bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cyanuric‐Chloride‐Mediated Synthesis of 2‐Aryl‐3‐tert‐butoxycarbonyl‐thiazolidine‐4‐carboxylic Acid Anilides: Mechanistic, X‐Ray Crystal Structures and Cytotoxicity Studies
Authors: Jagtap Rohidas M. , Shaikh Samir R. , Gonnade Rajesh G. , Raheem Shabnam , Rizvi Masood A. , Pardeshi Satish K. 
Published: November 2019

AbstractThe ‘2R,4R’‐2‐aryl thiazolidine‐4‐carboxylic acid anilides (ATCAAs) were synthesized using cyanuric chloride (CC) as a clean and substoichiometric acid‐amine coupling agent under optimized reaction conditions. The diesterphenol intermediate based mechanism is proposed and supported by spectral characterization of the intermediate. The single crystal X‐ray structures of acid substrate (2R,4R)‐3‐(tert‐butoxycarbonyl)‐2‐(2‐methoxyphenyl)thiazolidine‐4‐carboxylic acid (3 a) and anilides (R)‐tert‐butyl 4‐(2‐fluorophenylcarbamoyl)thiazolidine‐3‐carboxylate (4 b), (2R,4R)‐tert‐butyl 2‐(2,6‐dichlorophenyl)‐4‐(m‐tolylcarbamoyl)thiazolidine‐3‐carboxylate (6 b) confirmed the formation of chiral anilides. The synthesized library of anilides [(R)‐tert‐butyl 4‐Aryl thiazolidine‐3‐carboxylate and (2R,4R)‐tert‐butyl 2‐Aryl‐4‐Aryl thiazolidine‐3‐carboxylate] 4 a‐6 f was screened for their in vitro anti cancer, neuronal and neuroprotective studies. The anilides 4 b, 4 g, 5 d, 5 h, 6 c and 6 f (where the aryl=2‐fluorophenylcarbamoyl, 4‐chlorophenylcarbamoyl, 2‐methoxyphenyl, 2,5‐dichlorophenylcarbamoyl, 2,6‐dichlorophenyl, 4‐chlorophenylcarbamoyl respectively)were found to be less cytotoxic towards N2 A, SHSY‐5Y neuronal cell lines in their differentiated and undifferentiated forms, and also exhibited dose dependant anti‐inflammatory properties for a possible identification towards neurodegenerative and inflammatory disorders.
Structure‐Activity Relationships of Au/Al2O3 Catalyst for the Selective Oxidative Esterification of 1,3‐Propanediol and Methanol
Authors: Zhao Guoming , Gao Enyuan , Wan Qiaoqiao , Liu Qing , Liang Junjie , Qiao Yingyun , Zhao Guangzhen , Tian Yuanyu 
Published: November 2019

Abstract1.5 wt. % Au/Al2O3 catalysts were prepared using the deposition‐precipitation or colloid‐deposition method and calcined at different temperatures for the selective oxidative esterification reaction of 1,3‐propanediol and methanol to form methyl 3‐hydroxypropionate (3‐HPM). The catalysts were characterized by nitrogen adsorption, transmission electron microscopy (TEM), X‐ray diffraction (XRD), UV‐Vis diffuse reflectance spectroscopy, X‐ray photoelectron spectra (XPS), CO2 temperature‐programmed desorption (CO2‐TPD) and NH3 temperature‐programmed desorption (NH3‐TPD). The effect of the calcination temperature of the catalyst prepared by the deposition‐precipitation method on the catalytic performance for the selective oxidative esterification of 1,3‐propanediol was studied. The results showed that the conversion of 1,3‐propanediol and the selectivity of 3‐HPM increased at first and then decreased with the increase of the calcination temperature of catalyst. The highest conversion of 1,3‐propanediol and selectivity of 3‐HPM at the optimal calcination temperature of 350 °C were 92.0% and 88.5%, respectively. Considering the effects of preparation method and calcination temperature, it could be concluded that the metallic Au nanoparticles with appropriate particle size in coordination with the suitable amount of weak and middle acid and base sites, were favorable to the oxidative esterification of 1,3‐propanediol and methanol to 3‐HPM. Moreover, we found that the 1.5 wt. % Au/Al2O3 catalyst could be effectively recovered without obvious decline of the catalytic properties.
Biological Activity of ZnO Nanoparticles Synthesized from the Dried Rinds of Garcinia Gummi Gutta
Authors: Mannarmannan Meenakshi , Biswas Krishnendu 
Published: November 2019

