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Physicochemical, biological, and toxicological studies of pyridine and its derivatives: an in-silico approach

Discover Chemistry 2025年第1期2卷 1-18页

作者： Hasan, Md. Byzed Rahman, Md. Jubaer Das, Rahul Akter, Tawhida Hosen, Md. Sinbad Kona, Umme Mahfuza Parvin Uzzaman, Monir Department of Chemistry Pabna University of Science and Technology Pabna Bangladesh Department of Drug Design Computers in Chemistry and Medicine Laboratory Dhaka Bangladesh Department of Theoretical and Computational Chemistry University of Dhaka Dhaka Bangladesh Department of Chemistry Feni Govt. College National University Dhaka Bangladesh Department of Pharmacy Comilla University Cumilla Bangladesh Department of Biochemistry & Molecular Biology Noakhali Science and Technology University Noakhali Bangladesh Department of Pharmacy Jahangirnagar University Dhaka Bangladesh Department of Chemistry University of Chittagong Chittagong Bangladesh Department of Applied Chemistry Graduate School of Engineering Mie University Tsu Japan

Pyridine and its derivatives are extensively used as solvents and precursors in the pharmaceutical and chemical industries. However, their persistent nature, high water solubility, and potential for environmental contamination raise concerns about their impact on human health and ecosystems. This study employs an in-silico approach to evaluate the physicochemical, spectral, biological, and pharmacokinetic properties of pyridine and selected derivatives. Using density functional theory (DFT) with the B3LYP/6- 311 g + + (d,p) basis set, we analyze their reactivity and spectral behaviors. Among the analyzed derivatives of 2-fluoropyridine, 6-fluoropyridine- 3-amine exhibits the lowest HOMO–LUMO gap, indicating higher reactivity, while bromine-substituted 2-fluoropyridine shows the highest free energy values. Molecular docking studies and nonbonding interaction calculations reveal that pyridine exhibits the lowest binding affinity to human kinesin Eg5, while 6-fluoronicotinic acid demonstrates the strongest affinity. Furthermore, 100 ns molecular dynamics simulations assess the protein–ligand interactions and the deformability of amino acid residues. Biological and toxicological evaluations through ADMET and PASS predictions show that while all compounds are non-carcinogenic, they may induce adverse effects such as red cell aplasia, multiple organ failure, sideroblastic anemia, aphthous ulcers, hematemesis, and nail discoloration. The findings from this research can enhance public awareness and offer valuable insights into the biochemical and toxicological impacts of these substances on human health and the environment.

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Optimized Transmission Strategy for UAV-RIS 2.0 Assisted Communications Using Rate Splitting Multiple Access

Optimized Transmission Strategy for UAV-RIS 2.0 Assisted Com...

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IEEE Conference on Vehicular Technology (VTC)

作者： Aamer Mohamed Huroon Yu-Chih Huang Li-Chun Wang Department of Electrical Engineering and Computer Science International Graduate Program National Yang Ming Chiao Tung University Institute of Communications Engineering National Yang Ming Chiao Tung University Department of Electrical and Computer Engineering National Yang Ming Chiao Tung University

In this paper, we study the transmission strategy of a ground-based beyond diagonal reconfigurable intelligent surface (BD-RIS), a.k.a RIS 2.0, in a network where multiple unmanned aerial vehicles (UAVs) simultaneously transmit signals to the respective groups of users. It is assumed that each group is assigned subcarriers orthogonal to those assigned to other groups and rate splitting multiple access (RSMA) is adopted within each group. A corresponding mixed integer nonlinear programming problem (MINLP) is formulated, which aims to jointly optimize 1) allocation of BD-RIS elements to groups, 2) BD-RIS phase rotations, 3) rate allocation in RSMA, and 4) precoders. To solve the problem, we propose using generalized benders decomposition (GBD) augmented with a manifold-based algorithm. GBD splits the MINLP problem into two sub-problems, namely the primal and the relaxed master problem, which are solved alternately and iteratively. In the primal problem, we apply block coordinate descent (BCD) to manage the coupling of variables effectively. Moreover, we recognize the manifold structure in the phase rotation constraint of BD-RIS, enabling the Riemannian conjugate gradient (RCG). Simulation results demonstrate the effectiveness of the proposed approach in maximizing spectral efficiency.

