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Trifluoromethylated Quinolone-Hydantoin Hybrids: Synthesis and Antibacterial Evaluation 三氟甲基化喹诺酮-氢妥英杂化物:合成及抗菌评价
Pub Date : 2022-07-18 DOI: 10.3390/sci4030030
A. Mahajan, Harbinder Singh, Amandeep Singh, D. Agrawal, Amandeep Arora, T. Chundawat
A series of new trifluoromethyl-substituted quinolones and hydantoin hybrids has been synthesized and evaluated against Gram-positive bacterium (Staphylococcus aureus MTCC 96) and Gram-negative bacteria (Pseudomonas aeruginosa MTCC 441, Klebsiella pneumonia MTCC 109, and Escherichia coli MTCC 442). Compound  19c, having the 6-propene group on the quinolone ring, showed similar activity to a standard drug (chloramphenicol) by exhibiting MIC values of 50 µg/mL against S. aureus and P. aeruginosa. Physicochemical properties of compound 19c were also determined, which were in line with Lipinski’s rule of five, suggesting the suitability of compound 19c in biological systems. Various types of binding interactions of 19c within the active site of DNA gyrase of S. aureus were also streamlined by molecular docking studies, suggesting its capability to block the catalytic process of the DNA gyrase, which could be the possible reason for its antibacterial potential.
合成了一系列新的三氟甲基取代喹诺酮类药物和海英酮类化合物,并对革兰氏阳性菌(金黄色葡萄球菌MTCC 96)和革兰氏阴性菌(铜绿假单胞菌MTCC 441、肺炎克雷伯菌MTCC 109和大肠杆菌MTCC 442)进行了抑菌试验。化合物19c在喹诺酮环上含有6-丙烯基团,其对金黄色葡萄球菌和铜绿假单胞菌的MIC值为50 μ g/mL,与标准药物(氯霉素)的活性相似。测定了化合物19c的理化性质,符合Lipinski的五定律,表明化合物19c在生物系统中的适用性。通过分子对接研究,也简化了金黄色葡萄球菌DNA旋切酶活性位点内19c的多种结合相互作用,提示其能够阻断DNA旋切酶的催化过程,这可能是其具有抗菌潜力的原因。
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引用次数: 3
Towards a Democratization of Data in the Context of Industry 4.0 迈向工业4.0背景下的数据民主化
Pub Date : 2022-07-14 DOI: 10.3390/sci4030029
Tobias Harland, Christian Hocken, T. Schröer, V. Stich
Data-driven transparency in end-to-end operations in real-time is seen as a key benefit of the fourth industrial revolution. In the context of a factory, it enables fast and precise diagnoses and corrections of deviations and, thus, contributes to the idea of an agile enterprise. Since a factory is a complex socio-technical system, multiple technical, organizational and cultural capabilities need to be established and aligned. In recent studies, the underlying broad accessibility of data and corresponding analytics tools are called “data democratization”. In this study, we examine the status quo of the relevant capabilities for data democratization in the manufacturing industry. (1) and outline the way forward. (2) The insights are based on 259 studies on the digital maturity of factories from multiple industries and regions of the world using the acatech Industrie 4.0 Maturity Index as a framework. For this work, a subset of the data was selected. (3) As a result, the examined factories show a lack of capabilities across all dimensions of the framework (IT systems, resources, organizational structure, culture). (4) Thus, we conclude that the outlined implementation approach needs to comprise the technical backbone for a data pipeline as well as capability building and an organizational transformation.
