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Structure-guided identification and characterization of potent inhibitors targeting PhoP and MtrA to combat mycobacteria

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Computational and Structural Biotechnology Journal 2024年 23卷 1477-1488页

作者： Su, Han-Li Lai, Shu-Jung Tsai, Keng-Chang Fung, Kit-Man Lung, Tse-Lin Hsu, Hsing-Mien Wu, Yi-Chen Liu, Ching-Hui Lai, Hui-Xiang Lin, Jiun-Han Tseng, Tien-Sheng Department of Emergency Medicine Ditmanson Medical Foundation Chia-Yi Christian Hospital Chiayi City600 Taiwan Graduate Institute of Biomedical Sciences China Medical University Taichung Taiwan Research Center for Cancer Biology China Medical University Taichung Taiwan National Research Institute of Chinese Medicine Ministry of Health and Welfare Taipei Taiwan Ph.D. Program in Medical Biotechnology College of Medical Science and Technology Taipei Medical University Taipei Taiwan Academia Sinica Taipei11529 Taiwan Institute of Molecular Biology National Chung Hsing University Taichung Taiwan Department of Industrial Technology Ministry of Economic Affairs Taipei Taiwan Food Industry Research and Development Institute Hsinchu City Taiwan

Mycobacteria are causative agents of tuberculosis (TB), which is a global health concern. Drug-resistant TB strains are rapidly emerging, thereby necessitating the urgent development of new drugs. Two-component signal transduction systems (TCSs) are signaling pathways involved in the regulation of various bacterial behaviors and responses to environmental stimuli. Applying specific inhibitors of TCSs can disrupt bacterial signaling, growth, and virulence, and can help combat drug-resistant TB. We conducted a comprehensive pharmacophore-based inhibitor screening and biochemical and biophysical examinations to identify, characterize, and validate potential inhibitors targeting the response regulators PhoP and MtrA of mycobacteria. The constructed pharmacophore model Phar-PR-n4 identified effective inhibitors of formation of the PhoP–DNA complex: ST132 (IC50 = 29 ± 1.6 µM) and ST166 (IC50 = 18 ± 1.3 µM). ST166 (KD = 18.4 ± 4.3 μM) and ST132 (KD = 14.5 ± 0.1 μM) strongly targeted PhoP in a slow-on, slow-off manner. The inhibitory potency and binding affinity of ST166 and ST132 for MtrAC were comparable to those of PhoP. Structural analyses and molecular dynamics simulations revealed that ST166 and ST132 mainly interact with the α8-helix and C-terminal β-hairpin of PhoP, with functionally essential residue hotspots for structure-based inhibitor optimization. Moreover, ST166 has in vitro antibacterial activity against Macrobacterium marinum. Thus, ST166, with its characteristic 1,2,5,6-tetrathiocane and terminal sulphonic groups, has excellent potential as a candidate for the development of novel antimicrobial agents to combat pathogenic mycobacteria. © 2024 The Authors

关键词： Antimicrobial agents

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An Efficient Three-Factor Authenticated Key Agreement Technique Using FCM Under HC-IoT Architectures

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Computers, Materials & Continua 2022年第7期72卷 1373-1389页

作者： Chandrashekhar Meshram Agbotiname Lucky Imoize Sajjad Shaukat Jamal Parkash Tambare Adel R.Alharbi Iqtadar Hussain Department of Post Graduate Studies and Research in Mathematics Jayawanti Haksar Government Post-Graduation CollegeCollege of Chhindwara UniversityBetul460001M.P.India Department of Electrical and Electronics Engineering Faculty of EngineeringUniversity of LagosAkokaLagos100213Nigeria Department of Electrical Engineering and Information Technology Institute of Digital CommunicationRuhr University44801BochumGermany Department of Mathematics College of ScienceKing Khalid UniversityAbhaSaudi Arabia Water Resources&Applied Mathematics Research Lab Nagpur440027India College of Computing and Information Technology University of TabukTabuk71491Saudi Arabia Mathematics Program Department of MathematicsStatistics and PhysicsCollege of Arts and SciencesQatar University2713DohaQatar

