bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Biological Evaluation of Benzoxazolone−Thiosemicarbazide, 1,2,4‐Triazole, 1,3,4‐Thiadiazole Derivatives as Cholinesterase Inhibitors
Authors: Koçak Aslan Ebru , Sağlık Begüm Nurpelin , Özkay Yusuf , Palaska Erhan 
Published: September 2023

AbstractIn this study, a new series of benzoxazolone−thiosemicarbazide/1,2,4‐triazole/1,3,4‐thiadiazole hybrids were designed and synthesized. The structures of novel compounds were elucidated by spectral methods (IR, 1H‐NMR, 13C‐NMR, ESI‐MS) and elemental analyses. Acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibition activity of the compounds were investigated using in vitro Ellman method using donepezil and tacrin as the standards. Although none of compounds showed significant inhibitor activity on BuChE, compounds 2 c, 3 a, 4 a and 5 b displayed good inhibitory activities on AChE with IC50 values of 0.031, 0.049, 0.117 and 0.085 μg/mL, respectively. Molecular docking studies were carried out performed to the interactions with the active site of the enzyme (PDB:4EY7) and enzyme kinetics studies were performed for the most potent AChE inhibitor compound 2 c.
Surfactant‐Mediated Synthesis of Methylene Bridged 6‐Aminouracils: Development of a Greener Protocol, Water Remediation and Preliminary Biological Screening
Authors: Mal Susital , Das Subrata 
Published: September 2023

AbstractHerein, we describe a surfactant‐catalyzed green methodology for electrophilic substitution reaction of 6‐aminouracil derivatives with various aldehydes that were neither reported earlier nor produced using conventional routes. Optimized results show the importance of anionic surfactant (SDS) on the reaction between hydrophilic and hydrophobic compounds in aqueous medium. All synthesized compounds were characterized by various spectroscopic methods like FTIR, NMR, HRMS, and SC‐XRD. Furthermore, the surfactant remediation from the reaction mixture was done using graphene oxide (GO). The results from batch‐adsorption studies indicate prominent sorption of SDS onto the surface of GO with an adsorption efficiency of ~84.9 %. The SDS adsorbed onto GO were analyzed using UV‐vis, FT‐IR, Raman, and HRTEM analysis. Next, the synthesized compounds were screened for their potential anti‐SARS‐CoV2 activity due to their structural resemblance with pyrimidine analogs acting as anti‐viral agents. The in‐silico results indicate that the synthesized compounds exhibit the highest inhibitory activity towards RdRp with binding energy −9.55 kcal/mol. In contrast, Remdesivir showed only −6.45 kcal/mol. In addition, upon preliminary screening of the compounds for possible antimicrobial activity (antifungal and anti‐leishmanial), 4 bf showed moderately high inhibitory activity with IC50 values of 205.48 μM and 124.97 μM for fungal and leishmanial strains, respectively.
Antioxidant Activity, Molecular Docking and Quantum Studies of New Bis‐Schiff Bases Based on Benzyl Phenyl Ketone Moiety
Authors: Ahmad Rashid , Alam Aftab , Khan Momin , Ali Tahseen , Elhenawy Ahmed A. , Ahmad Manzoor 
Published: September 2023

AbstractIn the current research work novel bis‐Schiff base products of benzyl phenyl ketone nucleus were synthesized via two step reactions in excellent yields. Using FTIR, EI‐MS and 1H‐NMR spectroscopic procedures, the structures of synthesized derivatives were confirmed and finally evaluated them for DPPH free radical scavenging activity. In the synthetic series, compounds 2 c (IC50=26.11±0.12 μM), 2 b (IC50=30.33±0.22 μM), 2 d (IC50=38.19±0.65 μM), and 2 a (IC50=40.12±0.42 μM) exhibited excellent activity better than standard drug ascorbic acid (IC50=44.01±1.41 μM) while the rest of derivatives revealed good to moderate activity. Frontier molecular orbitals, like HOMO and LUMO, which show charge transfer from molecule to biological transfer, and MEP maps, which show the chemically reactive zone suited for drug action, are calculated using DFT study. Non bonding orbitals (NBO), the electron localization function (ELF) and atoms in molecule (AIM) charges is also calculated. Strong hydrogen bonding interactions with crucial amino acid residues of the peroxidase structure are revealed by the molecular docking analysis of the drug with DPPH for efficient inhibition.
Structural Features, Emission Analysis, and Covalency Comparison of Neodymium Acylpyrazolone Complexes using Oscillator Strengths, Covalency and Judd‐Ofelt Parameters**
Authors: Travadi Maitrey , Jadeja Rajendrasinh N. , Butcher Ray J. 
Published: September 2023