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Reusable Hydrogen Storage Tank with Flange Design

Reusable Hydrogen Storage Tank with Flange Design

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International Conference on Applied System Innovation (ICASI)

作者： Yun-Qi Li Hsuan-Jung Chen Hsi-Wen Yang Chih-Yuan Chen Shao-Fu Chang Ssu-Ying Chen Chien-Chon Chen College of Engineering and Science Ph.D. Program in Materials and Chemical Engineering National United University Miaoli Taiwan Department of Chemistry Michigan State University MI USA Department of Materials Engineering National United University Miaoli Taiwan Graduate Institute of Intellectual Property National Taipei University of Technology Taiwan Department of Energy Engineering National United University Miaoli Taiwan

ISBN: (数字)9798350394924

ISBN: (纸本)9798350394931

For how to store and transport hydrogen, the first thought is to store hydrogen directly in the cylinder. However, this method is not desirable, because generally at least 700 atm high pressure, the hydrogen contained in the cylinder to be useful. Therefore it is very unsafe at such high pressures. In This paper, we design and production of a new generation of solid-state hydrogen storage and discharge container. The goal of “development of solid-state hydrogen storage technology” is to break through the bottlenecks of hydrogen storage technology safety, hydrogen storage density, high-efficiency hydrogen absorption and release, transportation safety, and engineering practice.

关键词： Technological innovation Hydrogen storage Temperature Surface resistance Hydrogen Transportation Production

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Observation of Photonic Chiral Flatbands

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Physical Review Letters 2025年第10期134卷 103801-103801页

作者： Minho Choi Andrea Alù Arka Majumdar Department of Electrical and Computer Engineering University of Washington Seattle Washington 98195 USA Photonics Initiative Advanced Science Research Center City University of New York New York New York 10031 USA and Physics Program Graduate Center City University of New York New York New York 10031 USA Department of Electrical and Computer Engineering University of Washington Seattle Washington 98195 USA and Department of Physics University of Washington Seattle Washington 98195 USA

Distinct selectivity to the spin angular momenta of photons has garnered significant attention in recent years, for its relevance in basic science and for imaging and sensing applications. While nonlocal metasurfaces with strong chiral responses to the incident light have been reported, these responses are typically limited to a narrow range of incident angles. In this study, we demonstrate a nonlocal metasurface that showcases strong chirality, characterized by circular dichroism (∼0.6), over a wide range of incident angles ±5°. Its quality factor, circular dichroism and resonant frequency can be optimized by design. These findings pave the way to further advance the development of valley-selective optical cavities and augmented reality applications.

关键词： Natural frequencies

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The role of input imaging combination and ADC threshold on segmentation of acute ischemic stroke lesion using U-Net

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European Radiology 2023年第9期33卷 6157-6167页

作者： Li, Ya-Hui Lin, Shao-Chieh Chung, Hsiao-Wen Chang, Chia-Ching Peng, Hsu-Hsia Huang, Teng-Yi Shen, Wu-Chung Tsai, Chon-Haw Lo, Yu-Chien Lee, Tung-Yang Juan, Cheng-Hsuan Juan, Cheng-En Chang, Hing-Chiu Liu, Yi-Jui Juan, Chun-Jung Graduate Institute of Biomedical Electronics and Bioinformatics National Taiwan University Taipei Taiwan Department of Medical Imaging China Medical University Hsinchu Hospital No. 199 Sec. 1 Xinglong Rd. Zhubei City Hsinchu County 302 Hsinchu Taiwan Ph.D. Program in Electrical and Communication Engineering Feng Chia University Taichung Taiwan Department of Electrical Engineering National Taiwan University Taipei Taiwan Department of Management Science National Yang Ming Chiao Tung University Hsinchu Taiwan Department of Biomedical Engineering and Environmental Sciences National Tsing Hua University Hsinchu Taiwan Department of Electrical Engineering National Taiwan University of Science and Technology Taipei Taiwan Department of Radiology School of Medicine College of Medicine China Medical University Taichung Taiwan Department of Medical Imaging Medical University Hospital Taichung Taiwan Department of Neurology China Medical University Hospital Taichung Taiwan Cheng Ching Hospital Taichung Taiwan Master’s Program of Biomedical Informatics and Biomedical Engineering Feng Chia University Taichung Taiwan Department of Automatic Control Engineering Feng Chia University No. 100 Wenhwa Rd. Seatwen Taichung 40724 Taiwan Department of Biomedical Engineering The Chinese University of Hong Kong ERB1112 11/F William M.W. Mong Engineering Building N.T Shatin Hong Kong Multi-Scale Medical Robotics Center The Chinese University of Hong Kong N.T Shatin Hong Kong Department of Biomedical Engineering National Defense Medical Center Taipei Taiwan Department of Computer Science and Information Engineering National Taiwan University Taipei Taiwan

