bluuebunny/crossref_metadata_2025_split huggingface dataset:
Experimental and modeling studies of IPDI‐based polyurea elastomers – The role of hard segment fraction
Authors: Tzelepis Demetrios A. , Suzuki Jorge , Su Yi Feng , Wang Yiyu , Lim Yong Chae , Zayernouri Mohsen , Ginzburg Valeriy V. 
Published: January 2023

AbstractSegmented polyureas (PUa) are industrially important class of polymers widely used in coatings, sealant, and adhesive applications. Here, we report synthesis, characterization, and modeling of Isophorone Diisocyanate‐Diethyl‐Toluene‐Diamine‐Polyether amine (IPDI‐DETDA‐PO PUa) with varied hard segment contents of 20, 30, and 40 weight percent. For each of the three materials, we study its structure and phase behavior using FTIR, DSC, and TEM, and clearly show the presence of microphase separation between the hard and soft nanodomains. We then measure the linear viscoelastic response of the PUa‐s using DMA (frequency sweeps at multiple temperatures). The DMA data are shown to obey the time‐temperature superposition. Finally, we develop a new micromechanical model describing the DMA results; the model describes a phase‐separated PUa as two “Fractional‐order Maxwell gels” branches, connected in parallel, with the first FMG branch representing the “percolated hard phase" and the second one modeling the “filled soft phase". In agreement with the earlier thermodynamic theories, the volume‐fraction of the percolated hard phase is related to the hard segment weight‐fraction (HSWF), defined as the combined mass of IPDI and DETDA normalized to the total mass of the polymer. The data and model are found to be in a good qualitative and quantitative agreement.
Amined polyallylamine particles synthesized by plasma
Authors: Flores‐Nava Fernando G. , Ramírez Rosario , Olayo González M. Guadalupe , Colín‐Orozco Elena , Palacios González J. Cuauhtémoc , Cruz Guillermo J. 
Published: January 2023

AbstractThis work presents the synthesis of polyallylamine (PAl) particles starting from allylamine using resistive‐inductive electrical glow discharges. PAl particles obtained directly from allylamine had not been reported before, only in combination with other components. PAl has a great number of applications as a biomaterial, due among other things to its great amine content. The particles were synthesized with a spherical profile with diameter in the 47–2900 nm range and were eroded with an Argon beam in a X‐ray photoelectron spectrometer to calculate the amine content inside. Primary (4%–10%), secondary (38%–49%), tertiary (7%–31%), and unsaturated (22%–41%) amines were found in the particles as a function of the power of synthesis. Analyzing from the surface to the interior of the particles, the results showed that secondary amines slightly reduce, and tertiary amines increase. The electric conductivity of the particles was calculated as a function of temperature in the 10−8–10−4 S/m interval with a semiconductor behavior increasing as the diameter reduces. The electrical properties are important in the application of these particles in the central nervous system.
Endocast, brain, and bones: Correspondences and spatial relationships in squamates
Authors: Allemand Rémi , Abdul‐Sater Jade , Macrì Simone , Di‐Poï Nicolas , Daghfous Gheylen , Silcox Mary T. 
Published: January 2023

AbstractVertebrate endocasts are widely used in the fields of paleoneurology and comparative neuroanatomy. The validity of endocranial studies is dependent upon the extent to which an endocast reflects brain morphology. Due to the variable neuroanatomical resolution of vertebrate endocasts, direct information about the brain morphology can be sometimes difficult to assess and needs to be investigated across lineages. Here, we employ X‐ray computed tomography (CT), including diffusible iodine‐based contrast‐enhanced CT, to qualitatively compare brains and endocasts in different species of squamates. The relative position of the squamate brain within the skull, as well as the variability that may exist in such spatial relationships, was examined to help clarify the neurological regions evidence on their endocasts. Our results indicate that squamate endocasts provide variable representation of the brain, depending on species and neuroanatomical regions. The olfactory bulbs and peduncles, cerebral hemispheres, as well as the medulla oblongata represent the most easily discernable brain regions from squamate endocasts. In contrast, the position of the optic lobes, the ventral diencephalon and the pituitary may be difficult to determine depending on species. Finally, squamate endocasts provide very limited or no information about the cerebellum. The spatial relationships revealed here between the brain and the surrounding bones may help to identify each of the endocranial region. However, as one‐to‐one correspondences between a bone and a specific region appear limited, the exact delimitation of these regions may remain challenging according to species. This study provides a basis for further examination and interpretation of squamate endocast disparity.
Pyrazole/pyrazoline as an excellent pharmacophore in the design of carbonic anhydrase inhibitors (2018–2022)
Authors: Dorbabu Atukuri 
Published: January 2023