AbstractThree distorted square antiprismatic eight coordinated neodymium acylpyrazolone complexes were synthesized having the compositions [Nd(L1)3(H2O)(EtOH)] (NdL1), [Nd(L2)3(H2O)(EtOH)] (NdL2), and [Nd(L3)3(H2O)(EtOH)] (NdL3). The structure of all three complexes was examined using ESI‐mass, FT‐IR, and thermogravimetric methods. According to the single crystal analysis of NdL1, the complex was found eight‐coordinated (NdO8) with a distorted square antiprismatic geometry. A powder XRD pattern confirmed a similar structural arrangement of the other two complexes. In electronic absorption spectra, the transition 4G5/2←4I9/2, which is close to the centre of the visible spectrum (~17,500 cm−1), exhibits hypersensitivity, which stands out in stark contrast to the behaviour of many other typically weak and reliably unchanging, typical 4f–4f transitions. Through a comparative analysis of calculated oscillator strength, Judd‐Ofelt parameters, root mean square deviation, radiative lifetime and covalency parameters in various solvents, hypersensitivity, symmetry characteristics, and covalency have been thoroughly investigated. The promotion of 4f–4f electric‐dipole intensity has been found to be particularly successful with ethanol, pyridine, DMF, and DMSO. Utilizing Judd‐Ofelt Ω4 values and Hirshfeld analysis, long‐range secondary π⋅⋅⋅π stacking or H‐bonding interactions were investigated. The intensity of emission spectra, quantum yield, stokes shift, and antenna effect energy diagram was examined using solid‐state emission spectra.
Synthesis of Gluco‐Alkynones via a Carbonylative Coupling Reaction Using 1‐Iodoglucal
Authors: Paschoalin Caio , Toledo Mônica F. Z. J. , Veríssimo Dayane , Hornink Milene M. , Pimenta Daniel C. , Stefani Hélio A. 
Published: September 2023

AbstractHerein, we report a simple and efficient synthesis of gluco‐alkynones obtained through the carbonylative coupling reaction of 1‐iodoglucal, catalyzed by palladium. A broad range of gluco‐alkynones were prepared with various aromatic aryl‐ and heteroaryl‐substituted alkynes. The reaction proved to be limiting for alkyl and propargyl acetylenes. Reactions occur within short times and in moderate to excellent yields.
Manganese Amplifies Photoinduced ROS in Toluidine Blue Carbon Dots to Boost MRI Guided Chemo/Photodynamic Therapy
Authors: Chu Dongchuan , Qu Hang , Huang Xueping , Shi Yu , Li Ke , Lin Wenzheng , Xu Zhuobin , Li Dandan , Chen Hao , Gao Lizeng , Wang Wei , Wang Huihui 
Published: September 2023

AbstractThe contrast agents and tumor treatments currently used in clinical practice are far from satisfactory, due to the specificity of the tumor microenvironment (TME). Identification of diagnostic and therapeutic reagents with strong contrast and therapeutic effect remains a great challenge. Herein, a novel carbon dot nanozyme (Mn‐CD) is synthesized for the first time using toluidine blue (TB) and manganese as raw materials. As expected, the enhanced magnetic resonance (MR) imaging capability of Mn‐CDs is realized in response to the TME (acidity and glutathione), and r1 and r2 relaxation rates are enhanced by 224% and 249%, respectively. In addition, the photostability of Mn‐CDs is also improved, and show an efficient singlet oxygen (1O2) yield of 1.68. Moreover, Mn‐CDs can also perform high‐efficiency peroxidase (POD)‐like activity and catalyze hydrogen peroxide to hydroxyl radicals, which is greatly improved under the light condition. The results both in vitro and in vivo demonstrate that the Mn‐CDs are able to achieve real‐time MR imaging of TME responsiveness through aggregation of the enhanced permeability and retention effect at tumor sites and facilitate light‐enhanced chemodynamic and photodynamic combination therapies. This work opens a new perspective in terms of the role of carbon nanomaterials in integrated diagnosis and treatment of diseases.
Effect of Secondary Heat Treatment after a Washing on the Electrochemical Performance of Co‐Free LiNi0.975Al0.025O2 Cathodes for Li‐Ion Batteries
Authors: Välikangas Juho , Laine Petteri , Hu Tao , Tynjälä Pekka , Selent Marcin , Molaiyan Palanivel , Jürgen Kahr , Lassi Ulla 
Published: September 2023

