bluuebunny/crossref_metadata_2025_split huggingface dataset:
A proposal for the adsorption of anastrozole anticancer drug on gold nanoparticle surfaces
Authors: Teixeira Raïssa A.R. , Costa Luiz Antônio S. , Sant'Ana Antonio C. 
Published: June 2019

AbstractAnastrozole is a well‐known anticancer drug used in aromatase‐dependent cancer chemotherapy as a nonsteroidal aromatase inhibitor. Investigations involving the adsorption of anastrozole on gold surfaces are on demand, because gold nanoparticles (AuNPs) have been used as nanocarriers of drugs, and such a compound can be used against aromatase‐expressing neoplastic cells. In this work, surface‐enhanced Raman scattering (SERS) spectroscopy was used to investigate the interaction between anastrozole and the surfaces of AuNPs. Density functional theory (DFT) calculations were used to simulate the molecular interactions with gold atom through two possible ways, triazole or nitrile moieties. Experimental results, supported by DFT calculations to assign main vibrational modes, indicate that the nitrile groups are the most preferred anchorage moieties for the adsorption.
At‐line multi‐angle light scattering detector for faster process development in enveloped virus‐like particle purification
Authors: Pereira Aguilar Patricia , González‐Domínguez Irene , Schneider Tobias Amadeus , Gòdia Francesc , Cervera Laura , Jungbauer Alois 
Published: June 2019

AbstractAt‐line static light scattering and fluorescence monitoring allows direct in‐process tracking of fluorescent virus‐like particles. We have demonstrated this by coupling at‐line multi‐angle light scattering and fluorescence detectors to the downstream processing of enveloped virus‐like particles. Since light scattering intensity is directly proportional to particle concentration, our strategy allowed a swift identification of product containing fractions and rapid process development. Virus‐like particles containing the Human Immunodeficiency Virus‐1 Gag protein fused to the Green Fluorescence protein were produced in Human Embryonic Kidney 293 cells by transient transfection. A single‐column anion‐exchange chromatography method was used for direct capture and purification. The majority of host‐cell protein impurities passed through the column without binding. Virus‐like particles bound to the column were eluted by linear or step salt gradients. Particles recovered in the step gradient purification were characterized by nanoparticle tracking analysis, size exclusion chromatography coupled to multi‐angle light scattering and fluorescence detectors and transmission electron microscopy. A total recovery of 66% for the fluorescent particles was obtained with a 50% yield in the main product peak. Virus‐like particles were concentrated 17‐fold to final a concentration of 4.45 × 1010 particles/mL. Simple buffers and operation make this process suitable for large scale purposes.
Observed‐to‐expected ratio for adherence to treatment guidelines as a quality of care indicator for laryngeal cancer
Authors: Swegal Warren C. , Herbert Robert J. , Eisele David W. , Chang Jenny , Bristow Robert E. , Gourin Christine G. 
Published: June 2019

