bluuebunny/crossref_metadata_2025_split huggingface dataset:
An accurate and interpretable deep learning model for environmental properties prediction using hybrid molecular representations
Authors: Zhang Jun , Wang Qin , Su Yang , Jin Saimeng , Ren Jingzheng , Eden Mario , Shen Weifeng 
Published: February 2022

AbstractLipophilicity, as quantified by the decimal logarithm of the octanol–water partition coefficient (logKOW), is an essential environmental property. Deep neural networks (DNNs) based quantitative structure–property relationship (QSPR) studies have received more and more attention because of their excellent performance for prediction. However, the black‐box nature of DNNs limits the application range where interpretability is essential. Hence, this study aims to develop an accurate and interpretable deep neural network (AI‐DNN) model for logKOWprediction. A hybrid method of molecular representation was employed to guarantee the accuracy of the proposed AI‐DNN model. The hybrid molecular representations are able to integrate the directed message passing neural networks (D‐MPNNs) learned molecular representations and the fixed molecule‐level features of CDK descriptors, and can capture both the local and the global features of overall molecule. The performance analysis shows that the proposed QSPR model exhibits promising predictive accuracy and discriminative power in the structural isomers and stereoisomers. Moreover, the Monte Carlo Tree Search (MCTS) approach was used to interpret the proposed AI‐DNN model by identifying the molecular substructures contributed to the lipophilicity. This interpretability can be applied to critical fields where there is a high demand for interpretable deep networks, such as green solvent design and drug discovery.
Caregivers evaluate independence in individuals with Down syndrome
Authors: Santoro Stephanie L. , Hendrix James , White Nicole , Chandan Priya 
Published: February 2022

AbstractIndependence is both a sense of autonomy and self‐reliance coupled with the skills to complete tasks without assistance. Questionnaire of caregivers of individuals with Down syndrome asked about factors related to independence on six topics: safety, communication, self‐care, daily living, social/leisure, and vocational/employment. Responses from 408 caregivers to an independence questionnaire were received, and summarized using means and frequencies. Top goals by topic were safety from sexual abuse, communicating wants and needs, toileting independently, living independently/semi‐independently, engaging in leisure time appropriately, and reading and writing. Independence is a complex, multifactorial phenomenon which varies among individuals with DS.
Zirconium dioxide@phosphazene for enhancing mechanical property, flame retardancy, and thermal property of polythiourethane composites
Authors: Jia Yaya , Jin Junsu , Meng Hong 
Published: February 2022

AbstractIntroducing high strength inorganic nanoparticles has emerged as an effective strategy to optimize the comprehensive properties of polymers, but good dispersion must be maintained to avoid clustering of inorganic nanoparticles. We report a novel phosphazene‐coated ZrO2 nanoparticles (ZrO2@PZS) prepared by a simple ultrasonic method to further enhance thermal, mechanical, optical properties and flame retardancy of polythiourethane (PTU). ZrO2@PZS nanoparticles presented good dispersion in composites, with regular spherical core‐shell structures exhibiting significant enhancement effects for overall performance of PTU composites, through strong interfacial interaction. Studies revealed that regular spherical ZrO2@PZS strengthened thermal and tensile properties of PTU, which reached 62.8°C and 79.28 MPa respectively. More importantly, PTU composites showed good flame retardancy through catalytic carbonization, condensed phase shielding and gas phase dilution effect of ZrO2@PZS, where the limiting oxygen index was increased to 25.39% from 20.39%. Moreover, the peak heat release rate, total heat release and smoke production rate could be reduced by 23.5%, 27.7% and 40.0%, respectively. In brief, PTU composites show excellent potential in high strength special fireproof lenses.
Preparation and characterization of maleic anhydride‐based double‐monomer grafted polylactic acid compatibilizer
Authors: Linghu Changkai , Xie Lijin , Yang Le , Li Xiaolong , Tao Yao , Xu Yinhan , Luo Zhu 
Published: February 2022

