bluuebunny/crossref_metadata_2025_split huggingface dataset:
QSAR studies of quinoline alkaloids camptothecin derivatives for prediction anticancer activity using linear and nonlinear methods
Authors: Mohebbi Shahaboddin , Shafiei Fatemeh , Momeni Isfahani Tahereh , Ahmadi Sabegh Mehdi 
Published: January 2024

AbstractQuinoline alkaloid camptothecin (CPT) derivatives are compounds with a wide range of inhibitory activities and they are the basis of several groups of drugs. CPT is one of the prominent lead compounds in anticancer drug development. It inhibits DNA topoisomerase I (topo I) enzyme and has shown remarkable anticancer activity against lung, colon, rectum, ovarian, breast, and stomach cancers. Quantitative structure–activity relationship (QSAR) is basically a statistical approach correlating the response activity data with descriptors encoding chemical information. In the current research, a QSAR study was performed for modeling and predicting the anticancer activity (pIC50) of 76 CPT derivatives as an inhibitor of DNA topo I using the genetic algorithm multiple linear regression (GA‐MLR) and back propagation artificial neural network (BP‐ANN) methods. The results of this study indicate that the use of constitutional and geometrical descriptors provide good estimate for pIC50. The obtained results of statistical criteria, internal and external validation show the superiority of BP‐ANN model than GA‐MLR to predict the pIC50 values of the investigated compounds. QSAR model developed in this study can be used for design and development of novel potent CPT derivatives and for predicting their anticancer activity.
Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments
Authors: Al‐Kwradi Mubarak , Altarawneh Mohammednoor 
Published: January 2024

AbstractAmino acids, N‐containing compounds, hold a significant importance in various field. Within the biomass energy sector, amino acids constitute a large fraction of the biomass's nitrogen content. As such, it is essential to comprehend their combustion chemistry; most specifically their biomolecular interactions with governing radicals in the pyrolytic and combustion media that prevail during thermal utilization of biomass. Herein, we have employed quantum chemical calculations and reaction rate theory to investigate reactions of a selected set of amino acids with H, CH3, NH2, OH, HO2, and HS radicals. Thermo‐kinetic calculations have been performed to determine the rates of hydrogen abstraction by these six radicals across all possible reaction channels for three specific amino acids: alanine, cysteine, and methionine. The investigation of other amino acids like glycine, threonine, and other models have been carried out for α‐C positions as the most probable abstractable sites. The study also examines the individual effects of different substituents (COOH, NH2, HS, and CH2) and uncovers significant insights. Notably, the presence of the COOH group introduces polar effects that counterintuitively deactivate the thermodynamically favored α‐abstraction pathway. Presented thermo‐kinetic values are anticipated to complement existing biomass kinetic models and to improve current understanding of chemical events that participate in the complex nitrogen transformation reactions in biomass.
Binding interactions of EDCs to human estrogen‐related receptor gamma deciphered by multiple molecular dynamics and energy calculations
Authors: Yang Jiawen , Chen Lin , Huang Xu , Zhao Bing , Wang Ruige 
Published: January 2024

AbstractDichloro‐diphenyl‐trichloroethane (DDT) analogs, classified as environmental endocrine disrupting compounds (EDCs), have been extensively employed as potent insecticides that can cause endocrine system disruption. However, the precise dynamic structural characteristics and interactions between human estrogen‐related receptor gamma (hERRγ) and DDT analogs are not yet fully understood. In this study, we comprehensively investigate the impact of these EDCs (DDT, dichloro‐diphenyl‐dichloroethane (DDD), 2,2‐bis(4‐chlorophenyl)ethanol (DDOH), O,P′‐DDT (2,4′‐DDT), 4,4′‐dichlorobenzophenone (DCBP), and 4‐hydrotamoxifen (4‐OHT) on the structural changes of hERRγ and their interaction mechanisms by employing multiple molecular dynamics (MD) simulations coupled with MM‐PBSA and SIE approaches. The consequence manifested that overall structures of these six complexes did not transform markedly, but these compounds can affect the local hERRγ structure, leading to essential changes in interactions with pivotal residues nearby L268, V313, L309, Y326, and F435. And van der Waals interactions are the key to how these EDCs interact with hERRγ. These outcomes contribute to our comprehension the risks of DDT analogues to human health.
Prevalence and outcomes of upper gastrointestinal bleeding in COVID‐19: A systematic review and meta‐analysis
Authors: Rathore Sawai Singh , Wint Zario Shai , Goyal Aman , Jeswani Bijay Mukesh , Farrukh Ameer Mustafa , Nieto‐Salazar María Alejandra , Thugu Thanmai Reddy , Erva Snigdha , Mehmood Raafay , Toro‐velandia Adriana Carolina , Aneis Hamam , Ratnani Sunny , Al Shyyab Ibrahim Marouf Yasin 
Published: January 2024