The Human-Centered Internet of Things(HC-IoT)is fast becoming a hotbed of security and privacy *** users can establish a common session key through a trusted server over an open communication channel using a three-party authenticated key *** of the early authenticated key agreement systems relied on pairing,hashing,or modular exponentiation processes that are computationally intensive and *** order to address this problem,this paper offers a new three-party authenticated key agreement technique based on fractional chaotic *** new scheme uses fractional chaotic maps and supports the dynamic sensing of HC-IoT devices in the network architecture without a password *** projected security scheme utilized a hash function,which works well for the resource-limited HC-IoT *** results show that our new technique is resistant to password guessing attacks since it does not use a ***,our approach provides users with comprehensive privacy protection,ensuring that a user forgery attack causes no ***,our new technique offers better security features than the techniques currently available in the literature.

关键词： Three-party authenticated key agreement anonymity fractional chaotic maps Chebyshev polynomial password table human-centered internet of things(HC-IoT)

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Cardiovascular Disease Analysis Using Correlational Analysis and Association Rules Mining for In-depth Analysis to Identify Predominant Variables

Cardiovascular Disease Analysis Using Correlational Analysis...

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Computer science, Information technology and Engineering (ICCoSITE), International Conference on

作者： Boby Siswanto Haryono Soeparno Nesti F. Sianipar Widodo Budiharto Computer Science Department BINUS Graduate Program- Computer Science Bina Nusantara University Jakarta Indonesia Food Technology Department Engineering Faculty Bina Nusantara University Jakarta Indonesia Computer Science Department School of Computer Science Bina Nusantara University Jakarta Indonesia

Cardiovascular disease is one of the dangerous non-communicable disorders or diseases that has become one of the causes of death worldwide. Various studies have been conducted to prevent cardiovascular disease in the world. This study analyzed cardiovascular disease medical record data from the Kaggle public dataset by implementing correlational analysis combined with association rule mining to identify variables that are the predominant cause of cardiovascular disease. Correlational analysis can analyze the interrelationships between variables in a dataset, but not in depth. Association rule mining can identify the interrelationships of variables in the form of frequent item sets, which can be calculated for their support and confidence values. The result of this study is a combination of correlation analysis with association rule mining that can identify predominant variables to cause cardiovascular disease. Found that the variable gender=woman, height=short (<165 cm), and age=middle (45-60 years) are more likely to be affected by cardiovascular disease. The variable gender=woman with height=short indicates a 76.07% probability of developing cardiovascular disease.

关键词： Computer science Correlation Itemsets Cardiovascular diseases Data mining Information technology

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Anti-inflammatory and antinociceptive effects of Aloysia gratissima leaves essential oil: An in vivo study

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Journal of Traditional and Complementary Medicine 2024年

作者： Souza, Maryelen A. Kunh, Ketelin Sanaiotto, Otávio Provinelli, Ana C. Barufke, Mayara Schindler, Monica S.Z. Mazon, Samara Cristina Oliveira, J. Vladimir Brusco, Indiara Scapinello, Jaqueline Magro, Jacir Dal Müller, Liz G. Graduate Program in Environmental Sciences Community University of Chapecó Region (Unochapecó) Chapecó Brazil School of Health Sciences Community University of Chapecó Region (Unochapeco) Chapecó Brazil Department of Chemical and Food Engineering Federal University of Santa Catarina (UFSC) SC Florianópolis Brazil Graduate Program in Food Science and Technology - State University of Santa Catarina - UDESC Pinhalzinho Brazil