Objectives/HypothesisTo examine associations between survival and adherence to National Comprehensive Cancer Network (NCCN) treatment guidelines using an observed‐to‐expected (O/E) ratio for greater adherence as a risk‐adjusted hospital measure of quality care in elderly patients treated for larynx cancer.Study DesignRetrospective analysis of Surveillance, Epidemiology, and End Results (SEER)‐Medicare data.MethodsPatients diagnosed with larynx cancer from 2004 to 2007 were evaluated using multivariate regression and survival analysis. A fit logistic regression model was used to calculate an O/E ratio for guideline adherence for each hospital using quality indicators derived from NCCN guidelines for recommended treatment and stratified by hospital volume.ResultsOf 1,721 patients treated at 395 hospitals, 43.0% of patients received NCCN guideline‐adherent care. Low‐volume hospitals (N = 295) treating six or fewer cases treated 765 patients (44.5%), with a mean O/E of 0.96 ± 0.45. Hospitals treating more then six cases with an O/E <1 (N = 32) treated 284 patients (16.5%), with a mean O/E of 0.77 ± 0.18. Hospitals treating more than six cases with an O/E ≥1 (N = 68) treated 672 patients (39.1%), with a mean O/E of 1.17 ± 0.11. Treatment at hospitals with an O/E ≥1 was associated with improved survival (hazard ratio [HR] = 0.83 [95% confidence interval [CI]: 0.70 to 0.98]) and lower mean incremental treatment‐related costs (−$3,009 [−$5,226 to −$791]) compared with hospitals with an O/E <1 (HR = 1.00 [0.80 to 1.24]) and the reference group of low‐volume hospitals.ConclusionsA hospital‐specific O/E for NCCN treatment guideline adherence, combined with a minimum case volume criterion, is associated with survival and treatment‐related costs in elderly patients with larynx cancer, and may be a feasible measure of larynx cancer quality of care.Level of EvidenceNALaryngoscope, 130:672–678, 2020
Comparison of the oxidation resistance of synthetic ester oils DOA and TDTM: Experimental evaluation and theoretical calculation
Authors: Jin Yongliang , Duan Haitao , Wei Lei , Cheng Bingxue , Chen Song , Zhan Shengpeng , Li Jian 
Published: June 2019

AbstractThe oxidation behavior of the synthetic ester oils di‐isooctyl adipate (DOA) and tri‐isodecyl trimellitate (TDTM) was investigated by analysing the oxidation induction time and oxidation onset temperature via pressure differential scanning calorimetry tests, and the variation in viscosity after oven accelerated oxidation tests. Moreover, theoretical calculations of the fractional free volumes and oxygen diffusion coefficients of DOA and TDTM were performed, and atomistic‐scale insights into the oxidative mechanisms of both oils were proposed based on reactive molecular dynamic (RMD) simulations. Better oxidation resistance for TDTM was confirmed with experimental observations. RMD results indicated that the C―O bonds of the alcohol chain and ester group of DOA were susceptible to oxidation. However, only the dissociation of the C―O bond of the alcohol chain initiated the oxidation of TDTM. Additionally, more degradation fragments for DOA were identified, along with the formation of a polymerized product, while no large molecules formed for TDTM.
Attenuation of Palmitic Acid–Induced Lipotoxicity by Chlorogenic Acid through Activation of SIRT1 in Hepatocytes
Authors: Yang Lele , Wei Jinchao , Sheng Feiya , Li Peng 
Published: June 2019

ScopeSaturated free fatty acids (FFAs) induce hepatocyte lipotoxicity, wherein oxidative stress–associated mitochondrial dysfunction is mechanistically involved. Chlorogenic acid (CGA), a potent antioxidant and anti‐inflammatory compound, protects against high‐fat‐diet‐induced oxidative stress and mitochondrial dysfunction in liver. This study investigates whether CGA protects against FFA‐induced hepatocyte lipotoxicity via the regulation of mitochondrial fission/fusion and elucidates its underlying mechanisms.Methods and resultsAML12 cell, a non‐transformed hepatocyte cell line, is treated with palmitate. Here, it is shown that CGA prevents palmitate‐induced lipotoxicity by activation of SIRT1 regulated mitochondrial morphology. CGA treatment mitigates oxidative stress and mitochondrial dysfunction, as evidenced by a decrease in reactive oxygen species (ROS) production, and an increase in mitochondrial mass and mitochondrial membrane potential. CGA also significantly decreases Bax expression and thereby reduces mitochondria‐mediated caspase‐dependent apoptosis. Mechanistically, CGA attenuates ROS‐induced mitochondrial fragmentation by inhibiting dynamin‐related protein 1 (Drp1) and enhancing Mfn2 expression. In contrast, the inhibitory effects of CGA on the generation of mitochondrial ROS and Drp1 are blocked by siRNA knockdown of SIRT1.ConclusionCollectively, these findings show that supplementation with CGA protects hepatocytes from FFA‐induced lipotoxicity through activation of SIRT1, which reverses the oxidative stress and dysfunction of mitochondrial biogenesis directly.
On transformations and shape functions for enhanced assumed strain elements
Authors: Pfefferkorn Robin , Betsch Peter 
Published: June 2019

