, and its drag reduction performance was evaluated. The results showed that the new drag reducer features low molecular weight, fast-dissolving rate and low interfacial tension. The algorithm of estimating the drag reduction rate of non-Newtonian fluid SPR was proposed and validated. Empirical or semianalytical models for estimating the friction ratio (σ) or friction factor (λ or f) were used to simulate the turbulence behavior of the SPR drag reducer under different Reynolds numbers (Re). The modified Virk's correlation could accurately model the turbulent behavior of the SPR drag reducer. A unified calculation formula was established in this study for different pipe diameters.     

近源成藏——来自鄂尔多斯盆地延长组湖盆东部“边缘”延长组6段原油的地球化学证据

延安以东和以北的鄂尔多斯盆地东北部地区曾被认为位处三叠纪延长组7段（长7段）沉积期古湖盆的"边缘"，一些学者认为该区延长组烃源岩不发育，因而其油藏原油系湖盆中心生成的原油经长距离侧向运移而来；但也有研究认为，包括盆地边缘在内的整个鄂尔多斯盆地致密油藏均为近源成藏。为明确盆地东部地区延长组原油来源，对三叠纪湖盆"东缘"七里村油田的主力油层延长组6段（长6段）原油开展了原油地球化学和油源对比研究。七里村油田长6段原油具有高饱和烃、高饱芳比、低非烃和低沥青质的特征，正构烷烃呈前高单峰型，主峰碳为C₁₉，生物标志化合物分析显示长6段原油为同源成熟原油，生油母质以藻类等低等水生生物为主，混有陆源高等植物，母源沉积环境为偏还原性的淡水湖泊。七里村油田长6段原油与本地区长7段黑色泥页岩和暗色泥岩2种烃源岩均具有明显亲缘关系，而与志丹、富县等湖盆中心地区的长7段烃源岩在族组成、生物标志化合物和稳定碳同位素特征上均存在明显区别。综合分析认为七里村油田长6段原油并非湖盆中心长7段优质烃源岩所生油气经长距离运移而来，而主要为原位长7段烃源岩生成的原油经垂向运移和短距离侧向运移在长6段等储层中聚集成藏，属于近源成藏。     

Polar Lipids Reduce In Vitro Duodenal Lipolysis Rate of Oat Oil and Liquid Oat Base Products

Alternative ways for increased appetite control are today widely sought for due to the growing global health issues connected to obesity. In in vivo studies, oat has been proven an attractive candidate for inducing satiety. Oat is rich in polar lipids, of which the galactolipids are especially interesting, and a hypothesis is that these lipids play an important role for the ileal brake mechanism. In this study, the aim is to investigate the role of polar oat lipids on pancreatic lipolysis rate, using a pH-stat based in vitro digestion model of the duodenum. Lipolysis of oat oil, a mix of oat oil/rapeseed oil (RSO), as well as a liquid oat base (OB) simulating an oat drink with different polar lipid content are investigated, and compared with RSO as control. Increasing the polar lipid content of the product digested leads to a significantly decreased lipolysis rate, and this effect is even observed when mixing RSO with a low amount of oat oil (10%). The results support the hypothesis that polar lipids can delay lipolysis also in a complex, natural system like the liquid OB, and even a minor amount of oat lipids can have large effect on lipolysis rates. Practical applications: The number of studies connecting galactolipids with a decreasing effect on duodenal lipolysis is growing; however, the mechanism behind this phenomenon is still not clarified. Here, the same effect is seen in a complex, natural food system. These findings open up for interesting future food products, where inclusion of oat oil, even at low concentrations, can have a prolonging effect on satiety. Oat for human consumption is an increasing market, thanks to the positive health benefits oat has been connected to, in combination with the current trend toward climate-friendly plant-based options for meat and dairy products. It is believed that oat oil can be attractive as an ingredient in various food products, for example, protein bars and spreads. More studies are needed to confirm the results in vivo. However, a great potential is seen for the use of oat oil to enhance appetite control.     