Background and aim: Aloysia gratissima is used in popular medicine as an analgesic and sedative. However, studies on its biological activities are still scarce. Therefore, this work aimed to evaluate the antinociceptive and anti-inflammatory effect of A. gratissima leaves essential oil (OAG) in mice. Experimental procedure: The OAG was obtained by hydrodistillation and its composition was determined by gas chromatography-mass spectrometry. The sesquiterpenes pinocamphone, β-pinene, and guaiol were the major constituents of OAG. The effect of OAG (1, 10, and 30 mg/kg, p.o.) was assessed by pre-treating male mice 1h before the formalin assay, carrageenan-induced peritonitis test, or the paw edema induced by arachidonic acid (AA). The acute toxicity of OAG (2000 mg/kg, p.o.) was also investigated. Results and conclusion: The minimum effective dose of OAG in the formalin test was 1 mg/kg. This dose did not affect the locomotor activity of mice. The OAG decreased the number of leukocytes/mm³ in the peritoneal exudate of mice and reduced paw edema 45 min after the arachidonic acid injection. OAG treatment elicited a reduction in NPSH levels in the paw tissue and increased NPSH levels in mice blood plasma and did not cause mice mortality. The OAG is devoid of acute toxicity and shows anti-inflammatory activity, which can be related to the presence of pinocamphone, guaiol, and β-pinene and is mediated, at least in part, by mechanisms that involve the participation of NPSH. © 2024 Center for food and Biomolecules, National Taiwan University

关键词： Acute toxicity test Anti-inflammatory agents Antinociceptive agents Natural products Verbenaceae

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Enhanced extraction of Pleurotus ostreatus polysaccharides via plasma-ultrasound synergy: Kinetics modeling and functional characterization

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Innovative food science and Emerging Technologies 2025年 103卷

作者： Punthi, Fuangfah Mulyani, Rizka Chang, Chao-Kai Adi, Prakoso Gavahian, Mohsen Yudhistira, Bara Listyaningrum, Ratna Sari Cheng, Kuan-Chen Hou, Chih-Yao Hsieh, Chang-Wei Department of Food Science and Biotechnology National Chung Hsing University Taichung City402202 Taiwan International Doctoral Program in Agriculture National Chung Hsing University Taichung City402202 Taiwan Department of Agricultural Product Technology Sebelas Maret University Surakarta City57126 Indonesia Department of Food Science National Pingtung University of Science and Technology Pingtung City912301 Taiwan Department of Food Science and Technology Sebelas Maret University Surakarta City57126 Indonesia Department of Food Technology Muhammadiyah University of Bandung Bandung City40614 Indonesia Graduate Institute of Food Science and Technology National Taiwan University Taipei City10617 Taiwan Institute of Biotechnology National Taiwan University Taipei City10617 Taiwan Department of Medical Research China Medical University Hospital Taichung City404327 Taiwan Department of Food Science Fu Jen Catholic University New Taipei City242062 Taiwan Department of Optometry Asia University Taichung City413305 Taiwan Department of Seafood Science National Kaohsiung University of Science and Technology Kaohsiung City81157 Taiwan Department of Food Science National Ilan University Yilan City260007 Taiwan

The limitations of traditional extraction methods in terms of efficiency and environmental sustainability have highlighted the urgent need for advancements in extraction technology. Pleurotus ostreatus (oyster mushroom), a functional mushroom known for its antioxidant properties, was investigated for its potential in nutraceutical and food applications. This study evaluates the extraction efficiency, structural integrity, bioactivity, and energy efficiency of Pleurotus ostreatus polysaccharides obtained through eco-friendly, non-thermal techniques known to enhance mass transfer and disrupt cell wall structures. These include ultrasound-assisted extraction (UAE), plasma-assisted extraction (PAE), and plasma pretreatment-ultrasound extraction (PPUE), in comparison to conventional hot water extraction (HWE). PPUE, under optimal conditions (1 min plasma pretreatment and 30 min ultrasound), achieved the highest crude polysaccharide yield (12.0 %), surpassing PAE, UAE, and HWE by 23.7 %, 57.5 %, and 72.4 %, respectively. PPUE also exhibited superior energy efficiency (975.6 kJ/g), indicating lower energy consumption per unit of extracted polysaccharide. Additionally, it showed enhanced water solubility index (65.7 %) and water holding capacity (4.66 g/g), alongside the highest total phenolic content (67.07 μg GAE/g) and antioxidant activity (ABTS, 81.5 %), reflecting its ability to preserve functional compounds effectively. Structural analyses revealed that PPUE synergistically combines oxidative cleavage by plasma-generated reactive oxygen and nitrogen species with ultrasound cavitation, thereby enhancing cell wall disruption, permeability, mass transfer, and polysaccharide release. Kinetic modeling confirmed that PPUE follows a two-site extraction mechanism, effectively balancing rapid desorption and controlled diffusion. While this study demonstrates PPUE as a promising and energy-efficient extraction method, further investigation is recommended to validate its applica