AbstractUpper gastrointestinal bleeding (UGIB) in COVID‐19 presents challenges in patient management. Existing studies lack comprehensive review due to varied designs, samples, and demographics. A meta‐analysis can provide valuable insights into the incidence, features, and outcomes of UGIB in COVID‐19. A comprehensive literature search was carried out using several databases. We considered all appropriate observational studies from all over the world. Mantel‐Haenszel odds ratios and associated 95% confidence intervals (CIs) were produced to report the overall effect size using random effect models. Besides, Random effects models were used to calculate the overall pooled prevalence. Funnel plots, Egger regression tests, and Begg‐Mazumdar's rank correlation test were used to appraise publication bias. Data from 21 articles consisting of 26,933 COVID‐19 patients were considered. The pooled estimate of UGIB prevalence in patients admitted with COVID‐19 across studies was 2.10% (95% CI, 1.23–3.13). Similarly, the overall pooled estimate for severity, mortality, and rebleeding in COVID‐19 patients with UGIB was 55% (95% CI, 37.01–72.68), 29% (95% CI, 19.26–40.20) and 12.7% (95% CI, 7.88–18.42) respectively. Further, UGIB in COVID‐19 patients was associated with increased odds of severity (OR = 3.52, 95% CI 1.80–6.88, P = 0.001) and mortality (OR = 2.16, 95% CI 1.33–3.51, P = 0.002) compared with patients without UGIB. No significant publication bias was evident in the meta‐analysis. The results of our study indicate that UGIB in individuals with COVID‐19 is linked to negative outcomes such as severe illness, higher mortality rates, and an increased risk of re‐bleeding. These findings highlight the significance of identifying UGIB as a significant complication in COVID‐19 cases and emphasise the importance of timely clinical assessment and proper treatment.
Fixed‐time dual sliding mode control for linear synchronous motor maglev systems
Authors: Lei Cheng , Lan Yipeng , Xu Zelai , Sun Yunpeng 
Published: January 2024

AbstractA dual fixed‐time terminal sliding mode control strategy is proposed to address the problems of magnetic coupling, end effects and unknown disturbances in linear synchronous motor maglev systems, which ensures that the system tracking trajectory achieves fixed‐time convergence and high accuracy. First, a fixed‐time integral terminal sliding mode surface is designed to obtain the desired dynamic properties and avoid the singularity problem. Second, based on the dynamic sliding mode theory, a second fixed‐time terminal sliding mode surface is designed to weaken the chattering problem in the controller by replacing the discontinuous switching signal with a continuous switching rule. The proposed controller is theoretically proved to be fixed‐time convergent and the convergence time is independent of the initial conditions by means of the Lyapunov function and the fixed‐time convergence theorem. Finally, simulations and experiments are carried out on a linear maglev experimental platform. Compared with the fixed‐time sliding mode control, the simulation and experimental results show that the proposed strategy improves the tracking accuracy by 37.5%, the convergence speed by 33.3%, and the robustness by 42.1%, which has the advantages of fast convergence speed, strong robustness, and weak chattering.
Improved value iteration for nonlinear tracking control with accelerated learning
Authors: Wang Ding , Wang Yuan , Ha Mingming , Ren Jin , Qiao Junfei 
Published: January 2024

AbstractIn this article, an adaptive critic scheme with a novel performance index function is developed to solve the tracking control problem, which eliminates the tracking error and possesses the adjustable convergence rate in the offline learning process. Under some conditions, the convergence and monotonicity of the accelerated value function sequence can be guaranteed. Combining the advantages of the adjustable and general value iteration schemes, an integrated algorithm is proposed with a fast guaranteed convergence, which involves two stages, namely the acceleration stage and the convergence stage. Moreover, an effective approach is given to adaptively determine the acceleration interval. With this operation, the fast convergence of the new value iteration scheme can be fully utilized. Finally, compared with the general value iteration, the numerical results are presented to verify the fast convergence and the tracking performance of the developed adaptive critic design.
Micro‐Acoustic Holograms for Detachable Microfluidic Devices
Authors: Xu Mingxin , Vidler Callum , Wang Jizhen , Chen Xi , Pan Zijian , Harley William S. , Lee Peter V. S. , Collins David J. 
Published: January 2024