AbstractIn the current study, we have reported a novel approach for synthesizing zinc oxide Nanoparticles (ZnO Nps) from (−)‐Hydroxy Citric Acid [(−)‐HCA] extracted from the dried rinds of the fruit Garcinia gummi‐gutta. The prepared nanoparticles were characterized by UV‐Vis spectroscopy (UV‐Vis), Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), Scanning electron microscopy (SEM), Energy dispersive X‐ray analysis (EDAX) and High‐resolution transmission electron microscopy (HR‐TEM). Hydroxy citric acid (HCA) was used as a template to synthesize the ZnO Nps. The presence of (−)‐HCA was confirmed by High‐performance liquid chromatography (HPLC). Spherical clusters built of nanoparticle aggregates with the desired composition of ZnO were confirmed from the SEM‐EDAX and HRTEM analysis. The synthesized ZnO Nps showed a positive response for antibacterial, antifungal, antioxidant and cytotoxicity activities.
Design, Synthesis and Characterisation of Novel Phenothiazine‐Based Triazolopyridine Derivatives: Evaluation of Anti‐Breast Cancer Activity on Human Breast Carcinoma
Authors: Sachdeva Tanisha , Low May Lee , Mai Chun‐Wai , Cheong Siew Lee , Liew Yun Khoon , Milton Marilyn Daisy 
Published: November 2019

AbstractA series of novel phenothiazine based [1,2,4]triazolo[4, 3‐a]pyridine scaffolds were designed and synthesized in good yields by the oxidative cyclisation of phenothiazine pyridylhydrazones. Biological responses of all compounds toward a panel of human breast cancer cells (MDA‐MB‐231, MDA‐MB‐468, MCF7, SKBR3 and T47D) and human non‐tumorigenic epithelial breast cells (MCF10 A) were evaluated. Structure‐activity relationship revealed that compound with pendant phenyl ring on phenothiazine exhibited significant cytotoxic activity and apoptotic induction effects against breast cancer cell line with IC50 value 10.2 to 17.6 μM. Notably, the cytotoxic effect was 3.5 fold higher on cancer than non‐cancer cells, indicating potential control of breast cancer with lower side effects. Molecular docking studies confirmed the presence of hydrophobic contacts between appended phenyl ring, triazolopyridine and phenothiazine moieties with adjacent residues within the binding pocket of tubulin. One of the nitrogen in the triazolo ring also showed hydrogen bonding with tubulin. These tubulin interactions were also found with the taxane ring of paclitaxel. Cell cycle analysis confirmed the G2/M arrest induced by this compound on human breast cancer cells. Therefore, the potential anti‐cancer, pro‐apoptotic, and cell cycle arrest warrant further development of this molecule as a new class of anticancer agent.
Switchable Regioselectivity in the Opening of Aziridine by Fluoride: DFT Calculation and Synthesis of Fluorinated Piperidines
Authors: Zou Liangjing , Ruan Yao , Jiang Wei , Yan Nan , Liu De‐Yong , Yu Chu‐Yi , Hu Xiang‐Guo 
Published: November 2019

AbstractWe have investigated the ring‐opening reaction of two pairs of aziridine‐containing piperidines by fluoride (TBAF). We find that the regioselectivities could be predicted according to the Fürst‐Platter rule and were switchable by the introducing or removing of the pseudo‐1,3‐allylic strain through protecting or deprotecting the nitrogen group of the piperidine. The DFT calculation validated the switchable regioselectivity based on pseudo‐1,3‐allylic strain argument. The synthetic utility of this work was demonstrated through the synthesis of four regio‐isomers of fluorinated piperidines and a fluorinated amino acid bearing a β‐fluoroamine group, valuable building blocks in medicinal chemistry. In a broader perspective, this work can serve as a clear example for the comparison of the chemical properties between an aziridine and an epoxide.
Conversion Synthesis of Self‐Standing Potassium Zinc Hexacyanoferrate Arrays as Cathodes for High‐Voltage Flexible Aqueous Rechargeable Sodium‐Ion Batteries
Authors: He Bing , Man Ping , Zhang Qichong , Wang Chao , Zhou Zhenyu , Li Chaowei , Wei Lei , Yao Yagang 
Published: November 2019