关键词： Osmosis

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Influence of the Corrosion Degree of Hot-Dipped Galvanized Reinforcements on its Bond Strength to Concrete

SSRN

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SSRN 2024年

作者： da Fonsêca, Márcia Suzanna Dutra Abreu Borges Meira, Gibson Rocha The Civil and Environmental Engineering of Federal University of Paraíba João Pessoa Brazil The Federal Institute of Education Science and Technology of Paraíba João Pessoa Brazil The Civil and Environmental Engineering Post-graduate Program of Federal University of Paraíba João Pessoa Brazil

This work studies the behavior of hot-dipped galvanized steel against chloride corrosion and its effect on its bond strength to concrete. Two steel diameters were adopted and bond strength was assessed using a standardized pull-out test, followed by measuring different degrees of corrosion. The results show that the initial corrosion of hot-dipped galvanized steel, due to the high alkalinity of fresh concrete, does not affect the structural performance of reinforced concrete and that galvanized steel has superior bond strength to concrete than non-galvanized steel for small corrosion rates. However, it decreases as the corrosion degree significantly increases. © 2024, The Authors. All rights reserved.

关键词： Reinforced concrete

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Capnesterones A and B, new steroids isolated from the soft coral Capnella imbricata

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Phytochemistry Letters 2024年 61卷 115-119页

作者： Cheng, Ting-Yu Yang, Chia-Jung Chen, Po-Jen Chen, Yu-Li Peng, Bo-Rong Kung, Te-An Wen, Zhi-Hong Lai, Kuei-Hung Chung, Hsu-Ming Department of Applied Chemistry National Pingtung University Pingtung 900393 Taiwan Clinical Immunology Laboratory Department of Medical Research E-Da Hospital I-Shou University Kaohsiung 824005 Taiwan Research Center for Chinese Herbal Medicine Graduate Institute of Healthy Industry Technology College of Human Ecology Chang Gung University of Science and Technology Taoyuan 33305 Taiwan Graduate Institute of Biomedical Sciences Graduate Institute of Natural Products College of Medicine Chang Gung University Taoyuan 33305 Taiwan Graduate Institute of Pharmacognosy College of Pharmacy Taipei Medical University Taipei 11031 Taiwan Institute of Food Safety Management National Pingtung University of Science and Technology Pingtung 91201 Taiwan Department of Marine Biotechnology and Resources National Sun Yat-sen University Kaohsiung 804201 Taiwan Institute of BioPharmaceutical Sciences National Sun Yat-sen University Kaohsiung 804201 Taiwan PhD Program in Clinical Drug Development of Herbal Medicine College of Pharmacy Taipei Medical University Taipei 11031 Taiwan Traditional Herbal Medicine Research Center Taipei Medical University Hospital Taipei 11031 Taiwan

Two new non-withanolidal steroids with a cross-conjugated dienone structural unit in ring A, capnesterones A (1) and B (2), were isolated from the soft coral Capnella imbricata in the southeast waters of Taiwan. The compounds' structures were elucidated through a comprehensive analysis of spectroscopic data, including IR, ESIMS, ¹H NMR, and ¹³C NMR, and through comparison with previous literature. At a concentration of 10 μM, steroids 1 and 2 exhibited reductions in iNOS levels (60 % and 82 %) compared to LPS-stimulated control cells, along with increased release (134 % and 110 %) against COX-2 protein expressions. © 2024 Phytochemical Society of Europe

关键词： Capnella imbricata COX-2 INOS Steroid

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Multipurpose Silicon-Based Toothpastes: Decision Making for a Better Oral Health

European Dental Research and Biomaterials Journal

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European Dental Research and Biomaterials Journal 2023年第1/02期03卷 001-002页

作者： Fabiano Vieira Vilhena Paulo Henrique Perlatti D'Alpino Trials Research and Development Inc. São Paulo SP Brazil Triplet Biotechnology Solutions São Paulo SP Brazil São Paulo State University (UNESP) School of Sciences POSMAT – Post-Graduate Program in Materials Science and Technology Bauru SP Brazil

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Study of Machine Learning Techniques for Damage Identification in a Beam 10th

Study of Machine Learning Techniques for Damage Identifica...