端到端实时操作中数据驱动的透明度被视为第四次工业革命的一个关键优势。在工厂的上下文中,它可以快速准确地诊断和纠正偏差,从而有助于实现敏捷企业的理念。由于工厂是一个复杂的社会技术系统,因此需要建立和协调多种技术、组织和文化能力。在最近的研究中,数据的广泛可及性和相应的分析工具被称为“数据民主化”。在本研究中,我们考察了制造业数据民主化相关能力的现状。(1)概述前进方向。(2)这些见解基于259项研究,这些研究以acatech工业4.0成熟度指数为框架,对全球多个行业和地区的工厂的数字化成熟度进行了研究。对于这项工作,选择了数据的一个子集。(3)因此,被调查的工厂显示出在框架的所有维度(IT系统、资源、组织结构、文化)缺乏能力。(4)因此,我们得出结论,概述的实施方法需要包括数据管道的技术骨干,以及能力建设和组织转型。
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引用次数: 4
Development and Practice of Industrie 4.0 in China—Practical Experience of a German Industrial Software Company in China 工业4.0在中国的发展与实践——德国工业软件公司在中国的实践经验
Pub Date : 2022-07-13 DOI: 10.3390/sci4030028
Kuan-Lun Lee, Andreas Roesinger, Uwe Hommel
Industrie 4.0 has stirred turbulences in China since its birth in 2011. The struggles of the Chinese manufacturing enterprises towards realizing and adapting Industrie 4.0 in their production processes have given us many new perceptions. These insights and findings can in turn serve as inputs for academics and policy makers to structure or fine tune the development of the next generation of Industrie 4.0. The authors of this paper summarize the knowledge and understandings from their personal engagement assisting the Chinese manufacturing enterprises with digitalization in their production processes. A real-life example shows how a typical Chinese mid-size manufacturing enterprise ended up with new business models when they started out the digitalization journey with a simple goal to increase efficiency. We conclude that the Chinese market will continue to be relevant for the future development of Industrie 4.0.
工业4.0自2011年诞生以来,在中国掀起了波澜。中国制造企业在生产过程中实现和适应工业4.0的斗争给了我们许多新的认识。这些见解和发现反过来可以作为学术界和政策制定者的输入,以构建或微调下一代工业4.0的发展。本文作者总结了他们在协助中国制造企业在生产过程中实施数字化的过程中所获得的知识和理解。一个现实生活中的例子表明,当一家典型的中国中型制造企业开始数字化之旅时,他们的目标很简单,就是提高效率,结果却找到了新的商业模式。我们的结论是,中国市场将继续与工业4.0的未来发展相关。
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引用次数: 3
Morphology and Dust-Suppression Evaluation of Fugitive Dust Particles in Beijing 北京地区扬尘颗粒形态及抑尘效果评价
Pub Date : 2022-06-30 DOI: 10.3390/sci4030027
Tao Yang, Lijuan He, Hailin Wang, Chengjie Gao, Hong Yang
Fugitive dust particles are important contributors to urban ambient particulate matter (PM), while their emissions have been ignored or greatly underestimated in previous studies, leading to the underestimation of PM concentrations and health impacts. Thus, studying the morphology of fugitive dust, taking appropriate dust-suppression measures, and evaluating dust-suppression effects are crucial to the prevention and control of fugitive dust. In this study, we investigated the morphology and composition of dust particles from different dust sources, including bare land, stock dump, construction, and road dust. Afterwards, different dust-suppression measures including fence interception nets, bare ground mesh nets, and road dust-suppressants were undertaken to simulate and analyze their dust-suppression effects. Finally, the height concentration profiling method was used to comprehensively evaluate the on-site dust-suppression effect, which can not only accurately evaluate the dust-suppression effect, but also predict the dust-suppression ability in a wide range. Gaining insights into the morphology and composition of dust from representative sources is an important step forward to prevent and control fugitive dust, and selecting an appropriate dust-suppression effect evaluation method will provide a beneficial guide for effectively controlling PM pollution in the future.