Development and evaluation of sub-element testing of SiC/SiC ceramic matrix composites at elevated temperatures

SiC/SiC ceramic matrix composites (CMCs) are being developed for use in aero-engines to replace nickel superalloy components. Sub-element testing acts as the key stepping stone in bridging understanding derived from basic coupon testing and more complex component testing. This study presents the development of high temperature C-shape sub-element testing with the use of digital image correlation to study damage progression. The specimen is designed with a bias towards a mixed mode-stress state more similar to what a CMC component may see in service. Both monotonic and fatigue tests were completed on C specimens and compared with predicted behaviour from modelling. Test data from both test types suggested that specimens were failing once they reached a critical radial stress level. However evidence from fractography of specimens showed that in both monotonic and fatigue tests radial cracks (driven by hoop stresses) are initiating prior to circumferential cracks.     

Superradiant Emission from Coherent Excitons in van Der Waals Heterostructures

Recent advancements in isolation and stacking of layered van der Waals materials have created an unprecedented paradigm for demonstrating varieties of 2D quantum materials. Rationally designed van der Waals heterostructures composed of monolayer transition-metal dichalcogenides (TMDs) and few-layer hBN show several unique optoelectronic features driven by correlations. However, entangled superradiant excitonic species in such systems have not been observed before. In this report, it is demonstrated that strong suppression of phonon population at low temperature results in a formation of a coherent excitonic-dipoles ensemble in the heterostructure, and the collective oscillation of those dipoles stimulates a robust phase synchronized ultra-narrow band superradiant emission even at extremely low pumping intensity. Such emitters are in high demand for a multitude of applications, including fundamental research on many-body correlations and other state-of-the-art technologies. This timely demonstration paves the way for further exploration of ultralow-threshold quantum-emitting devices with unmatched design freedom and spectral tunability.     

贵长猕猴桃皮HPLC指纹图谱及抗氧化谱效关系研究

目的:研究贵长猕猴桃皮HPLC指纹图谱与抗氧化活性的关系。方法:采用高效液相色谱法建立10批不同来源地贵长猕猴桃皮的指纹图谱,采用SPSS 13.0进行样品聚类分析和主成分分析;并通过DPPH和ABTS法测定其抗氧化活性,以EC50与共有峰峰面积数据为基础,应用皮尔逊相关分析法和逐步回归分析法研究谱效关系。结果:建立了10批贵长猕猴桃皮HPLC指纹图谱,确定了14个共有峰,相似度均>0.90。采用对照品比对方法指认了其中6个峰:2号峰没食子酸,5号峰原儿茶酸,9号峰表儿茶素,10号峰二氢槲皮素,11号峰4-香豆酸,12号峰落新妇苷,样本可聚为3类。皮尔逊相关分析与逐步回归分析结果显示:5号峰(原儿茶酸)和9号峰(表儿茶素)峰面积变化与贵长猕猴桃皮抗氧化活性呈显著正相关,对其抗氧化活性贡献度较大。结论:贵长猕猴桃皮具有较高的体外抗氧化活性,抗氧化活性的物质基础初步确定为贵长猕猴桃皮开发利用、质量评价提供依据。     

A precise sensor fault detection technique using statistical techniques for wireless body area networks

One of the major challenges in wireless body area networks (WBANs) is sensor fault detection. This paper reports a method for the precise identification of faulty sensors, which should help users identify true medical conditions and reduce the rate of false alarms, thereby improving the quality of services offered by WBANs. The proposed sensor fault detection (SFD) algorithm is based on Pearson correlation coefficients and simple statistical methods. The proposed method identifies strongly correlated parameters using Pearson correlation coefficients, and the proposed SFD algorithm detects faulty sensors. We validated the proposed SFD algorithm using two datasets from the Multiparameter Intelligent Monitoring in Intensive Care database and compared the results to those of existing methods. The time complexity of the proposed algorithm was also compared to that of existing methods. The proposed algorithm achieved high detection rates and low false alarm rates with accuracies of 97.23% and 93.99% for Dataset 1 and Dataset 2, respectively.