AbstractGrafted maleic anhydrides (MAHs) are common compatibilizers, and the Epoxy (EP) group exhibits high activity of epoxy functional groups and strong affinity with both acidic and basic groups. Therefore, high efficiency and broad‐spectrum compatibilizers can be obtained by grafting these two monomers onto the polymer molecular chain. In this study, the grafted MAH was used as the graft platform to add the second graft monomer, and the bisphenol A epoxy resin (E51) with two epoxy functional groups or the tri‐epoxy functional triglycidyl isocyanurate (TGIC), was added into the polylactic acid molecular chain, in order to prepare the double‐monomer grafted PLA compatibilizers. Three kinds of compatibilizers, polylactic acid grafted maleic anhydride (PLA‐g‐MAH), polylactic acid double grafted maleic anhydride/bisphenol A epoxy resin (PLA‐g‐MAH‐E51), and polylactic acid double grafted maleic anhydride/triglycidyl isocyanurate (PLA‐g‐MAH‐TGIC) were successfully prepared using this single‐step method. Finally, FTIR and 1H‐NMR were adopted to measure the grafting degrees and structures of the grafted products. The grafting degree of PLA‐g‐MAH20% was 5.36%, the MAH and EP grafting degrees of PLA‐g‐MAH 20%‐E51 6% were 2.47% and 1.15%, respectively, and the MAH and EP grafting degrees of PLA‐g‐MAH 20%‐TGIC6% were 2.30% and 0.93%, respectively. A portion of that EP was grafted onto the PLA molecular chain by reacting with grafted anhydride, resulting in a decrease in the number of grafted anhydride groups.
Design, fabrication, and analysis of spatially heterogeneous scaffold by melt electrospinning writing of poly(ε‐Caprolactone)
Authors: Zhang Fucheng , Cao Kai , Zaeri Ahmadreza , Zgeib Ralf , Chang Robert C. 
Published: February 2022

AbstractMelt electrospinning writing (MEW) that processes molten polymers has emerged as a reliable method to fabricate high‐fidelity fibrous tissue scaffolds for investigation of cell biological performance as a function of structural features. However, most of the current investigations have focused on the scaffolds with homogeneous features, which can yield homogeneous cell performance outcomes as expected. In contrast, spatially heterogeneous scaffolds with well‐defined, non‐uniform pore attributes can serve as biomimetic, multiplexed platforms for biological investigations. In this study, an analytically derived general heterogeneous toolpath design model is introduced. In addition to the traditional orthogonal fiber orientations, fiber placement along diagonal directions is introduced to generate semi‐0‐θ patterned or 0‐θ patterned heterogeneous scaffolds. By specifying model parameters and hence tuning the relative location of the diagonal fibers to orthogonal fibers, the customized heterogeneous scaffolds produced can possess at most three different pore morphologies. The various distributions of different pore morphologies within one scaffold are subsequently mapped by an advanced mathematical matrix method for the first time. Moreover, the proportion of different pore morphologies of semi‐0‐θ patterned scaffolds can be obtained numerically. Finally, this proposed analytical design model is preliminarily validated by fabrication using a MEW printing process.
Luminescence properties of neodymium, samarium, and europium niobate and tantalate thin films
Authors: Brunckova Helena , Rocha Lucas Alonso , Nassar Eduardo Jose , Moscardini Susane Bonamin , Kolev Hristo 
Published: February 2022

AbstractThin films of lanthanide orthoniobate LnNbO4 (LnNO) and orthotantalate LnTaO4 (LnTO), (Ln = Nd, Sm, Eu) were fabricated using the sol–gel method with subsequent spin‐coating on the PbZrO3/Al2O3 substrate and annealing at 1000°C. X‐ray diffraction patterns showed monoclinic M‐LnNbO4 or M´‐LnTaO4, which coexists with the orthorhombic or tetragonal phase. X‐ray photoelectron spectroscopy demonstrated the presence of Nd3+, Sm3+/Sm2+ and Eu3+/Eu2+ ions. The luminescence properties of polymorphic films were investigated. Excitation spectra of PbZrO3 interlayer represented broad bands at 410 and 550 nm that were assigned to charge transfer bands (CTB). In all films, the CTB broad band at ~275 nm related to charge transfer transition of Ln3+→O2− and NbO43− or TaO43− groups. In excitation spectra, 4I9/2→4G5/2 (Nd3+), 6H5/2→6P3/2 (Sm3+) and 7F0→5L6 (Eu3+) transitions (at 585, 402 and 395 nm), respectively were found to be more intense than any other Ln3+ transition. The emission spectra showed narrow and intense bands at 1065, 600, and 614 nm that were ascribed to Nd3+, Sm3+, and Eu3+ 4f–f intraconfigurational transitions 4F3/2→4I11/2, 4G5/2→6H7/2, and 5D0→7F2, respectively. The excellent luminescence properties of films make them new potential groups for visible and/or near‐infrared applications such as sensors and imaging equipment.
Daidzin inhibits hepatocellular carcinoma survival by interfering with the glycolytic/gluconeogenic pathway through downregulation of TPI1
Authors: Li Lanqing , Xu Haiying , Qu Linghang , Xu Kang , Liu Xianqiong 
Published: February 2022