AbstractCarbonic anhydrase (CA) is a metalloenzyme that catalyzes the interconversion between carbon dioxide and water and dissociated ions of carbonic acid. In addition, CA performs various other functions in animals and plants, depending on the part of the living being. CAs have been found in almost all organisms. Besides, CAs are associated with several diseases, such as glaucoma, obesity, epilepsy, cancer, and so on. CAs are also involved in tumor cell growth and angiogenesis. Thus, inhibition of CA may be an attractive way of control of such diseases. Hence, CA inhibitors have been designed and developed to cure CA‐associated diseases. Some examples of approved CA inhibitors are dorzolamide, methazolamide, brinzolamide, and dichlorphenamide. Furthermore, various heterocyclic scaffolds were utilized for the design of CA inhibitors. Among those, pyrazole/pyrazoline derivatives have exhibited greater potency toward CA inhibition. Hence, research that took place in the field of drug design and discovery of CA inhibition has been systematically reviewed and collated. Alongside, the structure–activity relationship has been described, followed by a description of the most potent molecules and their structural features.
Ligand‐Dependant Selective Synthesis of Mono‐ and Dialkenylcarbazoles through Rhodium(III)‐Catalyzed C−H Alkenylation
Authors: Tanaka Rikuto , Ochiai Shiho , Sakai Asumi , Usuki Yoshinosuke , Kang Bubwoong , Shinada Tetsuro , Satoh Tetsuya 
Published: January 2023

AbstractThe C−H alkenylation of N‐acetylcarbazoles proceeds smoothly at the C1‐position in the presence of a cationic Cp*Rh(III) catalyst to produce 1‐alkenylcarbazoles. The use of a cationic CpERh(III) catalyst enables further alkenylation to give 1,8‐dialkenylcarbazoles. The direct alkenylation procedure in combination with the ready removal of the acetyl directing group provides a straightforward synthetic pathway to 1‐ and/or 8‐alkenyl‐N‐H‐carbazole derivatives. One of 1‐alkenyl‐N‐H‐carbazoles obtained by the present C−H alkenylation/deacetylation exhibits solvatochromism.
Swing option pricing consistent with futures smiles
Authors: Daluiso Roberto , Nastasi Emanuele , Pallavicini Andrea , Sartorelli Giulio 
Published: January 2023

AbstractIn commodity and energy markets swing options allow the buyer to hedge against futures price fluctuations and to select its preferred delivery strategy within daily or periodic constraints, possibly fixed by observing quoted futures contracts. In this paper we focus on the natural gas market and we present a dynamical model for commodity futures prices able to calibrate liquid market quotes and to imply the volatility smile for futures contracts with different delivery periods. We implement the numerical problem by means of a least‐square Monte Carlo simulation and we investigate alternative approaches based on reinforcement learning algorithms.
Application of preparative high‐speed countercurrent chromatography for the separation and purification of three flavonoids from Oroxylum indicum
Authors: Zhou Yan , Shan Hu , Lü Haitao 
Published: January 2023

AbstractAn efficient method was established by high‐speed countercurrent chromatography (HSCCC) for the separation and purification of three flavonoids from Oroxylum indicum. Optimized by single‐factor and orthogonal experiments, the optimal extraction conditions were an extraction temperature of 50°C, a solid‐to‐liquid ratio of 1:50 (g/ml), an ethanol concentration of 75% and an extraction time of 45 min. Using a two‐phase solvent system composed of chloroform–methanol–water (6:10:5, v/v/v), the preparative separation was successfully performed by HSCCC in head‐to‐tail elution mode. Totals of 12.63 mg of oroxin A at a purity of 97.61% with 96.46% recovery, 10.96 mg oroxin B at a purity of 98.32% with 98.81% recovery, and 9.34 mg baicalein at a purity of 98.64% with 97.87% recovery were obtained in one‐step separation from 200 mg crude extract. Their chemical structures were confirmed by melting points, HPLC, UV, FTIR, MS, 1H and 13C NMR data. Furthermore, they were efficient scavengers of 1,1‐diphenyl‐2‐picrylhydrazyl and hydroxyl free radicals in a concentration‐dependent manner.
The core of maintaining neuropathic pain: Crosstalk between glial cells and neurons (neural cell crosstalk at spinal cord)
Authors: Zhang Tianrui , Zhang Mingqian , Cui Shuang , Liang Wulin , Jia Zhanhong , Guo Fanfan , Ou Wenjing , Wu Yonghong , Zhang Shuofeng 
Published: January 2023