扬尘颗粒是城市环境颗粒物(PM)的重要贡献者,其排放在以往的研究中被忽视或大大低估,导致对PM浓度和健康影响的低估。因此,研究扬尘形态,采取适当的抑尘措施,评价抑尘效果对防治扬尘至关重要。本文研究了不同扬尘源(裸地扬尘、堆积场扬尘、建筑扬尘和道路扬尘)的尘粒形态和组成。随后,采用围栏截流网、裸地网、道路降尘剂等不同降尘措施,对其降尘效果进行模拟分析。最后,采用高度浓度剖面法对现场抑尘效果进行综合评价,既能准确评价抑尘效果,又能在大范围内预测抑尘能力。了解代表性来源粉尘的形态和组成是防治扬尘的重要一步,选择合适的抑尘效果评价方法将为今后有效控制PM污染提供有益的指导。
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引用次数: 0
Chemical Composition in Kernels of Ten Grafted Pecan (Carya illinoensis) Varieties in Southeastern China 中国东南部十个山核桃嫁接品种籽粒化学成分分析
Pub Date : 2022-06-10 DOI: 10.3390/sci4020025
Xiaodan Zhang, Jun Chang, X. Yao, Jingru Wang, Jiatian Zhang, Yang Yang, Shui-Yun Yang, Kailiang Wang, H. Ren
As woody oil crop, pecan [Carya illinoinensis (Wangenh.) K. Koch] may be a solution to the shortage of edible oil in the future. In this study, fruit traits, kernel nutrition and fatty acid composition of 10 pecan varieties were determined to assess the potential of pecans for exploitation as edible oil, as well as to further screen varieties that could be used as edible oil resources and to understand their development prospects for cultivation in mountainous hills. The study showed that all the fruit trait indicators measured, including green-fruit weight (mean 28.47 g), nut weight (10.33 g), kernel weight (5.25 g), nut percentage (36.83%) and kernel percentage (50.50%), showed highly significant differences among the 10 varieties. Among the main nutritional indicators of the kernels, the crude fat content was stable (mean 70.01%) with non-significant differences, while protein (67.50 mg·g−1), soluble sugar (10.7 mg·g−1) and tannin (6.07 mg·g−1) showed highly significant differences between varieties. The oil percentage of nuts (kernel percentage * crude fat) averaged 35.36%, with highly significant differences between varieties. The fatty acid composition was dominated by unsaturated fatty acids (mean 91.82%), with unsaturated fatty acids being 11.24 times more abundant than saturated fatty acids. Among the monounsaturated fatty acids, oleic acid was the highest (mean 70.02%), with highly significant differences between varieties, followed by cis-11-eicosanoic acid (0.25%), with non-significant differences between varieties; among the polyunsaturated fatty acids, linoleic acid was the highest (19.58%), followed by linolenic acid (0.97%), both of which showed highly significant differences between varieties; monounsaturated fatty acids were 2.42 times more abundant than polyunsaturated fatty acids. Compared to other oilseed crops, pecan has the potential to produce “nutritious, healthy and stable” edible oil, while its wide habitat and good productivity benefits offer broad prospects for development in the hills and mountains of subtropical China.
作为木本油料作物,山核桃[Carya illinensis [Wangenh.]K. Koch]可能是解决未来食用油短缺的一种方法。本研究通过测定10个山核桃品种的果实性状、果仁营养和脂肪酸组成,评价山核桃作为食用油的开发潜力,进一步筛选山核桃作为食用油资源的品种,了解山核桃在山区丘陵栽培的发展前景。结果表明,青果重(平均28.47 g)、果仁重(平均10.33 g)、果仁重(平均5.25 g)、果仁率(平均36.83%)和果仁率(平均50.50%)等果实性状指标在10个品种间均存在极显著差异。籽粒主要营养指标中,粗脂肪含量稳定(平均70.01%),差异不显著,而蛋白质(67.50 mg·g−1)、可溶性糖(10.7 mg·g−1)和单宁(6.07 mg·g−1)差异极显著。坚果含油率(仁率*粗脂肪)平均为35.36%,品种间差异极显著。脂肪酸组成以不饱和脂肪酸为主(平均91.82%),不饱和脂肪酸含量是饱和脂肪酸的11.24倍。单不饱和脂肪酸中,油酸含量最高(平均70.02%),品种间差异极显著;顺式-11-二十烷酸次之(0.25%),品种间差异不显著;多不饱和脂肪酸中,亚油酸含量最高(19.58%),其次是亚麻酸(0.97%),品种间差异极显著;单不饱和脂肪酸的含量是多不饱和脂肪酸的2.42倍。与其他油料作物相比,山核桃具有生产“营养、健康、稳定”食用油的潜力,其广阔的生境和良好的生产效益在中国亚热带丘陵山区具有广阔的发展前景。
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引用次数: 3
Aromaticity Concepts Derived from Experiments 芳香性概念来源于实验
Pub Date : 2022-06-09 DOI: 10.3390/sci4020024
H. Szatyłowicz, Paweł A. Wieczorkiewicz, T. Krygowski
Aromaticity, a very important term in organic chemistry, has never been defined unambiguously. Various ways to describe it come from different phenomena that have been experimentally observed. The most important examples related to some theoretical concepts are presented here.