AbstractDaidzin (DDZ) is a natural brassin‐like compound extracted from the soybean, and has been found to have therapeutic potential against tumors in recent years. This study investigates the therapeutic effect of DDZ on hepatocellular carcinoma cells and elucidates the possible mechanisms of action. The viability of HCCLM3 and Hep3B cells was detected by MTT assay. Western blots and qPCR were used to detect the protein and mRNA levels of proliferation and apoptosis related genes. Gas chromatography–mass spectrometry (GC–MS) was used for metabolome analysis. In vivo antitumor effects were assessed in nude mice engrafted with HCC cell lines. Our results show that DDZ treatment dose‐dependently inhibited cell viability, migration, and survival. The expressions of CDK1, BCL2, MYC, and survivin were reduced, while the expressions of BAX and PARP were increased in DDZ treated cells. The differentially expressed metabolites detected in DDZ treated cultures are associated with glycolysis/gluconeogenesis pathways. Bioinformatic analysis identified TPI1, a gene in the glycolysis pathway with prognostic value for hepatocellular carcinoma (HCC), and DDZ treatment downregulated this gene. In vivo experiments show that DDZ significantly reduced the tumor volume and weight, and inhibited Ki67 expression within tumors. This study shows that DDZ interfered with the survival and migration of hepatocellular carcinoma cells, likely via TPI1 and the gluconeogenesis pathway.
The influence of social commerce on eco‐friendly consumer behavior: Technological and social roles
Authors: Gao Biao , Li Zhen , Yan Jun 
Published: February 2022

AbstractThere is much evidence that consumers' eco‐friendly consumption behaviors have changed with the development of the mobile internet economy and social networks. Social commerce, which combines social media and e‐commerce, is widely used to promote eco‐friendly consumption behavior. However, there has been insufficient empirical research into how technological and social factors affect consumers' eco‐friendly behavior in the social commerce context. Taking the “Green Box Area” program based on Alibaba Group's two mobile apps as the research object, this study developed a model that integrated technological and social roles to predict consumers' eco‐friendly behavior. Using data from 468 users participating in the “Green Box Area” program, structural equation modeling analysis suggested that technological and social factors are essential predictors of consumers' eco‐friendly behavior in both short‐term and medium‐/long‐term models. Furthermore, consumer achievement played a critical mediating role in the causal chain of social factors influencing eco‐friendly behavior. Additionally, the findings showed that perceived ease of use and social influence significantly affected short‐term but not medium‐/long‐term eco‐friendly behavior. Conversely, social interaction affected eco‐friendly behavior only in the medium‐/long‐term. The results offer implications for policymakers and social commerce practitioners to consider the effective promotion of consumers' eco‐friendly behavior.
Biochanin A Attenuates Cardiomyopathy in Type 2 Diabetic Rats by Increasing SIRT1 Expression and Reducing Oxidative Stress
Authors: Oza Manisha J. , Kulkarni Yogesh A. 
Published: February 2022