SummaryWe summarize several previously published geometrically nonlinear EAS elements and compare their behavior. Various transformations for the compatible and enhanced deformation gradient are examined. Their effect on the patch test is one main concern of the work, and it is shown numerically and with a novel analytic proof that the improved EAS element proposed by Simo et al in 1993 does not fulfill the patch test. We propose a modification to overcome that drawback without losing the favorable locking‐free behavior of that element. Furthermore, a new transformation for the enhanced field is proposed and motivated in a curvilinear coordinate frame. It is shown in numerical tests that this novel approach outperforms all previously introduced transformations.
Influence of the hybrid materials based on carbon nanotubes and tannic acid on the rheological, thermal and mechanical performances of nitrile butadiene rubber composites
Authors: Fan Yuan , Cho Ur Ryong 
Published: June 2019

AbstractIn this work, hybrid composites are consisting of single wall carbon nanotubes (CNT) and tannic acid (TA) embedded in nitrile butadiene rubber (NBR) matrix using kneading followed by the hot‐pressing method. The CNT and TA were mixed to NBR at different ratio and the obtained composites were subjected to morphological, rheological and thermal analysis as well as mechanical properties. The tensile test results manifested that both CNT and TA can be used as the reinforcing fillers, while the NBR composites filled with CNT exhibited a stronger mechanical behavior, indicating CNT was shown to be the more effective in tensile strength. Furthermore, the organic‐inorganic hybrid fillers presented enhancement of mechanical properties as compared to the neat NBR.
Wound healing activity and phytochemical screening of purified fractions of Sempervivum tectorum L. leaves on HCT 116
Authors: Cattaneo Fabio , De Marino Simona , Parisi Melania , Festa Carmen , Castaldo Martina , Finamore Claudia , Duraturo Francesca , Zollo Cristiana , Ammendola Rosario , Zollo Franco , Iorizzi Maria 
Published: June 2019

AbstractIntroductionSempervivum tectorum L. (Crassulaceae), is a succulent perennial plant widespread in Mediterranean countries and commonly used in traditional medicine for ear inflammation, ulcers and skin rashes as a refrigerant and astringent.ObjectiveTo demonstrate the therapeutic effects of the plant, various fractions were purified and characterised. The potential wound healing activity, proliferation rate and intracellular signalling cascades were investigated by using human epithelial colorectal carcinoma (HCT 116) cells.MethodologyAn extraction method without organic solvents was applied for the first time. The purification was carried out by droplet counter current chromatography (DCCC) coupled with high‐performance liquid chromatography (HPLC) and electrospray ionisation mass spectrometry (ESI‐MS) data. By nuclear magnetic resonance (NMR) [1H, 13C and two‐dimensional (2D) experiments] pure components were identified. Wound healing and cell proliferation assays were utilised to determine the role of the isolated S. tectorum (SVT) fraction on cellular migration and proliferation. The signalling pathways elicited from the SVT fractions, were analysed by Western blot analysis.ResultsIn this study two rare natural components were identified, namely monosaccharide sedoheptulose and polyalcohol 2‐C‐methyl‐D‐erythritol, along with known organic acids and flavonoids. The fractions with high level of sedoheptulose enhance the proliferation and the cellular migration of epithelial HCT 116 cells. The intracellular signalling cascades elicited from the purified fractions induce the c‐Src‐mediated transactivation of EGFR and the activation of the STAT3 pathway which, in turn, are crucially involved in the cellular proliferation and migration.ConclusionsOur study demonstrates the efficacy of purified fractions of S. tectorum L. in enhancing cellular proliferation and migration, suggesting their potential role as topical therapeutic treatments for wound healing.
Accurate diagnosis of fetal cleft lip/palate by typical signs of magnetic resonance imaging
Authors: Tian Mimi , Xiao Lianxiang , Jian Nan , Wei Xinhong , Liu Shuwei , Zhao Hui , Li Guan , Zhang Shuai , Liang Wenjia , Lin Nan , Lin Xiangtao 
Published: June 2019

