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Insights into the Inhibitory Activity and Mechanism of Natural Compounds from Rhinacanthus Nasutus on Α-Glucosidase Through Kinetic, Molecular Docking, and Molecular Dynamics Studies

SSRN

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SSRN 2024年

作者： Le, Thi-Kim-Dung Ene, Felicitas Duong, Thuc-Huy Mulya, Fadjar Chavasiri, Warinthorn Laboratory of Biophysics Institute for Advanced Study in Technology Ton Duc Thang University Ho Chi Minh City Viet Nam Faculty of Pharmacy Ton Duc Thang University Ho Chi Minh City Viet Nam Center of Excellence in Natural Products Chemistry Department of Chemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Department of Chemistry Ho Chi Minh City University of Education Ho Chi Minh City700000 Viet Nam Nanotechnology Engineering Program Faculty of Advanced Technology and Multidiscipline Universitas Airlangga Surabaya60115 Indonesia

Rhinacathin nasutus, commonly found in the tropical regions of Africa and Asia, has demonstrated a range of pharmacological effects, including anticancer, antifungal, anti-inflammatory, anti-Alzheimer, anti-tumor, anti-Parkinson, and hypolipidemic activities. However, reports on how its secondary metabolites inhibit α-glucosidase are scarce. The phytochemical investigation on the stems of Rhinacathin nasuthus resulted in the isolation and identification of a new compound (1) together with nine known metabolites (2−10). Their structures were elucidated by spectroscopic techniques, mass spectrometry and literature values. The absolute configuration of 1 was determined through NOESY data analysis and electronic circular dichroism (ECD) spectroscopy. All isolated compounds were tested for their yeast α-glucosidase inhibitory activity, exhibiting moderate to good activity. Notably, compounds (3), (4), and betulin (8) showed potent activity toward α-glucosidase with IC50 values of 10.8, 18.6, and 6.5 µM, respectively (the positive control, acarbose, IC50 93.63 μM). This study marks the first investigation of α-glucosidase activity for compounds 3 and 4. Therefore, these compounds were chosen for kinetic studies, molecular docking, and molecular dynamics to understand their mechanism. The results from both in vitro and in silico studies suggest that compounds 3 and 4 could be promising candidates for further research in the development of new α-glucosidase inhibitors. © 2024, The Authors. All rights reserved.

关键词： Metabolites

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Phase transition in magic with random quantum circuits

arXiv

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arXiv 2023年

作者： Niroula, Pradeep White, Christopher David Wang, Qingfeng Johri, Sonika Zhu, Daiwei Monroe, Christopher Noel, Crystal Gullans, Michael J. Joint Center for Quantum Information and Computer Science University of Maryland and NIST College ParkMD20742 United States Joint Quantum Institute University of Maryland and NIST College ParkMD20742 United States Chemical Physics Program Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States IonQ Inc. College ParkMD20740 United States Duke Quantum Center Department of Electrical & Computer Engineering Department of Physics Duke University DurhamNC27701 United States

Magic is a property of quantum states that enables universal fault-tolerant quantum computing using simple sets of gate operations. Understanding the mechanisms by which magic is created or destroyed is, therefore, a crucial step towards efficient and practical fault-tolerant computation. We observe that a random stabilizer code subject to coherent errors exhibits a phase transition in magic, which we characterize through analytic, numeric and experimental probes. Below a critical error rate, stabilizer syndrome measurements remove the accumulated magic in the circuit, effectively protecting against coherent errors;above the critical error rate syndrome measurements concentrate magic. A better understanding of such rich behavior in the resource theory of magic could shed more light on origins of quantum speedup and pave pathways for more efficient magic state generation. © 2023, CC BY.