AbstractDiabetic cardiomyopathy is one of the major complications in type 2 diabetes associated with myocardial structure abnormality and major cause of morbidity in type 2 diabetic patients. Biochanin A is a methylated isoflavone present in flowering tops of Trifolium pratense reported for anti‐inflammatory, anti‐oxidant, anti‐infective, anti‐cancer and anti‐diabetic activity. The study was designed to assess the efficacy of Biochanin A in type 2 diabetic cardiomyopathy. Type 2 diabetes was induced in rats feeding high fat diet for two weeks and administration of single low dose of streptozotocin. Biochanin A was administered for 16 weeks orally once in a day (10, 20 and 40 mg/kg of body weight). Various parameters such as blood glucose, cardiac markers, oxidative stress and hemodynamic parameters, immunohistochemical, histopathological investigation and SIRT1 expression were measured at the end of the study. Biochanin A treatment resulted into reduction in plasma concentration of cardiac markers along with reduction in hyperglycemia, hyperlipidemia and oxidative stress in cardiac tissue. Biochanin A treated animals also demonstrated improvement in hemodynamic parameters. Diabetic animals treated with different doses of Biochanin A shown increased SIRT1 expression in cardiac tissue, and also confirmed reduced cardiac hypertrophy and cardiac protection in histopathological study. Outcome of the study indicates that Biochanin A is the potential candidate to control hyperglycemia, oxidative stress and improve SIRT1 expression in cardiac tissue. Biochanin A might be considered as potential candidate to control progression of cardiomyopathy in type 2 diabetes mellitus.
Pre‐existing singleton E138A mutations in the reverse transcriptase gene do not affect the efficacy of first‐line antiretroviral therapy regimens using rilpivirine in human immunodeficiency virus‐infected patients
Authors: Kuznetsova Anna , Lebedev Aleksey , Gromov Konstantin , Kazennova Elena , Zazzi Maurizio , Incardona Francesca , Sönnerborg Anders , Bobkova Marina 
Published: February 2022

AbstractGeneral consensus suggests that even singleton E138A mutations in HIV reverse transcriptase at baseline are associated with resistance to rilpivirine (RPV). We detected 11 pre‐existing E138A carriers treated with RPV in the pan European EuResist database. However, all 11 patients presented with full virological efficacy for first‐line RPV‐based ART regimens.
Clinical implications of combination therapy with quizartinib and craniospinal irradiation for refractory acute myeloid leukemia positive for FMS‐like tyrosine kinase 3‐internal tandem duplication with central nervous system involvement
Authors: Suga Makiko , Fukushima Kentaro , Ueda Tomoaki , Arai Yasuyuki , Nakagawa Shunsaku , Minami Yosuke , Toda Jun , Hino Akihisa , Fujita Jiro , Yokota Takafumi , Hosen Naoki 
Published: February 2022

AbstractFMS‐like tyrosine kinase 3‐internal tandem duplication (FLT3‐ITD) mutation‐positive acute myeloid leukemia (AML) has a poor prognosis. We report the first case of successful bridge therapy of novel FLT3 inhibitor, quizartinib, to umbilical cord blood stem cell transplantation for FLT3‐ITD‐positive AML‐primary induction failure patients with central nervous system involvement.
Autoimmune polyglandular syndrome type 3: A case report of an unusual presentation and literature review
Authors: Apolinario Michael , Brussels Aaron , Cook Curtiss B. , Yang Shaun 
Published: February 2022

AbstractAutoimmune polyglandular syndromes (APS) are rare disorders characterized by auto‐destruction of endocrine and non‐endocrine organs by organ‐specific antibody‐directed T‐lymphocytic infiltration. This case highlights a 29‐year‐old Caucasian man with vitiligo found to have significant neurological abnormalities in the setting of newly diagnosed pernicious anemia and thyroid autoimmune disease.
Acute obstructive pancreatitis secondary to migration of a gastrostomy tube into duodenum
Authors: Yanagisawa Waka , Oh Daniel DongKuen , Perera Dinushi , Rodrigues Sebastian 
Published: February 2022

AbstractPercutaneous endoscopic gastrostomy (PEG) tube is a common procedure. This discusses the rare complication of acute pancreatitis, due to tube migration, causing obstruction of the ampulla of Vater. Radiological confirmation of tubes prior to the usage may aid in preventing this reversible complication.
Giant basal cell carcinoma of anterior chest wall reveals metastasis to lungs: A case report
Authors: Ahmad Saad , Song David , Reyes Jonathan Vincent , Durrance Richard Jesse , Jaiswal Vikash , Pokhrel Nishan Babu , Alluri Raju , Awerbuch Elizabeth 
Published: February 2022