AbstractObjectiveThis study aims to evaluate the accuracy of magnetic resonance imaging (MRI) in diagnosing orofacial clefts and proposes specific signs for determining the type of cleft.MethodsPregnant women in whom fetal facial malformations are suspected by ultrasonography (US) underwent 1.5 T MRI. The accuracy of the prenatal US and MRI diagnosis was compared with the postnatal findings.ResultsA total of 71 fetuses were included in the final analysis, which comprised of 35 cases of isolated cleft lip, six cases of cleft lip and alveolus, 21 cases of cleft lip and palate, four cases of isolated cleft palate, and five normal fetuses. MRI was more sensitive than US (MRI 100%, US 77.5%; Fisher's exact test: MRI vs US P=0.000). The accuracy of MRI for all types was 100%. Specific signs (Inverted T, L/anti‐L, U, and “Notch” signs) were proposed, indicating the normal hard, unilateral cleft, bilateral cleft, and cleft soft palates, respectively, which can facilitate the identification of different types of cleft palates.ConclusionMRI can accurately diagnose the type of cleft based on typical signs, which can serve as a definite diagnostic modality and an effective supplement of US.
Proteome Dataset of Qualea grandiflora Mart. (Vochysiaceae) by LC–MS/MS Label‐Free Identification in Response to Aluminum
Authors: Cury Natália Faustino , e Silva Renata Cristina Costa , Fayad Michelle , Fontes Wagner , Ricart Carlos André Ornelas , Castro Mariana de Sousa , Silveira Conceição Eneida dos Santos , Valle de Sousa Marcelo , Pereira Luiz Alfredo Rodrigues 
Published: June 2019

AbstractThis dataset brief is about the descriptive proteome of Qualea grandiflora plants by label free mass spectrometry (LC–MS/MS). Q. grandiflora is a plant that accumulates aluminum (Al) in high quantities and requires it for growth and development. Although quite relevant for the understanding of Al effects on plants, the proteome of Q. grandiflora has not been studied yet. Therefore, the current proteome analysis identifies a total of 2010 proteins. Furthermore, the identified Q. grandiflora root proteins are associated with several crucial molecular functions, biological processes, and cellular sites. Hence, the proteome analysis of Q. grandiflora will contribute to unravel how plants evolved to cope with high levels of Al in soils. All data can be accessed at the Centre for Computational Mass Spectrometry – MassIVE MSV000082284 – https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=adb9647282a5421a9cffe3124c060f46
Conformational analysis of diols: Role of the linker on the relative orientation of hydroxyl groups
Authors: Zoric Marija R. , Singh Varun , Zeller Matthias , Glusac Ksenija D. 
Published: June 2019

AbstractConformational flexibility of three covalently linked alcohol dimers, composed of xanthenol units and diphenyl ether (DPE(OH)2), 9,9‐dimethylxanthene (XAN(OH)2), or biphenyl (BP(OH)2) linkers was studied. The relative orientation of the two alcohol units (In‐In, In‐Out, and Out‐Out conformers) in the model compounds was investigated using NMR spectroscopy, X‐ray crystallography, and density functional theory (DFT) calculations. Diols containing rigid linkers, such as XAN(OH)2 and BP(OH)2, favor the formation of an In‐In conformer in solution, and the interconversion between different conformers was slow on the NMR timescale. Interestingly, XAN(OH)2 adopted an In‐Out conformation in the crystalline solid state, possibly due to additional intermolecular interactions. More flexible DPE(OH)2 was found to freely interconvert on the NMR timescale. This study provides important structural information that can be utilized in catalysis, metal‐ligation, and other applications.
A new cardo bisphenol monomer containing pendant azido group and the resulting aromatic polyesters
Authors: Maher Deepak M. , Nagane Samadhan S. , Jadhav Uday A. , Salunkhe Pravin H. , Tawade Bhausaheb V. , Wadgaonkar Prakash P. 
Published: June 2019