关键词： Random errors

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Transient receptor potential vanilloid 1 inhibition reduces brain damage by suppressing neuronal apoptosis after intracerebral hemorrhage

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Brain Pathology 2024年第5期34卷 e13244-e13244页

作者： Chen, Chien-Cheng Ke, Chia-Hua Wu, Chun-Hu Lee, Hung-Fu Chao, Yuan Tsai, Min-Chien Shyue, Song-Kun Chen, Szu-Fu Department of Physical Medicine and Rehabilitation Cheng Hsin General Hospital Taipei Taiwan Graduate Institute of Gerontology and Health Care Management Chang Gung University of Science and Technology Taoyuan Taiwan Institute of Biomedical Sciences Academia Sinica Taipei Taiwan Department of Neurosurgery Cheng Hsin General Hospital Taipei Taiwan National Taipei University of Nursing and Health Sciences Taipei Taiwan Department of Medical Education Chang Gung Memorial Hospital at Linkou Taoyuan Taiwan Department of Physiology and Biophysics National Defense Medical Center Taipei Taiwan

Intracerebral hemorrhage (ICH) induces a complex sequence of apoptotic cascades and inflammatory responses, leading to neurological impairment. Transient receptor potential vanilloid 1 (TRPV1), a nonselective cation channel with high calcium permeability, has been implicated in neuronal apoptosis and inflammatory responses. This study used a mouse ICH model and neuronal cultures to examine whether TRPV1 activation exacerbates brain damage and neurological deficits by promoting neuronal apoptosis and neuroinflammation. ICH was induced by injecting collagenase in both wild-type (WT) C57BL/6 mice and TRPV1^−/− mice. Capsaicin (CAP;a TRPV1 agonist) or capsazepine (a TRPV1 antagonist) was administered by intracerebroventricular injection 30 min before ICH induction in WT mice. The effects of genetic deletion or pharmacological inhibition of TRPV1 using CAP or capsazepine on motor deficits, histological damage, apoptotic responses, blood–brain barrier (BBB) permeability, and neuroinflammatory reactions were explored. The antiapoptotic mechanisms and calcium influx induced by TRPV1 inactivation were investigated in cultured hemin-stimulated neurons. TRPV1 expression was upregulated in the hemorrhagic brain, and TRPV1 was expressed in neurons, microglia, and astrocytes after ICH. Genetic deletion of TRPV1 significantly attenuated motor deficits and brain atrophy for up to 28 days. Deletion of TRPV1 also reduced brain damage, neurodegeneration, microglial activation, cytokine expression, and cell apoptosis at 1 day post-ICH. Similarly, the administration of CAP ameliorated brain damage, neurodegeneration, brain edema, BBB permeability, and cytokine expression at 1 day post-ICH. In primary neuronal cultures, pharmacological inactivation of TRPV1 by CAP attenuated neuronal vulnerability to hemin-induced injury, suppressed apoptosis, and preserved mitochondrial integrity in vitro. Mechanistically, CAP reduced hemin-stimulated calcium influx and prevented the phosphory

关键词： apoptosis capsaicin intracerebral hemorrhage neuron transient receptor potential vanilloid 1

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Deep evidential regression 20

Deep evidential regression

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Proceedings of the 34th International Conference on Neural Information Processing Systems

作者： Alexander Amini Wilko Schwarting Ava Soleimany Daniela Rus Computer Science and Artificial Intelligence Lab (CSAIL) Massachusetts Institute of Technology (MIT) Harvard Graduate Program in Biophysics

ISBN: (纸本)9781713829546

Deterministic neural networks (NNs) are increasingly being deployed in safety critical domains, where calibrated, robust, and efficient measures of uncertainty are crucial. In this paper, we propose a novel method for training non-Bayesian NNs to estimate a continuous target as well as its associated evidence in order to learn both aleatoric and epistemic uncertainty. We accomplish this by placing evidential priors over the original Gaussian likelihood function and training the NN to infer the hyperparameters of the evidential distribution. We additionally impose priors during training such that the model is regularized when its predicted evidence is not aligned with the correct output. Our method does not rely on sampling during inference or on out-of-distribution (OOD) examples for training, thus enabling efficient and scalable uncertainty learning. We demonstrate learning well-calibrated measures of uncertainty on various benchmarks, scaling to complex computer vision tasks, as well as robustness to adversarial and OOD test samples.