芳香性是有机化学中一个非常重要的术语,但一直没有明确的定义。描述它的不同方法来自于实验观察到的不同现象。这里给出了与一些理论概念有关的最重要的例子。
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引用次数: 0
Chemical Profile and In Vitro Evaluation of the Antibacterial Activity of Dioscorea communis Berry Juice 山药莓汁的化学性质及体外抑菌活性评价
Pub Date : 2022-05-18 DOI: 10.3390/sci4020021
K. Tsami, C. Barda, G. Ladopoulos, Nikos Asoutis Didaras, M. Grafakou, J. Heilmann, D. Mossialos, M. Rallis, H. Skaltsa
Within the large family of Dioscoreaceae, Dioscorea communis (L.) Caddick & Wilkin (syn. Tamus communis L.) is considered among the four most widespread representatives in Europe, and it is commonly known under the name black bryony or bryonia. To date, reports have revealed several chemical components from the leaves and tubers of this plant. Nevertheless, an extensive phytochemical investigation has not been performed on its berry juice. In the present study, metabolite profiling procedures, using LC-MS, GC-MS, and NMR approaches, were applied to investigate the chemical profile of the D. communis berries. This work reveals the presence of several metabolites belonging to different phytochemical groups, such as fatty acid esters, alkylamides, phenolic derivatives, and organic acids, with lactic acid being predominant. In parallel, based on orally transmitted traditional uses, the initial extract and selected fractions were tested in vitro for their antibacterial effects and exhibited good activity against two bacterial strains related to skin infections: methicillin-resistant Staphylococcus aureus and Cutibacterium acnes. The MIC and MBC values of the extract were determined at 1.56% w/v against both bacteria. The results of this study provide important information on the chemical characterization of the D. communis berry juice, unveiling the presence of 71 metabolites, which might contribute to and further explain its specific antibacterial activity and its occasional toxicity.
在薯蓣科大科中,薯蓣(Dioscorea communis, L.)卡迪克和威尔金(同Tamus communis L.)被认为是欧洲四个最广泛的代表之一,它通常被称为黑bryony或bryonia。迄今为止,报告已经揭示了这种植物的叶子和块茎中的几种化学成分。然而,尚未对其浆果汁进行广泛的植物化学研究。在本研究中,利用LC-MS、GC-MS和NMR等方法,研究了白荆莓的化学成分。这项工作揭示了几种属于不同植物化学基团的代谢物的存在,如脂肪酸酯、烷基酰胺、酚类衍生物和有机酸,其中乳酸占主导地位。同时,基于传统的口腔传播用途,对初始提取物和选定的部分进行了体外抗菌效果测试,并对两种与皮肤感染相关的细菌菌株:耐甲氧西林金黄色葡萄球菌和痤疮角质杆菌显示出良好的活性。在1.56% w/v时,测定了提取物对两种细菌的MIC和MBC值。本研究结果提供了重要的信息,揭示了71种代谢物的存在,这可能有助于并进一步解释其特定的抗菌活性和偶尔的毒性。
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引用次数: 3
Pediatric Foreign Body Ingestion: Complications and Patient and Foreign Body Factors 儿童异物摄入:并发症、患者和异物因素
Pub Date : 2022-05-17 DOI: 10.3390/sci4020020
G. Conners
Background: Management of the child who has swallowed a foreign body should be guided by the risk of complication. Objective of the Review: This review discusses the patient and foreign body characteristics most likely to be associated with complications. Discussion: Most swallowed foreign bodies will pass through the GI tract without complication. Children with pre-existing GI tract abnormalities of any sort, or those who swallow higher-risk foreign bodies, are at higher risk. Higher-risk foreign bodies include long, sharp, or pointed objects, button batteries, and small magnets. Nearly any child who presents to an Emergency Department or other acute care setting after foreign body ingestion should undergo plain radiography; other forms of imaging may also be appropriate. Primary care providers may opt for an initial observation period when there is lower risk of complication. Esophageal button batteries should be emergently removed; other esophageal objects should be promptly removed or, if low risk, allowed a brief period to pass spontaneously. Most lower GI tract foreign bodies will pass spontaneously. Prevention, while not always possible, is preferable to management of foreign body ingestion. Conclusions: Management strategies for children who have swallowed foreign bodies can be optimized by considering relevant patient and foreign body factors, and how they contribute to the risk of complication.