AbstractPrussian blue analogs exhibit great promise for applications in aqueous rechargeable sodium‐ion batteries (ARSIBs) due to their unique open framework and well‐defined discharge voltage plateau. However, traditional coprecipitation methods cannot prepare self‐standing electrodes to meet the needs of wearable energy storage devices. In this work, a water bath method is reported to grow microcube‐like K2Zn3(Fe(CN)6)2·9H2O on carbon cloth (CC) using Zn nanosheet arrays as the zinc source and reducing agent, directly serving as a self‐standing cathode. Benefiting from fast ion diffusion and high conductivity, the cathode delivers a high areal capacity of 0.76 mAh cm−2 at 0.5 mA cm−2 and excellent capacity retention of 57.9% as the current density increases to 20 mA cm−2. By coupling with NaTi2(PO4)3 grown on CC as an anode, a quasi‐solid‐state flexible ARSIB with a high output voltage plateau of 1.6 V is successfully assembled, exhibiting a superior areal capacity of 0.56 mAh cm−2 and energy density of 0.92 mWh cm−2. In particular, the device shows admirable mechanical flexibility, maintaining 90.3% of initial capacity after 3000 bending cycles. This work is anticipated to open a new avenue for the rational design of self‐standing electrodes used in high‐voltage flexible ARSIBs.
A Flexible Loudspeaker Using the Movement of Liquid Metal Induced by Electrochemically Controlled Interfacial Tension
Authors: Jin Sang Woo , Jeong Yu Ra , Park Heun , Keum Kayeon , Lee Geumbee , Lee Yong Hui , Lee Hanchan , Kim Min Su , Ha Jeong Sook 
Published: November 2019

AbstractA flexible liquid metal loudspeaker (LML) is demonstrated consisting of a gallium‐based eutectic liquid metal (Galinstan) and basic aqueous electrolyte (NaOH(aq)). The LML is driven by liquid metal motion induced by the electrochemically controlled interfacial tension of the Galinstan in NaOH(aq) electrolyte under an applied alternating current (AC) voltage. The fabricated LML produces sound waves in the human audible frequency band with a sound pressure level of ≈40–50 dB at 1 cm from the device and exhibits mechanical stability under bending deformation with a bending radius of 3 mm. Various sounds can be generated with the LML from a single tone to piano notes and human voices. To understand the underlying mechanism of sound generation by the LML, motion analyses, sound measurements, and electrical characterization are conducted at various frequencies. For the first time, this work suggests a new type of liquid metal‐based electrochemically driven sound generator in the field of flexible acoustic devices that can be applied to future wearable electronics.
Reversible Cavitation‐Induced Junctional Opening in an Artificial Endothelial Layer
Authors: Silvani Giulia , Scognamiglio Chiara , Caprini Davide , Marino Luca , Chinappi Mauro , Sinibaldi Giorgia , Peruzzi Giovanna , Kiani Mohammad F. , Casciola Carlo M. 
Published: November 2019

AbstractTargeting pharmaceuticals through the endothelial barrier is crucial for drug delivery. In this context, cavitation‐assisted permeation shows promise for effective and reversible opening of intercellular junctions. A vessel‐on‐a‐chip is exploited to investigate and quantify the effect of ultrasound‐excited microbubbles—stable cavitation—on endothelial integrity. In the vessel‐on‐a‐chip, the endothelial cells form a complete lumen under physiological shear stress, resulting in intercellular junctions that exhibit barrier functionality. Immunofluorescence microscopy is exploited to monitor vascular integrity following vascular endothelial cadherin staining. It is shown that microbubbles amplify the ultrasound effect, leading to the formation of interendothelial gaps that cause barrier permeabilization. The total gap area significantly increases with pressure amplitude compared to the control. Gap opening is fully reversible with gap area distribution returning to the control levels 45 min after insonication. The proposed integrated platform allows for precise and repeatable in vitro measurements of cavitation‐enhanced endothelium permeability and shows potential for validating irradiation protocols for in vivo applications.
Recent Advances in Functionalized Carbon Dots toward the Design of Efficient Materials for Sensing and Catalysis Applications
Authors: Dhenadhayalan Namasivayam , Lin King‐Chuen , Saleh Tawfik A. 
Published: November 2019

AbstractSince the past decade, enormous research efforts have been devoted to the detection/degradation and quantification of environmental toxic pollutants and biologically important molecules due to their ubiquitous necessity in the fields of environmental protection and human health. These fields of sensor and catalysis are advanced to a new era after emerging of nanomaterials, especially, carbon nanomaterials including graphene, carbon nanotube, carbon dots (C‐dots), etc. Among them, the C‐dots in the carbon family are rapidly boosted in the aspect of synthesis and application due to their superior properties of chemical and photostability, highly fluorescent with tunable, non/low‐toxicity, and biocompatibility. The C‐dot‐based functional materials have shown great potential in sensor and catalysis fields for the detection/degradation of environmental pollutants. The major advantage of C‐dots is that they can be easily prepared from numerous biomass/waste materials which are inexpensive and environment‐friendly and are suitable for a developing trend of sustainable materials. This review is devoted to the recent development (since 2017) in the synthesis of biomass‐ and chemical‐derived C‐dots as well as diverse functionalization of C‐dots. Their capability as a sensor and catalyst and respective mechanism are summarized. The future perspectives of C‐dots are also discussed.
Validation of high‐impact weather event predictions using an integrated institutional–citizen observational network
Authors: Pavan Valentina , Celano Miria , Fornasiero Anna , Patruno Paolo , Poli Virginia , Selvini Andrea , Tesini Maria S. 
Published: November 2019