Background: To evaluate the effect of the weighting of input imaging combo and ADC threshold on the performance of the U-Net and to find an optimized input imaging combo and ADC threshold in segmenting acute ischemic stroke (AIS) lesion. Methods: This study retrospectively enrolled a total of 212 patients having AIS. Four combos, including ADC-ADC-ADC (AAA), DWI-ADC-ADC (DAA), DWI-DWI-ADC (DDA), and DWI-DWI-DWI (DDD), were used as input images, respectively. Three ADC thresholds including 0.6, 0.8 and 1.8 × 10^–3 mm²/s were applied. Dice similarity coefficient (DSC) was used to evaluate the segmentation performance of U-Nets. Nonparametric Kruskal–Wallis test with Tukey–Kramer post-hoc tests were used for comparison. A p <.05 was considered statistically significant. Results: The DSC significantly varied among different combos of images and different ADC thresholds. Hybrid U-Nets outperformed uniform U-Nets at ADC thresholds of 0.6 × 10^–3 mm²/s and 0.8 × 10^–3 mm²/s (p <.001). The U-Net with imaging combo of DDD had segmentation performance similar to hybrid U-Nets at an ADC threshold of 1.8 × 10^–3 mm²/s (p =.062 to 1). The U-Net using the imaging combo of DAA at the ADC threshold of 0.6 × 10^–3 mm²/s achieved the highest DSC in the segmentation of AIS lesion. Conclusions: The segmentation performance of U-Net for AIS varies among the input imaging combos and ADC thresholds. The U-Net is optimized by choosing the imaging combo of DAA at an ADC threshold of 0.6 × 10^–3 mm²/s in segmentating AIS lesion with highest DSC. Key Points: • Segmentation performance of U-Net for AIS differs among input imaging combos. • Segmentation performance of U-Net for AIS differs among ADC thresholds. • U-Net is optimized using DAA with ADC = 0.6 × 10^–3mm²/s. © 2023, The Author(s), under exclusive licence to European Society of Radiology.

关键词： Deep Learning Diffusion Magnetic Resonance Imaging Ischemic Stroke Neural Networks, Computer Retrospective Study

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Associations between parental and postnatal metal mixture exposure and developmental delays in a Taiwanese longitudinal birth cohort of preschool children

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Environmental science and Pollution Research 2023年第55期30卷 117360-117372页

作者： Kao, Chi-Sian Fan, Yen-Tzu Wang, Ying-Lin Chen, Yi-Hua Chao, Hsing-Jasmine Lo, Yu-Chun Jiang, Chuen-Bin Chien, Ling-Chu School of Public Health College of Public Health Taipei Medical University Taipei Taiwan Graduate Institute of Environmental Engineering National Taiwan University Taipei Taiwan Neuroscience Research Center Taipei Medical University Taipei Taiwan Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University Taipei Taiwan Department of Pediatric Gastroenterology Hepatology and Nutrition MacKay Children’s Hospital Taipei Taiwan Department of Medicine MacKay Medical College New Taipei City Taiwan Nutrition Research Center Taipei Medical University Hospital Taipei Taiwan

Studies have evaluated the impact of environmental exposure to neurotoxic metals on developmental delays (DDs). However, comprehensive understanding regarding the associations between parental and postnatal exposure to metal mixtures and the occurrence of DDs in offspring is limited. In this study, we assessed the relationships between parental and postnatal exposure to three metals (arsenic [As], cadmium [Cd], and lead [Pb], levels of which were measured in toenails) and suspected DDs (SDDs) in preschool children within a Taiwanese longitudinal birth cohort. In total between 2017 and 2021, 154 pairs of parents and their children under the age of 6 years were recruited, and 462 toenail samples and 154 completed questionnaires were collected. Metal concentrations in toenails were quantified using inductively coupled plasma-mass spectrometry after acid digestion of the toenails. We applied multivariable logistic regression and Bayesian kernel machine regression to evaluate the overall effect and to identify key components of the metal mixture that were associated with the SDD risk. Higher concentrations of As, Cd, and Pb were found in the toenails of the parents of children with SDDs compared with the toenails of the parents of children without SDDs. Our examination of the combined effects of exposure to the metal mixture revealed that As concentration in the father’s toenail and Cd concentration in the mother’s toenail were positively correlated with the risk of SDDs in their offspring. Notably, the effect of exposure to the metal mixture on the risk of SDDs was stronger in boys than in girls. Our findings suggest that parents taking measures to minimize their exposure to metals might enhance their children’s developmental outcomes. © 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

关键词： Arsenic

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Accuracy of a one-dimensional reduction of dynamical systems on networks

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Physical Review E 2022年第2期105卷 024305-024305页

作者： Prosenjit Kundu Hiroshi Kori Naoki Masuda Department of Mathematics State University of New York at Buffalo Buffalo New York 14260-2900 USA Department of Complexity Science and Engineering The University of Tokyo Chiba 277-8561 Japan Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260-5030 USA

Resilience is an ability of a system with which the system can adjust its activity to maintain its functionality when it is perturbed. To study resilience of dynamics on networks, Gao et al. [Nature (London) 530, 307 (2016)] proposed a theoretical framework to reduce dynamical systems on networks, which are high dimensional in general, to one-dimensional dynamical systems. The accuracy of this one-dimensional reduction relies on three approximations in addition to the assumption that the network has a negligible degree correlation. In the present study, we analyze the accuracy of the one-dimensional reduction assuming networks without degree correlation. We do so mainly through examining the validity of the individual assumptions underlying the method. Across five dynamical system models, we find that the accuracy of the one-dimensional reduction hinges on the spread of the equilibrium value of the state variable across the nodes in most cases. Specifically, the one-dimensional reduction tends to be accurate when the dispersion of the node's state is small. We also find that the correlation between the node's state and the node's degree, which is common for various dynamical systems on networks, is unrelated to the accuracy of the one-dimensional reduction.