ABSTRACTExpanding on our strategy to synthesize aromatic step‐growth polymers containing pendant clickable azido groups via functional monomer approach, we have now designed and synthesized a new cardo bisphenol, viz., 2‐(2‐azidoethyl)‐3, 3‐bis(4‐hydroxyphenyl) isoindolin‐1‐one (PPH‐N3). PPH‐N3was conveniently synthesized starting from commercially available phenolphthalein by a three‐step route in an overall yield of 65% using simple organic transformations. Aromatic (co)polyesters bearing pendant azido groups were synthesized by low‐temperature solution polycondensation of PPH‐N3or different molar ratios of PPH‐N3and bisphenol‐A (BPA) with aromatic diacid chlorides in dry dichloromethane in the presence of triethylamine (TEA) as a base. The formation of medium to reasonably high‐molecular‐weight (co)polyesters was evidenced from intrinsic viscosity and number‐average molecular‐weight measurements that were in the range 0.52–0.85 dL/g and 16,700–28,200, respectively. Tough, transparent, and flexible films could be cast from chloroform solutions of these (co)polyesters. (Co)polyesters were characterized using FTIR,1H NMR,13C NMR spectroscopy, XRD, and TGA. The thermal curing reaction of (co)polyesters involving decomposition of azido groups was studied by DSC analysis. The chemical modification of a representative copolyester containing pendant azido groups was carried out quantitatively using catalyst‐free azide‐maleimide cycloaddition reaction with two maleimides, namely,N‐methylmaleimide andN‐hexylmaleimide. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 1516–1526
Multilevel logistic cluster‐weighted model for outcome evaluation in health care*
Authors: Berta Paolo , Vinciotti Veronica 
Published: June 2019

AbstractIn health care, multilevel models are typically used to evaluate hospitals' performance and to rank hospitals accordingly. While multilevel models capture the hierarchical structure in the data, such as the grouping of patients into hospitals, these models do not account for additional latent structures. In this paper, we develop a novel multilevel logistic cluster‐weighted model which can predict a binary outcome, such as mortality within 30 days of discharge, while accounting both for known and latent structures of the data. We develop an Expectation‐Maximization algorithm for parameter estimation and a parametric bootstrap approach for assessing the variability of the estimators. Using a rich data set of the Lombardy (Italy) health care system and focussing on the two wards of cardiosurgery and medicine, we show how the proposed model detects, in both cases, two well‐defined clusters within the patient to hospital hierarchical structure of the data. A comparison with standard multilevel and cluster‐weighted approaches reveals a better fit of the proposed model and a greater insight into the structure of the data. We show how this can have implications in the resulting league tables and thus how the proposed model can be a useful tool for policy‐makers and healthcare managers to conduct hospital evaluations.
Design, Synthesis and Docking of Linear and Hairpin‐Like Alpha Helix Mimetics Based on Alkoxylated Oligobenzamide
Authors: Wang Xiang , Zhu Guanhua , Liang Wenjie , Zhao Siqi , Yuan Lvbing , Zhou Xiaohu , Lu Lanyuan , Xu Hai 
Published: June 2019