AbstractAn integrated institutional–citizen observational database has been created in the Emilia‐Romagna region (Italy) to monitor the occurrence of high‐impact weather events and validate the associated operational weather forecasts. In the following, after reporting the main characteristics of the database, its utility is presented for two extended snowfall events that occurred in January 2019, describing the observed synoptic conditions, the forecast for total precipitation, the forecast bulletins for total snow depth and their validations. The use of the integrated network allows an improved space coverage over the territory with respect to the specific snow parameter, especially in highly populated plain areas not covered by institutional data and likely to be more heavily affected by the presence of snow cover.
Topology optimization using a continuous-time high-cycle fatigue model
Authors: Suresh Shyam , Lindström Stefan B. , Thore Carl-Johan , Torstenfelt Bo , Klarbring Anders 
Published: November 2019

AbstractWe propose a topology optimization method that includes high-cycle fatigue as a constraint. The fatigue model is based on a continuous-time approach where the evolution of damage in each point of the design domain is governed by a system of ordinary differential equations, which employs the concept of a moving endurance surface being a function of the stress and back stress. Development of fatigue damage only occurs when the stress state lies outside the endurance surface. The fatigue damage is integrated for a general loading history that may include non-proportional loading. Thus, the model avoids the use of a cycle-counting algorithm. For the global high-cycle fatigue constraint, an aggregation function is implemented, which approximates the maximum damage. We employ gradient-based optimization, and the fatigue sensitivities are determined using adjoint sensitivity analysis. With the continuous-time fatigue model, the damage is load history dependent and thus the adjoint variables are obtained by solving a terminal value problem. The capabilities of the presented approach are tested on several numerical examples with both proportional and non-proportional loads. The optimization problems are to minimize mass subject to a high-cycle fatigue constraint and to maximize the structural stiffness subject to a high-cycle fatigue constraint and a limited mass.
Space-time topology optimization for additive manufacturing
Authors: Wang Weiming , Munro Dirk , Wang Charlie C. L. , van Keulen Fred , Wu Jun 
Published: November 2019

AbstractThe design of optimal structures and the planning of (additive manufacturing) fabrication sequences have been considered typically as two separate tasks that are performed consecutively. In the light of recent advances in robot-assisted (wire-arc) additive manufacturing which enable addition of material along curved surfaces, we present a novel topology optimization formulation which concurrently optimizes the structure and the fabrication sequence. For this, two sets of design variables, i.e., a density field for defining the structural layout, and a time field which determines the fabrication process order, are simultaneously optimized. These two fields allow to generate a sequence of intermediate structures, upon which manufacturing constraints (e.g., fabrication continuity and speed) are imposed. The proposed space-time formulation is general, and is demonstrated on three fabrication settings, considering self-weight of the intermediate structures, process-dependent critical loads, and time-dependent material properties.
A randomized, placebo-controlled, phase 1 study to evaluate the effects of TAK-063 on ketamine-induced changes in fMRI BOLD signal in healthy subjects
Authors: Yurgelun-Todd Deborah A. , Renshaw Perry F. , Goldsmith Paul , Uz Tolga , Macek Thomas A. 
Published: November 2019

Abstract
Rationale
Phosphodiesterase 10A inhibitor TAK-063 has shown effects that suggest efficacy in schizophrenia treatment.

Objective
This randomized, double-blind, placebo-controlled, incomplete-crossover study investigated effects of single oral administration of TAK-063 on ketamine-induced changes in blood oxygen level-dependent (BOLD) signal in healthy males.

Methods
Healthy men aged 18 to 45 years with normal magnetic resonance imaging (MRI) scans and electroencephalogram measurements at screening were eligible. Each subject was randomized to one of nine treatment schedules: all subjects received placebo and two of three doses of TAK-063 followed by ketamine. The primary endpoint was ketamine-induced brain activity in select regions of the brain during resting state. Secondary endpoints included pharmacokinetic parameters of TAK-063, proportion of subjects with treatment-emergent adverse events (AEs), and percentage of subjects meeting criteria for abnormal safety laboratory tests and vital sign measurements.