AbstractBackgroundNeuropathic pain (NP) caused by the injury or dysfunction of the nervous system is a chronic pain state accompanied by hyperalgesia, and the available clinical treatment is relatively scarce. Hyperalgesia mediated by pro‐inflammatory factors and chemokines plays an important role in the occurrence and maintenance of NP.Data treatmentTherefore, we conducted a systematic literature review of experimental NP (PubMed Medline), in order to find the mechanism of inducing central sensitization and explore the intervention methods of hyperalgesia caused by real or simulated injury.ResultIn this review, we sorted out the activation pathways of microglia, astrocytes and neurons, and the process of crosstalk among them. It was found that in NP, the microglia P2X4 receptor is the key target, which can activate the mitogen‐activated protein kinase pathway inward and then activate astrocytes and outwardly activate neuronal tropomyosin receptor kinase B receptor to activate neurons. At the same time, activated neurons continue to maintain the activation of astrocytes and microglia through chemokines on CXCL13/CXCR5 and CX3CL1/CX3CR1. This crosstalk process is the key to maintaining NP.ConclusionWe summarize the further research on crosstalk among neurons, microglia, and astrocytes in the central nervous system, elaborate the ways and connections of relevant crosstalk, and find potential crosstalk targets, which provides a reference for drug development and preclinical research.
Abnormal gait and motor cortical processing in drug‐resistant juvenile myoclonic epilepsy
Authors: Maidan Inbal , Yam Mor , Glatt Sigal , Nosatzki Shai , Goldstein Lilach , Giladi Nir , Hausdorff Jeffrey M , Mirelman Anat , Fahoum Firas 
Published: January 2023

AbstractBackgroundJuvenile myoclonic epilepsy (JME) is characterized by generalized seizures. Nearly 30% of JME patients are drug‐resistant (DR‐JME), indicating a widespread cortical dysfunction. Walking is an important function that necessitates orchestrated coordination of frontocentral cortical regions. However, gait alterations in JME have been scarcely investigated. Our aim was to assess changes in gait and motor‐evoked responses in DR‐JME patients.MethodsTwenty‐nine subjects (11 JME drug‐responder, 8 DR‐JME, and 10 healthy controls) underwent a gait analyses during usual walking and dual‐task walking. Later, subjects underwent 64‐channel EEG recordings while performing a simple motor task. We calculated the motor‐evoked current source densities (CSD) at a priori chosen cortical regions. Gait and CSD measures were compared between groups and tasks using mixed model analysis.ResultsDR‐JME patients demonstrated an altered gait pattern that included slower gait speed (p = .018), reduced cadence (p = .003), and smaller arm‐swing amplitude (p = .011). The DR‐JME group showed higher motor‐evoked CSD in the postcentral gyri compared to responders (p = .049) and both JME groups showed higher CSD in the superior frontal gyri compared to healthy controls (p < .011). Moreover, higher CSD in the superior frontal gyri correlated with worse performance in dual‐task walking (r > |–0.494|, p < .008).ConclusionsThese alterations in gait and motor‐evoked responses in DRE‐JME patients reflect a more severe dysfunction of motor‐cognitive neural processing in frontocentral regions, leading to poorer gait performance. Further studies are needed to investigate the predictive value of altered gait and cortical motor processing as biomarkers for poor response to treatment in JME and other epilepsy syndromes.
How does anticipatory trauma reaction and climate‐friendly behaviour make an affect at the individual level? The role of social norms and self‐efficacy
Authors: Yadav Radha , Kumar Dharmendra , Kumar Anil , Luthra Sunil 
Published: January 2023

AbstractClimate change is unavoidable and requires serious consideration at both the organizational and individual levels. Climate change mitigation, reduction in greenhouse gas emissions globally and climate financing for developing countries and so forth are key issues and challenges toward environmental sustainability. This paper aims to develop a framework for climate‐friendly behaviour (CFB) for environmental sustainability from an individual perspective. The present study recognizes the role of social norms and self‐efficacy in developing positive behaviour toward environmental sustainability. On the proposed integrated CFB framework of value‐belief‐norms (VBN) and self‐efficacy theory, this study is a unique conceptual‐empirical scholarly development, examining individual‐level contemplation toward climate‐supportive policy measures. This research evaluates the relationship between anticipatory trauma reaction (ATR) and CFB in the presence of perceived social efficacy (PSE) and perceived social norms (PSN) as moderators and mediators. We have used the survey method to examine a sample of 238 respondents and assess the structural equation modelling analysis and PLS predictions using SmartPLS software. The findings indicate that climate change‐related anxiety‐driven ATR facilitates CFB among individuals. Next, the study adds value to VBN theory as the results also suggest that PSN improve ATR's positive impact on CFB. This work further expands the horizon of self‐efficacy theory by arguing that PSE transmits the positive effect of ATR on CFB. The study delivers many worthy theoretical and practical contributions toward climate change policies and environmental sustainability implications.
Cessation of dangerousness status in Brasília, Brazil: An analysis of 144 reports from Federal District Medical Examiner's Office in the last 10 years
Authors: de Oliveira Gustavo Carvalho , Dumay Henrique Oliveira , da Silva Thayná Pereira , Fraga Marina Clara Oliveira , Valença Alexandre Martins 
Published: January 2023