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Correction to: Environmental consequences of interacting effects of changes in stratospheric ozone, ultraviolet radiation, and climate: UNEP Environmental Effects Assessment Panel, Update 2024 (Photochemical & Photobiological sciences, (2025), 24, 3, (357-392), 10.1007/s43630-025-00687-x)

引用

Photochemical and Photobiological sciences 2025年第5期24卷 863-865页

作者： Neale, Patrick J. Hylander, Samuel Banaszak, Anastazia T. Häder, Donat-P. Rose, Kevin C. Vione, Davide Wängberg, Sten-Åke Jansen, Marcel A. K. Busquets, Rosa Andersen, Mads P. Sulbæk Madronich, Sasha Hanson, Mark L. Schikowski, Tamara Solomon, Keith R. Sulzberger, Barbara Wallington, Timothy J. Heikkilä, Anu M. Pandey, Krishna K. Andrady, Anthony L. Bruckman, Laura S. White, Christopher C. Zhu, Liping Bernhard, Germar H. Bais, Alkiviadis Aucamp, Pieter J. Chiodo, Gabriel Cordero, Raúl R. Petropavlovskikh, Irina Neale, Rachel E. Olsen, Catherine M. Hales, Simon Lal, Aparna Lingham, Gareth Rhodes, Lesley E. Young, Antony R. Robson, T. Matthew Robinson, Sharon A. Barnes, Paul W. Bornman, Janet F. Harper, Anna B. Lee, Hanna Calderón, Roy Mackenzie Ossola, Rachele Paul, Nigel D. Revell, Laura E. Wang, Qing-Wei Zepp, Richard G. Environmental Research Center Smithsonian Institution EdgewaterMD United States Centre for Ecology and Evolution in Microbial Model Systems Linnaeus University Kalmar Sweden Unidad Académica de Sistemas Arrecifales Universidad Nacional Autónoma de México Puerto Morelos Mexico Erlangen Germany Department of Biological Sciences and Department of Civil and Environmental Engineering Rensselaer Polytechnic Institute TroyNY United States Department of Chemistry University of Turin Turin Italy Department of Marine Sciences University of Gothenburg Gotheburg Sweden School of Biological Earth and Environmental Sciences Environmental Research Institute University College Cork Cork Ireland Chemical and Pharmaceutical Sciences Kingston University London Kingston Upon Thames United Kingdom Civil Environmental & Geomatic Engineering University College London London United Kingdom Department of Chemistry and Biochemistry California State University NorthridgeCA United States Atmospheric Chemistry Observations and Modeling National Center for Atmospheric Research BoulderCO United States USDA UV-B Monitoring and Research Program Colorado State University Fort. CollinsCO United States Department of Environment and Geography University of Manitoba WinnipegMB Canada Working Group Environmental Epidemiology IUF-Leibniz Research Institute for Environmental Medicine Düsseldorf Germany Department of Environment and Health School of Public Health University of Bielefeld Bielefeld Germany School of Environmental Sciences University of Guelph GuelphON Canada Retired From Eawag Swiss Federal Institute of Aquatic Science and Technology Dübendorf Switzerland Center for Sustainable Systems School for Environment and Sustainability University of Michigan Ann ArborMI United States Climate Research Finnish Meteorological Institute Helsinki Finland Indian Academy of Wood Science Bengaluru India Chemical and Biomolecular Engineering North Carolina State University RaleighN

This work is not a product of the U.S. Government or the U.S. Environmental Protection Agency, and the author is not doing this work in any governmental capacity. This research was not performed or funded by EPA and was not subject to EPA’s quality system requirements. The views expressed in this journal article are those of the author(s) and do not necessarily represent the views or the policies of the U.S. Environmental Protection Agency. The original article has been corrected. © The Author(s), under exclusive licence to the European Photochemistry Association, European Society for Photobiology 2025.

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Enhancing Diagnostic Accuracy for Knee Osteoarthritis Using a Deep Learning Approach

Enhancing Diagnostic Accuracy for Knee Osteoarthritis Using ...