Results
The study comprised 27 subjects. Prior to ketamine infusion, TAK-063 exerted region-specific effects on resting state functional MRI (fMRI) BOLD signal. After ketamine administration, TAK-063 reduced the Cohen’s effect size for resting-state fMRI BOLD signal in key brain regions examined, and exerted similar effects on BOLD signal during the working memory task across all doses. TAK-063 was safe and well tolerated.

Conclusions
Our results are consistent with non-clinical studies of ketamine and TAK-063 and clinical studies of ketamine and risperidone. It is unknown whether these data are predictive of potential antipsychotic efficacy, and further analyses are required.
Individualized discrimination of tumor recurrence from radiation necrosis in glioma patients using an integrated radiomics-based model
Authors: Wang Kai , Qiao Zhen , Zhao Xiaobin , Li Xiaotong , Wang Xin , Wu Tingfan , Chen Zhongwei , Fan Di , Chen Qian , Ai Lin 
Published: November 2019

Abstract
Purpose
To develop and validate an integrated model for discriminating tumor recurrence from radiation necrosis in glioma patients.

Methods
Data from 160 pathologically confirmed glioma patients were analyzed. The diagnostic model was developed in a primary cohort (n = 112). Textural features were extracted from postoperative 18F-fluorodeoxyglucose (18F-FDG) positron emission tomography (PET), 11C-methionine (11C-MET) PET, and magnetic resonance images. The least absolute shrinkage and selection operator regression model was used for feature selection and radiomics signature building. Multivariable logistic regression analysis was used to develop a model for predicting tumor recurrence. The radiomics signature, quantitative PET parameters, and clinical risk factors were incorporated in the model. The clinical value of the model was then assessed in an independent validation cohort using the remaining 48 glioma patients.

Results
The integrated model consisting of 15 selected features was significantly associated with postoperative tumor recurrence (p < 0.001 for both primary and validation cohorts). Predictors contained in the individualized diagnosis model included the radiomics signature, the mean of tumor-background ratio (TBR) of 18F-FDG, maximum of TBR of 11C-MET PET, and patient age. The integrated model demonstrated good discrimination, with an area under the curve (AUC) of 0.988, with a 95% confidence interval (CI) of 0.975–1.000. Application in the validation cohort showed good differentiation (AUC of 0.914 and 95% CI of 0.881–0.945). Decision curve analysis showed that the integrated diagnosis model was clinically useful.

Conclusions
Our developed model could be used to assist the postoperative individualized diagnosis of tumor recurrence in patients with gliomas.
Factors Predictive of Ventilator‐associated Pneumonia in Critically Ill Trauma Patients
Authors: Younan Duraid , Delozier Sarah J. , Adamski John , Loudon Andrew , Violette Aisha , Ustin Jeffrey , Tinkoff Glen , Moorman Matthew L. , McQuay Nathaniel ,   UHRISES Research Consortium
Published: November 2019

AbstractBackgroundVentilator‐associated pneumonia (VAP) is a serious complication of mechanical ventilation. We sought to investigate factors associated with the development of VAP in critically ill trauma patients.MethodsWe conducted a retrospective review of trauma patients admitted to our trauma intensive care unit between 2016 and 2018. Patients with ventilator‐associated pneumonia were identified from the trauma database. Data collected from the trauma database included demographics (age, gender and race), mechanism of injury (blunt, penetrating), injury severity (injury severity score “ISS”), the presence of VAP, transfused blood products and presenting vital signs.ResultsA total of 1403 patients were admitted to the trauma intensive care unit (TICU) during the study period; of these, 45 had ventilator‐associated pneumonia. Patients with VAP were older (p = 0.030), and they had a higher incidence of massive transfusion (p = 0.015) and received more packed cells in the first 24 h of admission (p = 0.028). They had a higher incidence of face injury (p = 0.001), injury to sternum (p = 0.011) and injury to spine (p = 0.024). Patients with VAP also had a higher incidence of acute kidney injury (AKI) (p < 0.001) and had a longer ICU (p < 0.001) and hospital length of stay (p < 0.001). Multiple logistic regression models controlling for age and injury severity (ISS) showed massive transfusion (p = 0.017), AKI (p < 0.001), injury to face (p < 0.001), injury to sternum (p = 0.007), injury to spine (p = 0.047) and ICU length of stay (p < 0.001) to be independent predictors of VAP.ConclusionsAmong critically ill trauma patients, acute kidney injury, injury to the spine, face or sternum, massive transfusion and intensive care unit length of stay were associated with VAP.