AbstractA series of 2‐O‐alkylated and 3‐O‐alkylated benzamide monomers and oligomers with various side chains were synthesized through an iterative (n+1) elongation approach. Based on these synthetic benzamide strands, a range of corresponding 2‐O‐alkylated and 3‐O‐alkylated oligobenzamide α‐α “hairpin” mimetics were successfully prepared by different diacids reactions with amino‐terminated benzamide oligomers or monomers in the presence of oxalyl chloride with the catalytic amount of DMF. Over fifty 2‐O‐alkylated and 3‐O‐alkylated oligobenzamide were synthesized to form alpha helix mimetics. A reverse docking was performed to screen the proteins of biological interest and identified potential biologically important proteins targeted by our molecules. A 2‐O‐alkylated oligobenzamide trimer ligand and a 2‐O‐alkylated oligobenzamide harpin ligand show high binding affinity to identified proteins with a good shape complementarity in their binding pockets.
In‐situ Formation of a Dinuclear Al(III) Complex in Friedel‐Crafts Sulfoxidation of 2‐Naphthol with Thionyl Chloride
Authors: Bikas Rahman , Noshiranzadeh Nader , Khodaei Mina , Ślepokura Katarzyna , Lis Tadeusz 
Published: June 2019

AbstractA new dinuclear Al(III) complex has been prepared by in situ Friedel‐Crafts sulfoxidation of 2‐naphthol with thionyl chloride (SOCl2) and AlCl3 as catalyst. The product was characterized by elemental analysis, spectroscopic methods and single crystal X‐ray analysis. X‐ray diffraction indicated that the product is a centrosymmetric dinuclear Al(III) complex, [Al(bn)(μ−OCH3)(CH3OH)]2 (1), where bn2− is a O3‐donor 1,1′‐sulfonylbis(naphtholate) ligand obtained by in situ reaction of materials. The coordination environment around the Al(III) ions is distorted octahedral (AlO6) and the Al(III) ions are connected together by methoxy bridging ligands. Complex 1 crystallizes in triclinic system and Al(III)⋅⋅⋅Al(III) separation is 2.886(2) Å. The dimeric structure is stabilized by two intramolecular O−H⋅⋅⋅O hydrogen bonds, while the intermolecular interactions are provided by C–H⋅⋅⋅π and π–π contacts.
KI/K2S2O8‐Mediated C‐S/C‐N Bond Formation: One‐Pot Regioselective Synthesis of 5H‐Thiazolo[3,2‐a]pyrimidines
Authors: Yang Zan , Liu Si , Li An , Liao Jiashu , Li Lijun , Yang Tao , Zhou Congshan 
Published: June 2019

AbstractA new strategy for the synthesis of 5H‐thiazolo[3,2‐a]pyrimidines from KI/K2S2O8 mediated C−S and C−N bond tandem cyclization reaction of enaminones with 3,4‐dihydropyrimidin‐2(1H)‐thiones has been developed. This method features inexpensive catalyst, base free and transition‐metal free with simple procedure, affording the desired products in moderate to excellent yields.
Formation Mechanism of Silica Particles with Dendritic Structure
Authors: Qu Qishu , Li Wanying , Wu Qing 
Published: June 2019

AbstractThe silica particles having a dendritic structure (kcc‐1) synthesized by the biphase method are a novel porous material. In this work, the effect of the disturbance state at the oil‐water biphase interface on the reaction was investigated. The experimental results showed that when the oil‐water biphase interface was in an absolute state of quiescence, no silica particles could be obtained regardless of the temperature of 70 °C or 140 °C were used for reaction. However, when there was a disturbance in the oil‐water biphase interface, whether the disturbance was a very slight disturbance caused by convection or a severe disturbance due to agitation, porous silica particles with kcc‐1 structure could be prepared. Based on the above experimental results, we propose that the formation mechanism of kcc‐1 particles mainly includes the following three steps: (1) interface disturbance induces deformation of surfactant molecules to form micelles; (2) deformation of micelles leads to hydrolysis of tetraethyl orthosilicate; (3) the micelles modified with silica form a porous silica particle having a kcc‐1 structure through cooperative interaction.