关键词： Complex systems Dynamics of networks Network resilience

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Visual Control and Mapping for UAV-Based Platform Inspection

Visual Control and Mapping for UAV-Based Platform Inspection

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International Conference on Unmanned Aircraft Systems (ICUAS)

作者： Leonardo A. Fagundes Carlos M. Soria Raquel F. Vassallo Alexandre S. Brandão Department of Electrical Engineering Graduate Program on Computer Science Federal University of Viçosa Viçosa MG Brazil Facultad de Ingeniería Instituto de Automática Universidad Nacional de San Juan Argentine Department of Electric Engineering Federal University of Espirito Santo Vitória ES Brazil

ISBN: (数字)9798331513283

ISBN: (纸本)9798331513290

Autonomous take-off and landing capabilities are crucial in UAV vision-based missions, ensuring adaptive navigation, especially in challenging environments where realtime identification and interaction with a variety of landing platforms are required. In this context, this paper presents a servo-visual controller that uses pattern detection and color segmentation techniques to identify take-off/landing platforms and estimate their current orientation. The proposed system was subjected to experimental validation with four platforms positioned in different orientations, heights, and positions, demonstrating its versatility in various conditions. Our study addresses the Flying Robots Trial League challenge, which emulates mapping and inspection tasks in offshore platforms.

关键词： Visualization Offshore installations Navigation Color Inspection Autonomous aerial vehicles Aircraft Drones Aerospace control

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Deep and shallow data science for multi-scale optical neuroscience

arXiv

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arXiv 2024年

作者： Mishne, Gal Charles, Adam Halıcıoğlu Data Science Institute Department of Electrical and Computer Engineering the Neurosciences Graduate Program UC San Diego 9500 Gilman Drive La Jolla CA92093 United States Department of Biomedical Engineering Kavli Neuroscience Discovery Institute Center for Imaging Science Department of Neuroscience Mathematical Institute for Data Science Johns Hopkins University BaltimoreMD21287 United States

Optical imaging of the brain has expanded dramatically in the past two decades. New optics, indicators, and experimental paradigms are now enabling in-vivo imaging from the synaptic to the cortex-wide scales. To match the resulting flood of data across scales, computational methods are continuously being developed to meet the need of extracting biologically relevant information. In this pursuit, challenges arise in some domains (e.g., SNR and resolution limits in micron-scale data) that require specialized algorithms. These algorithms can, for example, make use of state-of-the-art machine learning to maximally learn the details of a given scale to optimize the processing pipeline. In contrast, other methods, however, such as graph signal processing, seek to abstract away from some of the details that are scale-specific to provide solutions to specific sub-problems common across scales of neuroimaging. Here we discuss limitations and tradeoffs in algorithmic design with the goal of identifying how data quality and variability can hamper algorithm use and dissemination. © 2024, CC BY.

关键词： Neuroimaging

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Droplet digital quantification of nucleic acids with Cas13a 25

Droplet digital quantification of nucleic acids with Cas13a

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25th International Conference on Miniaturized Systems for Chemistry and Life sciences, MicroTAS 2021

作者： Liu, Frank X. Cui, Johnson Q. Yao, Shuhuai Department of Mechanical and Aerospace Engineering The Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong Bioengineering Graduate Program Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong

ISBN: (纸本)9781733419031

The isothermal amplification coupled with CRISPR detection has attracted tremendous interest for the sensitive, specific, and qualitative detection of nucleic acids. We report here a Microfluidics Enabled Digital Isothermal CRISPR-cas13a Assay (MEDICA) which leverages the droplet microfluidics technology to enable recombinase polymerase amplification (RPA) and Cas13a trans-cleavage reporting in individual droplet partitions for absolute quantification. The optimal one-pot MEDICA achieved single nucleic acid molecule detection within 30 min. We applied MEDICA to quantify HPV 16 and 18 viral loads in clinical samples, indicating complete accordance with quantitative polymerase chain reaction (qPCR) results. © 2021 MicroTAS 2021 - 25th International Conference on Miniaturized Systems for Chemistry and Life sciences. All rights reserved.

关键词： Drops

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