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International Symposium on Applied science 2024, ISAS 2024

作者： Raza, Aquib Ching, Congo Tak Shing Liu, Peng-Ta Phan, Thien-Luan Tran, Ngoc-Luan Nguyen, Ha Anh T. Rameez, Mohammad Li, Hung-Chung Linh, Dao Nguyen Phuong Van Hieu, Nguyen Tran, Trung Nghia National Taiwan University Taipei City10673 Taiwan Research Center for Information Technology Academia Sinica Taipei City11529 Taiwan Graduate Institute of Biomedical Engineering National Chung Hsing University Taichung402 Taiwan Department of Electrical Engineering National Chi Nan University Nantou County Taiwan Advanced Plant and Food Crop Biotechnology Center National Chung Hsing University Taichung402 Taiwan International Doctoral Program in Agriculture National Chung Hsing University Taichung402 Taiwan Fall Prevention Center Department of Physical Medicine & Rehabilitation Changhua Christian Hospital Changhua500 Taiwan Department of Physics and Electronic Engineering University of Science Vietnam National University - Ho Chi Minh City Ho Chi Minh City70000 Viet Nam Department of Computer Science University of York York HeslingtonYO10 5DD United Kingdom Undergraduate Program of Intellectual Creativity Engineering National Chung Hsing University Taichung402 Taiwan Ho Chi Minh City72409 Viet Nam HCMUT Vietnam National University Ho Chi Minh City Thu Duc Ho Chi Minh City71308 Viet Nam

This research introduces a deep learning framework that combines convolutional neural networks with autoencoders to improve the diagnostic accuracy of knee osteoarthritis. The study utilized a publicly available dataset from the Mendeley Data repository, where knee joint images were preprocessed using Contrast Limited Adaptive Histogram Equalization to enhance contrast and ensure consistent image sizing. Initially, an autoencoder was employed in an unsupervised manner to learn compressed representations of the data. These representations were then used to train a CNN to classify knee images into 'healthy' and 'osteoarthritic' categories. The model was trained using an 80:20 split for training and testing data, incorporating early stopping and data augmentation techniques to prevent overfitting and enhance generalization. Performance metrics such as accuracy, precision, recall, and the area under the Receiver Operating Characteristic curve (ROCAUC) were used to evaluate the model, resulting in a high test accuracy of 98.95%. The high precision and recall rates further confirmed the model's robustness in diagnosing KOA. To enhance interpretability, Gradient-weighted Class Activation Mapping (Grad-CAM) was applied to identify critical regions in the images that influenced the model's decisions. Additionally, t-Distributed Stochastic Neighbor Embedding (t-SNE) was used to visualize the high-dimensional encoded features in a two-dimensional space, providing deeper insights into how the model differentiates between classes. The promising results of this deep learning approach suggest its potential for broader applications in medical imaging diagnostics. By providing healthcare professionals with a tool that enhances diagnostic accuracy and operational efficiency, this framework lays the foundation for developing scalable, AI-driven diagnostic systems for various complex medical conditions. © 2025 institute of Physics Publishing. All rights reserved.

关键词： Joints (anatomy)

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Methylation of PLK1 by SET7/9 ensures accurate kinetochore–microtubule dynamics

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Journal of Molecular Cell Biology 2020年第6期12卷 462-476页

作者： Ruoying Yu Huihui Wu Hazrat Ismail Shihao Du Jun Cao Jianyu Wang Tarsha Ward Fengrui Yang Ping Gui Mahboob Ali Lingluo Chu Fei Mo Qi Wang Youjun Chu Jianye Zang Yun Zhao Mingliang Ye Guowei Fang Peng RChen Zhen Dou Xinjiao Gao Wenwen Wang Xing Liu Xuebiao Yao MOE Key Laboratory for Cellular Dynamics&Anhui Key Laboratory for Chemical Biology CAS Center for Excellence in Molecular Cell ScienceHefei National Science Center for Physical Sciences at Microscale&University of Science and Technology of ChinaHefei 230027China BUCM-MSM-USTC Joint Program on Global Health Equity Beijing University of Chinese MedicineBeijing 100029China Department of Physiology Morehouse School of MedicineAtlantaGA 30310USA Harvard Medical School BostonMA 02115USA Dalian Institute for Physical Chemistry Dalian 116023China Shanghai Institute of Biochemistry and Cell Biology Center for Excellence in Molecular Cell ScienceChinese Academy of SciencesShanghai 200031China College of Chemistry and Molecular Engineering Peking UniversityBeijing 100871China