AbstractAcoustic microfluidic devices have advantages for diagnostic applications, therapeutic solutions, and fundamental research due to their contactless operation, simple design, and biocompatibility. However, most acoustofluidic approaches are limited to forming simple and fixed acoustic patterns, or have limited resolution. In this study,a detachable microfluidic device is demonstrated employing miniature acoustic holograms to create reconfigurable, flexible, and high‐resolution acoustic fields in microfluidic channels, where the introduction of a solid coupling layer makes these holograms easy to fabricate and integrate. The application of this method to generate flexible acoustic fields, including shapes, characters, and arbitrarily rotated patterns, within microfluidic channels, is demonstrated.
Elucidating the Bioinspired Synthesis Process of Magnetosomes‐Like Fe3O4 Nanoparticles
Authors: Mao Yu , Liu Jizi , Sun Jianfei , Zhao Yifan , An Yuan , Wu Lihe , Feng Haikao , Chen Bo , Chen Ruipeng , Zhang Kai , Li Yan , Huang Xiao , Gu Ning 
Published: January 2024

AbstractIron oxide nanoparticles are a kind of important biomedical nanomaterials. Although their industrial‐scale production can be realized by the conventional coprecipitation method, the controllability of their size and morphology remains a huge challenge. In this study, a kind of synthetic polypeptide Mms6‐28 which mimics the magnetosome protein Mms6 is used for the bioinspired synthesis of Fe3O4 nanoparticles (NPs). Magnetosomes‐like Fe3O4 NPs with uniform size, cubooctahedral shape, and smooth crystal surfaces are synthesized via a partial oxidation process. The Mms6‐28 polypeptides play an important role by binding with iron ions and forming nucleation templates and are also preferably attached to the [100] and [111] crystal planes to induce the formation of uniform cubooctahedral Fe3O4 NPs. The continuous release and oxidation of Fe2+ from pre‐formed Fe2+‐rich precursors within the Mms6‐28‐based template make the reaction much controllable. The study affords new insights into the bioinspired‐ and bio‐synthesis mechanism of magnetosomes.
ADORA2B, transcriptionally suppressing by MYC, promotes ferroptosis of chondrocytes via inhibition of the PI3K/Akt pathway in mice with osteoarthritis
Authors: Li Shen , Han Jiangbo , Cao Jiongzhe , Han Hong , Lu Bin , Wen Tao , Bian Weiguo 
Published: January 2024

AbstractRecent studies have shown that chondrocyte ferroptosis contributes importantly to the pathogenesis of osteoarthritis (OA). However, it is largely unknown how it is regulated. In this study, the data sets GSE167852 and GSE190184 were downloaded from the Gene Expression Omnibus (GEO) database, and 161 differentially expressed genes (DEGs) related to ferroptosis were screened by bioinformatics analysis. Subsequently, ADORA2B was screened as a candidate gene from DEGs, which was significantly upregulated in palmitic acid (PA) treated chondrocytes. CCK‐8, EdU, Western blotting, and ferroptosis‐related kits assays demonstrated that knockdown of ADORA2B constrained ferroptosis and promoted viability of chondrocytes. Overexpression of ADORA2B promoted ferroptosis, while the PI3K/Akt pathway inhibitor LY294002 reversed the promotion of ADORA2B on ferroptosis. Dual‐luciferase reporter gene assay and chromatin immunoprecipitation (ChIP) assays indicated MYC was a transcription suppressor of ADORA2B, and overexpression of MYC promoted the viability, and inhibited the ferroptosis of chondrocytes, while ADORA2B overexpression abated the promotion of MYC on chondrocyte viability and the inhibition on ferroptosis. In vivo experiments showed that MYC overexpression alleviated cartilage tissue damage in OA mice, which was able to reversed by ADORA2B overexpression. In summary, ADORA2B, transcriptionally suppressing by MYC, promotes ferroptosis of chondrocytes via inhibition of the PI3K/Akt pathway. Thus, ADORA2B can be used as a potential treatment target for ferroptosis‐related diseases.
Prevention of surface defects in calendered poly(vinyl chloride) sheets using a succinate‐capped poly(caprolactone) additive
Authors: Rideout Andrew , Panchal Kushal , Maric Milan , Leask Richard , Nicell Jim 
Published: January 2024