AbstractThe aim of this study is to evaluate factors related to cessation of dangerousness of individuals under safety measures, through the study of psychiatric reports. This is a cross‐sectional study, conducted through a retrospective analysis of expert psychiatric dangerousness cessation reports issued by the Federal District Coroner's Office, Brasília, Brazil. By examining official files, information was extracted from the reports (socio‐demographic data, clinical characteristics, type of crime, historical characteristics and the search for items related to risk assessment present in instruments such as Historical, Clinical and Risk Management [HCR‐20], Psychopathy Checklist – Revised [PCL‐R], Two‐Tiered Violence Risk Scale [TTV], Short‐Term Assessment of Risk and Treatability [START] and others) and submitted to statistical analysis and then compared to other studies on the subject. The items most considered by the experts were those referring to PCL‐R, START and the “non static” part of HCR‐20 and TTV. For the non‐cessation of dangerousness, we've found: absence of remorse, fragile behavioral control, early behavioral problems, juvenile delinquency. For the cessation of dangerousness, we've found: presence of social skills, balanced emotional state, presence of social support, adherence to rules, good coping strategies, involvement with treatment and adherence. The systematization and standardization of forensic psychiatric reports needs to be established and the use of risk assessment instruments are essential to support better decisions by the experts.
Acyltransferase Domain Exchange between Two Independent Type I Polyketide Synthases in the Same Producer Strain of Macrolide Antibiotics
Authors: Kudo Fumitaka , Kishikawa Kosuke , Tsuboi Kazuma , Kido Takafusa , Usui Takeo , Hashimoto Junko , Shin‐ya Kazuo , Miyanaga Akimasa , Eguchi Tadashi 
Published: January 2023

AbstractStreptomyces graminofaciens A‐8890 produces two macrolide antibiotics, FD‐891 and virustomycin A, both of which show significant biological activity. In this study, we identified the virustomycin A biosynthetic gene cluster, which encodes type I polyketide synthases (PKSs), ethylmalonyl‐CoA biosynthetic enzymes, methoxymalony‐acyl carrier protein biosynthetic enzymes, and post‐PKS modification enzymes. Next, we demonstrated that the acyltransferase domain can be exchanged between the Vsm PKSs and the PKSs involved in FD‐891 biosynthesis (Gfs PKSs), without any supply problems of the unique extender units. We exchanged the malonyltransferase domain in the loading module of Gfs PKS with the ethylmalonyltransferase domain and the methoxymalonyltransferase domain of Vsm PKSs. Consequently, the expected two‐carbon‐elongated analog 26‐ethyl‐FD‐891 was successfully produced with a titer comparable to FD‐891 production by the wild type; however, exchange with the methoxymalonyltransferase domain did not produce any FD‐891 analogs. Furthermore, 26‐ethyl‐FD‐891 showed potent cytotoxic activity against HeLa cells, like natural FD‐891.
Nutlin‐3a‐aa: Improving the Bioactivity of a p53/MDM2 Interaction Inhibitor by Introducing a Solvent‐Exposed Methylene Group
Authors: Nietzold Florian , Rubner Stefan , Labuzek Beata , Golik Przemysław , Surmiak Ewa , del Corte Xabier , Kitel Radoslaw , Protzel Christoph , Reppich‐Sacher Regina , Stichel Jan , Magiera‐Mularz Katarzyna , Holak Tad A. , Berg Thorsten 
Published: January 2023