AbstractThe steadily growing electric vehicle market is a driving force in low‐cost, high‐energy‐density lithium‐ion battery development. To meet this demand, LiNi0.975Al0.025O2 (LNA), a high‐energy‐density and cobalt‐free cathode material, has been developed using a low‐cost and efficient co‐precipitation and lithiation process. This article explores how further processing (i.e., washing residual lithium from the secondary particle surface and applying a secondary heat treatment at 650 °C) changes the chemical environment of the surface and the electrochemical performance of the LNA cathode material. After washing, a nonconductive nickel oxide (NiO) phase is formed on the surface, decreasing the initial capacity in electrochemical tests, and suppressing high‐voltage (H2) to (H3) phase transition results in enhanced cycle properties. Furthermore, the secondary heat treatment re‐lithiates surface NiO back to LNAand increases the initial capacity with enhanced cycle properties. Electrochemical tests are performed with the cells without tap charge to suppress the H2 to H3 phase transition. Results reveal that avoiding charging cells at a high voltage for a long time dramatically improves LNA's cycle life. In addition, the gas analysis tests performed during charge and discharge to reveal how the amount of residual lithium compounds on the surface affects gas formation are studied.
Glucosylated Hybrid TiO2/Polymer Nanomaterials for Actively Targeted Sonodynamic Therapy of Cancer
Authors: Zlotver Ivan , Sosnik Alejandro 
Published: September 2023

AbstractSonodynamic therapy (SDT) is an anti‐cancer therapeutic strategy based on the generation of reactive oxygen species (ROS) upon local ultrasound (US) irradiation of sono‐responsive molecules or nanomaterials that accumulate in the tumor. In this work, the sonodynamic efficiency of sono‐responsive hybrid nanomaterials composed of amorphous titanium dioxide and an amphiphilic poly(ethylene oxide)‐b‐poly(propylene oxide) block copolymer is synthesized, fully characterized, and investigated both in vitro and in vivo. The modular and versatile synthetic pathway enables the control of the nanoparticle size between 30 and 300 nm (dynamic light scattering) and glucosylation of the surface for active targeting of tumors overexpressing glucose transporters. Studies on 2D and 3D rhabdomyosarcoma cell cultures reveal a statistically significant increase in the sonodynamic efficiency of glucosylated hybrid nanoparticles with respect to unmodified ones. Using a xenograft rhabdomyosarcoma murine model, it is demonstrated that by tuning the nanoparticle size and surface features, the tumor accumulation is increased by ten times compared to main off‐target clearance organs such as the liver. Finally, the SDT of rhabdomyosarcoma‐bearing mice is investigated with 50‐nm glucosylated nanoparticles. Findings evidence a dramatic prolongation of the animal survival and tumor volumes 100 times smaller than those treated only with ultrasound or nanoparticles.
A Self‐Adaptive and Regenerable Hydrogel Interfacial Evaporator with Adjustable Evaporation Area for Solar Water Purification
Authors: Liu Yue , Tian Ye , Liu Na , Zhao Shuaiheng , Zhai Huajun , Ji Jiujiang , Cao Wenqing , Tao Lei , Wei Yen , Feng Lin 
Published: September 2023

AbstractSolar‐driven interfacial evaporation is a potential water purification solution. Here, a novel regenerable hydrogel interfacial evaporator is designed with tunable water production. Such an evaporator is fabricated by readily mixing hydroxypropyl chitosan (HPCS) and dibenzaldehyde‐functional poly(ethylene glycol) (DF‐PEG) at ambient conditions. Dynamic Schiff base bonds bestow on the HPCS/DF‐PEG hydrogel (HDH) evaporator self‐adaptivity and pH responsiveness. The as‐prepared HDH is enabled to spontaneously change shape to adapt to different molds, endowing the evaporator with adjustable evaporation area. The water production performance of the intelligent evaporator is first evaluated using tunable evaporation index (TEI, the tunable evaporated water mass per hour), which can be altered from 0 kg h−1 to 3.21 kg h−1 under one sun. Besides, the large‐scale evaporator can be expediently fabricated by virtue of the self‐adaptivity. Benefiting from the pH responsiveness, the HDH evaporator is successfully regenerated with the removal of organic dye by the liquefaction‐dialysis‐regeneration operations. Meanwhile, the re‐created evaporator maintains the self‐adaptive characteristic and almost constant water evaporation rate compared to that of the initial evaporator. Therefore, this distinctive concept provides a facile strategy to develop smart and recyclable solar‐driven interfacial evaporators for flexible water purification.
Revealing a Double‐Volcano‐Like Structure‐Activity Relationship for Substitution‐Functionalized Metal‐Phthalocyanine Catalysts toward Electrochemical CO2 Reduction
Authors: Zhu Weiwei , Liu Suqin , Zhao Kuangmin , Ye Guanying , Huang Kui , He Zhen 
Published: September 2023