Faithful segregation of mitotic chromosomes requires bi-orientation of sister chromatids, which relies on the sensing of correct attachments between spindle microtubules and kinetochores. Although the mechanisms underlying PLK1 activation have been extensively studied, the regulatory mechanisms that couple PLK1 activity to accurate chromosome segregation are not well understood. In particular, PLK1 is implicated in stabilizing kinetochore–microtubule attachments, but how kinetochore PLK1 activity is regulated to avoid hyperstabilized kinetochore–microtubules in mitosis remains elusive. Here, we show that kinetochore PLK1 kinase activity is modulated by SET7/9 via lysine methylation during early mitosis. The SET7/9-elicited dimethylation occurs at the Lys191 of PLK1, which tunes down its activity by limiting ATP utilization. Overexpression of the non-methylatable PLK1 mutant or chemical inhibition of SET7/9 methyltransferase activity resulted in mitotic arrest due to destabilized kinetochore–microtubule attachments. These data suggest that kinetochore PLK1 is essential for stable kinetochore–microtubule attachments and methylation by SET7/9 promotes dynamic kinetochore–microtubule attachments for accurate error correction. Our findings define a novel homeostatic regulation at the kinetochore that integrates protein phosphorylation and methylation with accurate chromosome segregation for maintenance of genomic stability.

关键词： mitosis PLK1 kinase SET7/9 methylation kinetochore-microtubule attachment

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Microplastic Ingestion by Adult Milkfish Chanos Chanos (Forsskål, 1775) in Aquaculture System: The Case of Butuan Bay, Philippines

SSRN

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SSRN 2023年

作者： Similatan, Kaye M. Arcadio, Cris Gel Loui A. Navarro, Carl Kenneth P. Capangpangan, Rey Y. Bacosa, Hernando P. Environmental Science Graduate Program Department of Biological Sciences College of Science and Mathematics Mindanao State University-Iligan Institute of Technology Iligan9200 Philippines Palawan Bataraza5306 Philippines Mindanao State University-Main Campus Lanao del Sur Marawi9700 Philippines REY Laboratories Research Division Mindanao State University at Naawan Misamis Oriental Naawan9200 Philippines Department of Physical Sciences and Mathematics College of Marine and Allied Sciences Mindanao State University at Naawan Naawan9023 Philippines

The Philippines is an archipelago that relies on marine resources. Butuan Bay in the Philippines supports aquaculture, which can contribute to and can be impacted by plastic pollution. However, the microplastics (MP) in milkfish, an important aquaculture species in the area, are yet to be ascertained. This study determined the prevalence of microplastics in the surrounding seawater and in the stomach of adult milkfish from cages in Butuan and Nasipit in Butuan Bay. Water samples in Nasipit and Butuan contain 0.20 items/L and 1.00 items/L, respectively. MPs in milkfish in Butuan (10.27 items/individual) were significantly higher than in Nasipit (5.40 items/individual). A total of 235 MPs in 29 out of 30 fish samples (97%) from the two sites were detected. The dominant MP shape and color were fiber and blue, respectively. The presence of microplastics in the milkfish may indicate a possible risk to the fish species and human health. © 2023, The Authors. All rights reserved.