AbstractNutlin‐3a is a reversible inhibitor of the p53/MDM2 interaction. We have synthesized the derivative Nutlin‐3a‐aa bearing an additional exocyclic methylene group in the piperazinone moiety. Nutlin‐3a‐aa is more active than Nutlin‐3a against purified wild‐type MDM2, and is more effective at increasing p53 levels and releasing transcription of p53 target genes from MDM2‐induced repression. X‐ray analysis of wild‐type MDM2‐bound Nutlin‐3a‐aa indicated that the orientation of its modified piperazinone ring was altered in comparison to the piperazinone ring of MDM2‐bound Nutlin‐3a, with the exocyclic methylene group of Nutlin‐3a‐aa pointing away from the protein surface. Our data point to the introduction of exocyclic methylene groups as a useful approach by which to tailor the conformation of bioactive molecules for improved biological activity.
Synthesis of Efficient and Stable Tetrabutylammonium Copper Halides with Dual Emissions for Warm White Light‐Emitting Diodes
Authors: Meng Wen , Wang Chuying , Li Yacong , Hu Guangcai , Sui Shiqi , Xu Guangyong , Peng Min , Deng Zhengtao 
Published: January 2023

AbstractIn order to achieve a high color‐rendering index (CRI) and low correlated color temperature (CCT) indoor lighting, single‐component phosphors with broad‐band dual emission are in high demand for white‐light‐emitting diodes (WLEDs). However, phosphors with such fluorescent properties are rare at present. Herein, we report a facile solid‐state chemical method for the synthesis of single‐component phosphor with broad‐band emission and a large Stokes shift that can meet the requirements of future white‐light sources. These new tetrabutylammonium copper halides phosphors have excellent warm white emission characteristics, and their luminescence peaks are located at 494 and 654 nm. The optimized photoluminescence (PL) quantum yield can reach 93.7 %. The typical CIE coordinate of the as‐fabricated WLED is at (0.3620, 0.3731) with a CRI of 89 and low CCT of 4516 K.
Transition‐Metal‐Free Intermolecular Hydrocarbonation of Styrenes Mediated by NaH/1,10‐Phenanthroline
Authors: Nozawa‐Kumada Kanako , Onuma So , Ono Kanako , Kumagai Tomohiro , Iwakawa Yuki , Sato Katsuhiko , Shigeno Masanori , Kondo Yoshinori 
Published: January 2023

AbstractA transition‐metal‐free intermolecular coupling reaction of halocompounds with styrenes in the presence of NaH and 1,10‐phenanthroline was developed. This reaction afforded hydrocarbonated products with complete anti‐Markovnikov selectivity. The method allows the use of a wide range of halocompounds, including aryl and alkyl halides, and good functional group tolerance. Detailed mechanistic studies indicated that an anilide anion generated in situ by the NaH‐mediated reduction of 1,10‐phenanthroline works as an electron donor and a hydrogen source.
Ring‐Expanding Rearrangement of Benzo‐Fused Tris‐Cycloheptenylenes towards Nonplanar Polycyclic Aromatic Hydrocarbons
Authors: Ejlli Barbara , Rominger Frank , Freudenberg Jan , Bunz Uwe H. F. , Müllen Klaus 
Published: January 2023

AbstractA strongly twisted benzo‐fused tris‐cycloheptenylene, containing three dibenzosuberenone units fused to a common benzene ring, was subjected to Ramirez olefination and subsequent palladium‐catalyzed Suzuki‐Miyaura cross‐coupling with 4‐substituted phenylboronic acids. The high steric demand within the overcrowded, benzene‐rich benzo‐fused tris‐cycloheptenylenes enforced an unprecedented 1,2‐rearrangement upon π‐extension during the Suzuki coupling reaction. According to crystal structure analysis, the resulting negatively curved polycyclic aromatic hydrocarbons consist of two heptagons and one octagon surrounding a central benzene ring as a result of strain release. In the solid state, the materials exhibit a blue to blue‐green fluorescence with increased quantum yields and a hypsochromic shift of the emission maxima compared to their respective solutions.
Asymmetric aza‐Friedel–Crafts Reaction of Cyclic Ketimines with 5‐Aminopyrazole Derivatives: Expedient Access to Pyrazole‐Based C2‐quaternary Indolin‐3‐Ones
Authors: Qiao Xiu‐Xiu , He Yonghui , Ma Tao , Zou Chang‐Peng , Wu Xi‐Xi , Li Ganpeng , Zhao Xiao‐Jing 
Published: January 2023

AbstractA chiral phosphoric acid‐catalyzed enantioselective aza‐Friedel–Crafts reaction of 5‐aminopyrazole derivatives with cyclic ketimines attached to a neutral functional group is reported. This protocol allows the formation of pyrazole‐based C2‐quaternary indolin‐3‐ones with high enantioselectivities and regioselectivities. Moreover, gram‐scale synthesis of the 5‐aminopyrazole‐based C2‐quaternary indolin‐3‐ones was performed, with no decrease in the yield and enantioselectivity.