AbstractSurface defects known as “gas checks” often mar the surfaces of poly(vinyl chloride) (PVC) calendered films. These defects are typically prevented through changes in the calender operating parameters, a costly exercise which also limits the sheet thickness and the production rate. Adding a low concentration of poly(caprolactone) (PCL)‐based star‐shaped compound can eliminate gas check defects in PVC calendering. The effects of a triheptylsuccinate‐terminated PCL with a PCL triol core and number average molecular weight of 540 g/mol (i.e., PCL540‐[(succ)‐C7]3) has been investigated on the material, thermal, and processing properties of PVC blends containing diisononyl phthalate (DINP) as a primary plasticizer and PCL540‐[(succ)‐C7]3 in low quantities (i.e., 0, 5, or 10 parts per hundred rubber (phr)) as a secondary plasticizer and processing aid. The most significant differences between PVC blends containing PCL540‐[(succ)‐C7]3 and those without are in the rheological properties of the PVC blends at higher temperatures and lower angular frequencies. Under these conditions, PVC blends containing 10 phr of PCL540‐[(succ)‐C7]3 have a complex viscosity nearly three times higher than those containing only DINP. PVC/PCL540‐[(succ)‐C7]3 blends had comparable tensile properties to those containing only DINP, with no significant change in maximum elongation and a small but significant increase of 28% in maximum stress. The addition of PCL540‐[(succ)‐C7]3 made it possible to produce calendered films without gas checks that were twice as thick as those produced in its absence. In addition to reduced wastage of marred films, the increased calender operating range for PVC films containing PCL540‐[(succ)‐C7]3 has the potential to significantly reduce energy costs for the calendering of thick PVC films.
Studies of the Ecology of the Benguela Current Upwelling System: The TRAFFIC Approach
Authors: Martin Bettina , Auel Holger , Bode-Dalby Maya , Dudeck Tim , Duncan Sabrina , Ekau Werner , Fock Heino O. , Hagen Wilhelm , Heinatz Knut , Kaufmann Manfred J. , Koppelmann Rolf , Lamont Tarron , Louw Deon , Moloto Tebatso , Sell Anne F. , Thomalla Sandy , van der Lingen Carl D. 
Published: January 2024

AbstractUnder the umbrella of SPACES (Science Partnerships for the Adaptation to Complex Earth System Processes in Southern Africa), several marine projects have been conducted to study the coastal upwelling area off southwestern Africa, the Benguela Upwelling System (BUS). The BUS is economically important for the bordering countries due to its large fish stocks. We present results from the projects GENUS and TRAFFIC, which focused on the biogeochemistry and biology of this marine area. The physical drivers, the nutrient distributions, and the different ecosystem components were studied on numerous expeditions using different methods. The important aspects of the ecosystem, such as key species and food web complexity were studied for a later evaluation of trophic transfer efficiency and to forecast possible changes in this highly productive marine area. This chapter provides a literature review and analyses of own data of the main biological trophic components in the Benguela Upwelling System gathered during two cruises in February/March 2019 and October 2021.
Façade Fires in High-Rise Buildings: Challenges and Artificial Intelligence Solutions
Authors: Sharma Ankit , Zhang Tianhang , Dwivedi Gaurav 
Published: January 2024

AbstractIn recent decades, there has been an increased demand for tall buildings to meet the needs of modern urbanization. However, the construction challenges and greater fuel loads involved have resulted in frequent fire incidents, causing significant losses in terms of life and property. This has led engineers and researchers around the world to develop safety measures. Therefore, it is essential to comprehend the physics behind fire and smoke propagation in high-rise buildings and take steps to prevent their future occurrence. This also greatly aids in achieving sustainable development goals (SDGs) of the Paris Agreement, specifically goal 11, i.e., make cities and human settlements inclusive, safe, resilient, and sustainable. This chapter presents an overview of characteristics for understanding high-rise building fires with a particular focus on façades. It has been further divided into different sections. First, basic terminology of façades and fire growth curve is discussed followed by design fire scenarios. Next, characteristics and mechanisms of façade fires are explained. Finally, the solution to adopt artificial intelligence (AI)/deep learning technologies for early warning and fire risk assessment is introduced. AI can be used to simulate fire scenarios, helping architects and engineers design efficient fire safety systems.
Urban Drainage Infrastructures Toward a Sustainable Future
Authors: Ferdowsi Ahmad , Behzadian Kourosh 
Published: January 2024