关键词： Microplastic

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Built environments for physical activity: a longitudinal descriptive analysis of Sao Paulo city, Brazil

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Cities and Health 2023年第1期7卷 137-147页

作者： Teixeira, Inaian Pignatti Barbosa, João Paulo dos Anjos Souza Barrozo, Ligia Vizeu Hino, Adriano Akira Ferreira Nakamura, Priscila Missaki Andrade, Douglas Roque Mavoa, Suzanne Turrell, Gavin Reis, Rodrigo Siqueira Florindo, Alex Antonio Minas Gerais State University Passos Brazil Study Research and Scientific Support Group Minas Gerais State University Passos Brazil Physical Activity Epidemiology Group University of Sao Paulo São Paulo Brazil Department of Geography School of Philosophy Literature and Human Sciences University of Sao Paulo Sao Paulo Brazil Health Sciences Graduate Program School of Medicine and Life Sciences Pontifical Catholic University of Paraná Curitiba Brazil Federal Institute of Education Science and Technology of South of Minas Gerais- Campus Muzambinho Muzambinho Brazil School of Arts Sciences and Humanities University of Sao Paulo Sao Paulo Brazil Graduate Program in Social Change and Political Participation School of Arts Sciences and Humanities University of Sao Paulo Sao Paulo Brazil Melbourne School of Population & Global Health University of Melbourne Melbourne Australia Victoria Environmental Protection Authority (EPA) VIC Australia Centre for Urban Research RMIT University Melbourne Australia Health Research Institute University of Canberra Canberra Australia People health and Place Unit Prevention Research Center Brown School Washington University in Saint Louis St Louis MO United States Graduate Program in Nutrition in Public Health School of Public Health University of Sao Paulo Sao Paulo Brazil

City policies and plans play an important role in promoting physical activity through changes in the urban design and transportation systems. The objectives of this study were to describe longitudinal changes in the built environment relevant to leisure-time physical activity and active travel in Sao Paulo city, Brazil, between 2015 and 2020;to describe these changes according to regions of the city, census tracts’ income, and buffer zones around the residences of participants in a cohort. Using data from public online libraries, cross-checked with the specific municipal and state secretariats, the following were measured: public squares, parks, sports facilities, community clubs, outdoor gyms, bike paths, train or subway stations, bus terminals, and primary health care units. To quantify these attributes around the residences, four different buffers: 500 m and 1000 m radial buffers and 500 m and 1000 m network buffers were adopted. An increase was observed in outdoor gyms (+109.6%), bike paths (+67.7%), train or subway stations, bus terminals (+15.4%), sports facilities (+12.0%), and public squares (+8.7%). However, the changes differed according to the region, census tract income, and residential area. The results can serve to foster a discussion on the effects of local policies being executed. In addition, this study highlights important disparities in cities through the different levels evaluated. © 2022 Informa UK Limited, trading as Taylor & Francis Group.

关键词： active transportation Built environment cohort inequality leisure-time physical activity monitoring

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Theory and simulations for crowding-induced changes in stability of proteins with applications to λ repressor

arXiv

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arXiv 2020年

作者： Denesyuk, Natalia A. Thirumalai, Dave Biophysics Program Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States Department of Chemistry University of Texas at Austin AustinTX78731 United States

Experiments and theories have shown that when steric interactions between crowding particles and proteins are dominant, which give rise to Asakura-Oosawa depletion forces, then the stabilities of the proteins increase compared to the infinite dilution case. We show using theoretical arguments that the crowder volume fraction (ΦC) dependent increase in the melting temperature of globular proteins, ∆Tm(ΦC) ≈ ΦαC where α = (3νeff1−1). The effective Flory exponent, νeff, relates the radius of gyration in the unfolded state to the number of amino acid residues in the protein. We derive the bound 1.25 ≤ α ≤ 2.0. The theoretical predictions are confirmed using molecular simulations of λ repressor in the presence of spherical crowding particles. Analyses of previous simulations and experiments confirm the predicted theoretical bound for α. We show that the non-specific attractions between crowding particles and amino acid residues have to be substantial to fully negate the enhanced protein stabilities due to intra protein attractive Asakura-Oosawa (AO) depletion potential. Using the findings, we provide an alternate explanation for the very modest (often less than 0.5 Kcal/mol) destabilization in certain proteins in the cellular milieu. Cellular environment is polydisperse containing large and small crowding agents. AO arguments suggest that proteins would be localized between large (sizes exceeding that of the proteins) crowders, which are predicted to have negligible effect on stability. In vitro experiments containing mixtures of crowding particles could validate or invalidate the predictions. © 2020, CC BY.

关键词： Proteins

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