AbstractElectron‐donating/‐withdrawing groups (EDGs/EWGs) substitution is widely used to regulate the catalytic performance of transition‐metal phthalocyanine (MPc) toward electrochemical CO2 reduction, but the corresponding structure‐activity relationships and regulation mechanisms are still ambiguous. Herein, by investigating a series of substitution‐functionalized MPc (MPc‐X), this work reveals a double‐volcano‐like relationship between the electron‐donating/‐withdrawing abilities of the substituents and the catalytic activities of MPc‐X. The weak‐EDG/‐EWG substitution enhances whereas the strong‐EDG/‐EWG substitution mostly lowers the CO selectivity of MPc. Experimental and calculation results demonstrate that the electronic properties of the substituents influence the symmetry and energy of the highest occupied molecular orbitals of MPc‐X, which in turn determine the CO2 adsorption/activation and lead to diverse CO2 reduction pathways on the EWG or EDG substituted MPc via different CO2 adsorption modes. This work provides mechanism insights that could be guidance for the design and regulation of molecular catalysts.
Electron Transport Layer Engineering Induced Carrier Dynamics Optimization for Efficient Cd‐Free Sb2Se3 Thin‐Film Solar Cells
Authors: Luo Ping , Imran Tahir , Ren Dong‐Lou , Zhao Jun , Wu Ke‐Wen , Zeng Yu‐Jia , Su Zheng‐Hua , Fan Ping , Zhang Xiang‐Hua , Liang Guang‐Xing , Chen Shuo 
Published: September 2023

AbstractAntimony selenide (Sb2Se3) is a highly promising photovoltaic material thanks to its outstanding optoelectronic properties, as well as its cost‐effective and eco‐friendly merits. However, toxic CdS is widely used as an electron transport layer (ETL) in efficient Sb2Se3 solar cells, which largely limit their development toward market commercialization. Herein, an effective green Cd‐free ETL of SnOx is introduced and deposited by atomic layer deposition method. Additionally, an important post‐annealing treatment is designed to further optimize the functional layers and the heterojunction interface properties. Such engineering strategy can optimize SnOx ETL with higher nano‐crystallinity, higher carrier density, and less defect groups, modify Sb2Se3/SnOx heterojunction with better interface performance and much desirable “spike‐like” band alignment, and also improve the Sb2Se3 light absorber layer quality with passivated bulk defects and prolonged carrier lifetime, and therefore to enhance carrier separation and transport while suppressing non‐radiative recombination. Finally, the as‐fabricated Cd‐free Mo/Sb2Se3/SnOx/ITO/Ag thin‐film solar cell exhibits a stimulating efficiency of 7.39%, contributing a record value for Cd‐free substrate structured Sb2Se3 solar cells reported to date. This work provides a viable strategy for developing and broadening practical applications of environmental‐friendly Sb2Se3 photovoltaic devices.
Investigation of terrain and wake effects on the performance of wind farms in complex terrain using numerical and experimental data
Authors: Castellani Francesco , Astolfi Davide , Mana Matteo , Piccioni Emanuele , Becchetti Matteo , Terzi Ludovico 
Published: September 2023

AbstractIn this work, the combination effects on wind turbine performances of wakes and terrain‐driven flow are investigated. The test case is a subcluster of four turbines from a wind farm sited in southern Italy in a very complex terrain. The layout, the inter‐turbine distance and the wind rose result in a challenging performance scenery. The subcluster is analyzed, when the wind blows from the west, through computational fluid dynamics numerical simulations and experimental supervisory control and data acquisition data mining. Two wind intensity regimes and several simulation setups are employed. It is shown that the main effect of the terrain is the northward distortion of the wake of the upstream turbine. This explains the non‐trivial yawing patterns of the cluster and the fact that the wake line affects the overall performances of the subcluster less than it would do in flat terrain. It is further shown that the presence of the rest of the subcluster in operation southward deviates the wake line of the upstream turbine. The dependency on wind intensity of these directional distortions allows to estimate the relative importance of wakes and terrain‐driven flow. A bijective feedback between models and data is established and a convincing framework is constructed, for separating and assessing the effect of the terrain and of the single and multiple wake. Copyright © 2017 John Wiley & Sons, Ltd.
Imaging and monitoring of granzyme B in the immune response
Authors: Li Xiangxia , Chen Guiyuan , Wu Kecheng , Zheng Haocheng , Tian Zuotong , Xu Ze , Zhao Weidong , Weng Jianping , Min Yuanzeng 
Published: September 2023