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10th International Conference on Wave Mechanics and Vibrations, WMVC 2022

作者： da Silva Coelho, Jefferson de Sousa, Amanda Aryda Silva Rodrigues Machado, Marcela Rodrigues Dutkiewicz, Maciej Department of Mechanical Engineering University of Brasília Campus Universitário Darcy Ribeiro Faculdade de Tecnologia - Asa Norte DF Brasília Brazil Post-Graduate Program - Integrity of Engineering Materials University of Brasília Campus Universitário Darcy Ribeiro Faculdade de Tecnologia - Asa Norte DF Brasília70910-900 Brazil Faculty of Civil Environmental Engineering and Architecture University of Science and Technology Bydgoszcz85-796 Poland

ISBN: (纸本)9783031157578

Damage is defined as any change to the material, geometry or boundary condition that can modify the structure’s properties or response. In the past, damage identification was performed through periodical inspection, non-destructive testing/non-destructive evaluation, or visual observation. Structural health monitoring (SHM) has emerged to transition from offline damage identification to near real-time and online damage assessment. Hence, SHM is a damage detection strategy to monitor a structure for a period using a series of continuous measurement devices, which then collect the system’s characteristics and subsequently perform statistical analysis to assess the current circumstances and health of the structure. One of the first steps for the study of SHM is damage detection followed by monitoring. Machine Learning (ML) techniques can be used to develop viable algorithms to make potential predictions. ML algorithms are therefore providing the tools needed to enhance the capabilities of SHM systems and provide intelligent solutions to past challenges. Preliminary studies have reviewed that the extension of ML into SHM has dramatically increased the system’s capabilities, providing innovative solutions to different research challenges. This work conducts a study of the use of ML to identify damage in a beam and discuss the challenge of usage, performance and implementation of each technique. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Decision trees

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Growth of Wafer-Scale Single-Crystal 2D Semiconducting Transition Metal Dichalcogenide Monolayers

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Advanced science 2024年第11期11卷 e2307839页

作者： Singh, Jitendra Astarini, Nadiya Ayu Tsai, Meng-Lin Venkatesan, Manikandan Kuo, Chi-Ching Yang, Chan-Shan Yen, Hung-Wei Department of Materials Science and Engineering National Taiwan University of Science and Technology Taipei City106335 Taiwan Department of Physics Udit Narayan Post Graduate College Padrauna Uttar Pradesh Kushinagar274304 India Department of Molecular Science and Engineering Institute of Organic and Polymeric Materials National Taipei University of Technology Taipei City106344 Taiwan Institute and Undergraduate Program of Electro-Optical Engineering National Taiwan Normal University Taipei City11677 Taiwan Department of Materials Science and Engineering National Taiwan University Taipei City106319 Taiwan

Due to extraordinary electronic and optoelectronic properties, large-scale single-crystal two-dimensional (2D) semiconducting transition metal dichalcogenide (TMD) monolayers have gained significant interest in the development of profit-making cutting-edge nano and atomic-scale devices. To explore the remarkable properties of single-crystal 2D monolayers, many strategies are proposed to achieve ultra-thin functional devices. Despite substantial attempts, the controllable growth of high-quality single-crystal 2D monolayer still needs to be improved. The quality of the 2D monolayer strongly depends on the underlying substrates primarily responsible for the formation of grain boundaries during the growth process. To restrain the grain boundaries, the epitaxial growth process plays a crucial role and becomes ideal if an appropriate single crystal substrate is selected. Therefore, this perspective focuses on the latest advances in the growth of large-scale single-crystal 2D TMD monolayers in the light of enhancing their industrial applicability. In the end, recent progress and challenges of 2D TMD materials for various potential applications are highlighted. © 2023 The Authors. Advanced science published by Wiley-VCH GmbH.

关键词： Single crystals

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