AbstractUrban drainage infrastructures (UDIs), as one of the main urban infrastructures, serve some important functions in urban areas and can be considered vital to reach the global goals that were set out by the United Nations to tackle current problems and make a more sustainable future. However, climate change and other drivers such as population growth, infrastructure aging, and rapid urbanization are exerting pressure on UDIs. This can not only undermine the expected performance of UDIs but also deviate from their role in the global goals. This chapter aims to shed light on the probable impacts of climatic change, urbanization, etc., on UDIs, and to propose measures to make them more resilient. Urbanization and climate change can have different negative impacts on deteriorating the performance of UDIs through an increase in flood risk and water pollution-related problems, which highlight the significance of incorporating these stressors into any adaptation and rehabilitation strategies in UDIs.
From shockwaves to the gravitational memory effect
Authors: He Temple , Raclariu Ana-Maria , Zurek Kathryn M. 
Published: January 2024

Abstract
We study the relationship between shockwave geometries and the gravitational memory effect in four-dimensional asymptotically flat spacetime. In particular, we show the ’t Hooft commutation relations of shockwave operators are equivalent to the commutation relation between soft and Goldstone modes parametrizing a sector of the gravitational phase space. We demonstrate this equivalence via a diffeomorphism that takes a shockwave metric to a metric whose transverse traceless component is the gravitational memory. The shockwave momentum in ’t Hooft’s analysis is related to the soft graviton mode, which is responsible for the memory effect, while the shift in the shockwave position is related to the Goldstone mode. This equivalence opens new directions to utilize the gravitational memory effect to explore the observational implications of shockwave geometries in flat space.
Handwerkschirurgie im frühen 17. Jahrhundert. Das Praxisjournal eines Münsteraner Barbiers
Authors: Stolberg Michael 
Published: January 2024

ZusammenfassungDer Beitrag stellt das Praxisjournal eines Münsteraner Barbiers vor, in dem dieser rund 950 Fälle verzeichnete, die zwischen 1602 und 1614 in seine Behandlung kamen. Gestützt auf diese Quelle, untersucht er die Klientel, die Behandlungsanlässe und die Honorarforderungen eines handwerklich gebildeten Wundarztes im frühen 17. Jahrhundert.
Künstliche Intelligenz und sichere Gesundheitsdatennutzung im Projekt KI-FDZ: Anonymisierung, Synthetisierung und sichere Verarbeitung für Real-World-Daten
Authors: Prasser Fabian , Riedel Nico , Wolter Steven , Corr Dörte , Ludwig Marion 
Published: January 2024

ZusammenfassungDie zunehmende Digitalisierung des Gesundheitswesens ist verbunden mit einem stetig wachsenden Datenvolumen, das durch Sekundärnutzung wertvolle Erkenntnisse über Diagnostik, Behandlungsprozesse und die Versorgungsqualität liefern kann. Das Forschungsdatenzentrum Gesundheit (FDZ) soll hierfür eine Infrastruktur bereitstellen. Dabei sind sowohl der Schutz der Privatsphäre der Patientinnen und Patienten als auch optimale Auswertungsmöglichkeiten von zentraler Bedeutung. Künstliche Intelligenz (KI) bietet hierfür ein doppeltes Potenzial. Zum einen ermöglichen Methoden des Machine Learning die Verarbeitung großer Datenmengen und die Analyse komplexer Zusammenhänge. Zum anderen können mithilfe von KI erzeugte synthetische – also künstliche – Daten die Privatsphäre schützen.In diesem Beitrag wird das Projekt KI-FDZ vorgestellt, welches innovative Technologien erforscht, die eine sichere Bereitstellung von Sekundärdaten für Forschungszwecke gewährleisten können. Es wird ein mehrschichtiger Ansatz untersucht, bei dem Maßnahmen auf Datenebene auf unterschiedliche Weise mit der Verarbeitung in sicheren Umgebungen kombiniert werden können. Dazu werden unter anderem Anonymisierungs- und Synthetisierungsmethoden anhand von 2 konkreten Anwendungsbeispielen evaluiert. Zudem wird untersucht, wie das Erstellen von Pipelines für maschinelles Lernen und die Ausführung von KI-Algorithmen in sicheren Umgebungen gestaltet werden können. Vorläufige Ergebnisse deuten darauf hin, dass mit diesem Ansatz ein hohes Maß an Schutz bei gleichzeitig hoher Datenvalidität erreicht werden kann. Der im Projekt untersuchte Ansatz kann ein wichtiger Baustein für die sichere Sekundärnutzung von Gesundheitsdaten sein.