背景:儿童吞咽异物的处理应以并发症的风险为指导。综述目的:本综述讨论了最可能与并发症相关的患者和异物特征。讨论:大多数吞下的异物会通过胃肠道而无并发症。存在任何形式的胃肠道异常的儿童,或者那些吞食高风险异物的儿童,都有更高的风险。较高风险的异物包括长、尖或尖的物体、纽扣电池和小磁铁。几乎任何在异物摄入后出现在急诊科或其他急症护理机构的儿童都应该进行x线平片检查;其他形式的成像也可能是合适的。初级保健提供者可以选择并发症风险较低的初始观察期。食管钮扣电池应紧急取出;其他食管异物应及时切除,如果风险较低,可让其短暂自然排出。大多数下消化道异物会自发排出。预防虽然并不总是可能的,但比处理异物摄入更可取。结论:儿童吞咽异物可综合考虑患者、异物相关因素及其对并发症发生的影响,优化处理策略。
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引用次数: 3
Mathematics and Poetry—Epilogue for a Special Issue 数学与诗歌——特刊后记
Pub Date : 2022-05-12 DOI: 10.3390/sci4020019
F. Nichita
The Special Issue “Mathematics and Poetry, with a View towards Machine Learning”, started with three guiding questions from the guest editor:What are the similarities (and differences) between mathematical problems and poetic works [...]
本期特刊“从机器学习的角度看数学与诗歌”以客座编辑提出的三个指导性问题开始:数学问题与诗歌作品之间有什么相似(和不同)之处[…]
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引用次数: 0
Reliability of Historical Car Data for Operating Speed Analysis along Road Networks 路网运行速度分析中历史车辆数据的可靠性
Pub Date : 2022-04-21 DOI: 10.3390/sci4020018
G. Cantisani, Giulia Del Serrone, P. Peluso
In recent years, innovative progress in information and communication technology (ICT) has introduced new sources for traffic data collection and analysis. On-board sensors like GPS-GPRS boxes, generally installed for insurance purposes, communicate information from circulating vehicles to data centers. Geographic location, date and time, vehicles’ speed and direction, are systematically transmitted and stored as Historical Car Data (HCD) from probe vehicles in the traffic stream. These databases provide a good opportunity to analyze the vehicles’ motion both in the temporal and spatial domains. The aim of this study is to pay attention to the reliability of this kind of data gathering. Since instrumented vehicles account for a small percentage of the entire vehicle fleet, it is important to understand if they can be considered as a sample representative of the whole population. The paper presents a comparison of speed data obtained from HCD with the ones recorded by inductive-loop detectors and microwave radar sensors; the performed analysis required the definition of specific methodologies and procedures. The obtained results show a high correspondence between the two sets of data. Therefore, HCD can be proposed for the detailed monitoring of, and studies on, the operating conditions of mobility along road networks.
近年来,资讯及通讯科技(ICT)的创新进展为交通数据的收集和分析带来了新的来源。像GPS-GPRS盒子这样的车载传感器通常是为了保险目的而安装的,它们将信息从行驶的车辆传输到数据中心。地理位置、日期和时间、车辆的速度和方向,系统地传输并存储为交通流中探测车辆的历史车辆数据(HCD)。这些数据库为从时间和空间两个方面分析车辆的运动提供了很好的机会。本研究的目的是关注这类数据收集的可靠性。由于仪表车辆占整个车队的一小部分,了解它们是否可以被视为整个人口的样本代表是很重要的。本文将HCD测得的速度数据与电感环探测器和微波雷达传感器测得的速度数据进行了比较;所进行的分析需要确定具体的方法和程序。所得结果表明,两组数据具有较高的对应性。因此,可以提出HCD来详细监测和研究道路网络沿线的交通运行状况。
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引用次数: 7
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Decis. Sci.
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