AbstractBasal cell carcinoma (BCC) is the most common cutaneous malignancy in the world, and the incidence of pulmonary metastasis is exceedingly rare. We present a case of middle‐aged male with findings consistent with BCC with metastasis to the lungs managed with surgical resection and the use of targeted therapy using the hedgehog pathway inhibitor with improvement.
Recent Progress in Direct DME Synthesis and Potential of Bifunctional Catalysts
Authors: Banivaheb Soudeh , Pitter Stephan , Delgado Karla Herrera , Rubin Michael , Sauer Jörg , Dittmeyer Roland 
Published: February 2022

AbstractPtX technologies are one major building block of the future energy system based on renewables sources. Dimethyl ether (DME) is an important PtX product that can be used as intermediate the production of CO2‐neutral base chemicals. New applications lead to an increase of the global production and the optimization of the process efficiency, especially when considering decentralized synthesis. This review article puts some spotlights on recent developments in methanol and the direct DME synthesis with a special focus on the modeling and bifunctional catalyst. This study is expected to provide a foundation for future works in the field of catalysis research based on catalysts design and kinetic modeling.
Cilostazol combined with P2Y12 receptor inhibitors: A substitute antiplatelet regimen for aspirin‐intolerant patients undergoing percutaneous coronary stent implantation
Authors: Zhao Yikai , Zhou Peng , Gao Wen , Zhong Haoxuan , Chen Yufei , Chen Wei , Waresi Maieryemu , Xie Kun , Shi Haiming , Gong Hui , He Guibin , Qiu Zhaohui , Luo Xinping , Li Jian 
Published: February 2022

AbstractBackgroundCilostazol combined with P2Y12 receptor inhibitor has been used as a substitute regimen for aspirin‐intolerant patients undergoing percutaneous coronary stent implantation on a small scale. Its exact impact on platelet functions and clinical benefits of aspirin‐intolerant patients is unknown.HypothesisCilostazol combined with P2Y12 receptor inhibitors could be used as a substitute antiplatelet regimen for aspirin‐intolerant patients undergoing percutaneous coronary stent implantation.MethodsIn this multicenter prospective cohort trial, patients undergoing elective percutaneous coronary stent implantation were assigned to the cilostazol group (cilostazol plus P2Y12 receptor inhibitors), based on aspirin intolerance criteria, or the aspirin group (aspirin plus P2Y12 receptor inhibitors). Platelet PAC‐1, CD62p, and vasodilator‐stimulated phosphoprotein phosphorylation (VASP‐P) were detected by flow cytometry. The primary endpoints were major adverse cardiovascular and cerebrovascular events (MACCE) including all‐cause death, acute myocardial infarction, emerging arrhythmia, nonfatal stroke, and heart failure. The secondary endpoints were the Bleeding Academic Research Consortium (BARC) bleeding events.ResultsOne hundred and fifty‐four aspirin‐intolerant percutaneous coronary stent implantation patients and 154 matched aspirin‐tolerant patients from a total of 2059 percutaneous coronary stent implantation patients were enrolled. The relative activation level of PAC‐1, CD62p, and platelet reaction index reflected by the VASP‐P test were similar in the two groups (p > .05). After 12 months of follow‐up, the incidence of all‐cause death was 1.9% in the cilostazol group and 1.3% in the aspirin group (risk ratio [RR], 1.500; 95% confidence interval [CI], 0.254–8.852; p = 1.000); the incidence of acute myocardial infarction was 0.6% in the cilostazol group and 1.3% in the aspirin group (RR, 0.500; 95% CI, 0.046–5.457; p = 1.000). No significant difference was seen in other MACCE events, or in any types of BARC bleeding events.ConclusionsCilostazol combined with P2Y12 inhibitors was not inferior to aspirin‐based standard therapy and could be used as a reasonable substitute antiplatelet regimen for aspirin‐intolerant patients undergoing percutaneous coronary stent implantation, but again with limitations, which required a larger sample and longer follow‐up to confirm its efficacy.