AbstractSignificant progress has been made in tumor immunotherapy that uses the human immune response to kill and remove tumor cells. However, overreactive immune response could lead to various autoimmune diseases and acute rejection. Accurate and specific monitoring of immune responses in these processes could help select appropriate therapies and regimens for the patient and could reduce the risk of side effects. Granzyme B (GzmB) is an ideal biomarker for immune response, and its peptide substrate could be coupled with fluorescent dyes or contrast agents for the synthesis of imaging probes activated by GzmB. These small molecules and nanoprobes based on PET, bioluminescence imaging, or fluorescence imaging have proved to be highly GzmB specific and accuracy. This review summarizes the design of different GzmB‐responsive imaging probes and their applications in monitoring of tumor immunotherapy and overreactive immune response.This article is categorized under:
Diagnostic Tools > In Vivo Nanodiagnostics and Imaging
Weak Supervision and Clustering-Based Sample Selection for Clinical Named Entity Recognition
Authors: Sun Wei , Ji Shaoxiong , Denti Tuulia , Moen Hans , Kerro Oleg , Rannikko Antti , Marttinen Pekka , Koskinen Miika 
Published: September 2023

AbstractOne of the central tasks of medical text analysis is to extract and structure meaningful information from plain-text clinical documents. Named Entity Recognition (NER) is a sub-task of information extraction that involves identifying predefined entities from unstructured free text. Notably, NER models require large amounts of human-labeled data to train, but human annotation is costly and laborious and often requires medical training. Here, we aim to overcome the shortage of manually annotated data by introducing a training scheme for NER models that uses an existing medical ontology to assign weak labels to entities and provides enhanced domain-specific model adaptation with in-domain continual pretraining. Due to limited human annotation resources, we develop a specific module to collect a more representative test dataset from the data lake than a random selection. To validate our framework, we invite clinicians to annotate the test set. In this way, we construct two Finnish medical NER datasets based on clinical records retrieved from a hospital’s data lake and evaluate the effectiveness of the proposed methods. The code is available at https://github.com/VRCMF/HAM-net.git.
Development of AR Interactive Components for Positive Behavioral Interventions and Supports
Authors: Seta Luciano , Goei Sui Lin , Chiazzese Giuseppe , Arrigo Marco , Farella Mariella , Tosto Crispino , Chifari Antonella , Domínguez Ana , Mangina Eleni 
Published: September 2023

AbstractThis chapter reflects the research conducted for the development of Augmented Reality (AR) interactive components for Positive Behavioral Interventions and Supports (PBIS) involving the development of an AR mobile app from the basic principles to the software prototype. The research lays the foundations for introducing AR into a new teaching and learning context based on the teaching of behavior according to the PBIS framework. PBIS is a preventative approach for decreasing problem behavior and improving the instruction of expected behaviours, organization of consequence systems, redesign of environmental settings, and use of evidence-based practices. The main aim of this chapter is to introduce the PBIS–AR mobile app and provide an overview of the development process integrating AR with the requirements of PBIS practice. After a short reference to PBIS, the concept underlying the development of the PBIS–AR app is presented. The concept is based on the definition of a new theoretical paradigm that integrates AR and behavioural learning creating an augmented space that we have called Augmented Reality Behavioral Learning Space (AR–BLS). The chapter further introduces the structure of the behavioural lessons, designed to instruct learners according to the school behavioral values, and presents the PBIS–AR app architecture as a component of the AR PBIS ecosystem. It illustrates the different components of this ecosystem together with the AR solutions adopted.
SMEFT goes dark: Dark Matter models for four-fermion operators
Authors: Cepedello Ricardo , Esser Fabian , Hirsch Martin , Sanz Veronica 
Published: September 2023

Abstract
We study ultra-violet completions for d = 6 four-fermion operators in the standard model effective field theory (SMEFT), focusing on models that contain cold dark matter candidates. Via a diagrammatic method, we generate systematically lists of possible UV completions, with the aim of providing sets of models, which are complete under certain, well specified assumptions. Within these lists of models we rediscover many known DM models, as diverse as R-parity conserving supersymmetry or the scotogenic neutrino mass model. Our lists, however, also contain many new constructions, which have not been studied in the literature so far. We also briefly discuss how our DM models could be constrained by reinterpretations of LHC searches and the prospects for HL-LHC and future lepton colliders.