bluuebunny/crossref_metadata_2025_split huggingface dataset:
Machine learning of big data in gaining insight into successful treatment of hypertension
Authors: Koren Gideon , Nordon Galia , Radinsky Kira , Shalev Varda 
Published: April 2018

AbstractDespite effective medications, rates of uncontrolled hypertension remain high. Treatment protocols are largely based on randomized trials and meta‐analyses of these studies. The objective of this study was to test the utility of machine learning of big data in gaining insight into the treatment of hypertension. We applied machine learning techniques such as decision trees and neural networks, to identify determinants that contribute to the success of hypertension drug treatment on a large set of patients. We also identified concomitant drugs not considered to have antihypertensive activity, which may contribute to lowering blood pressure (BP) control. Higher initial BP predicts lower success rates. Among the medication options and their combinations, treatment with beta blockers appears to be more commonly effective, which is not reflected in contemporary guidelines. Among numerous concomitant drugs taken by hypertensive patients, proton pump inhibitors (PPIs), and HMG CO‐A reductase inhibitors (statins) significantly improved the success rate of hypertension. In conclusions, machine learning of big data is a novel method to identify effective antihypertensive therapy and for repurposing medications already on the market for new indications. Our results related to beta blockers, stemming from machine learning of a large and diverse set of big data, in contrast to the much narrower criteria for randomized clinic trials (RCTs), should be corroborated and affirmed by other methods, as they hold potential promise for an old class of drugs which may be presently underutilized. These previously unrecognized effects of PPIs and statins have been very recently identified as effective in lowering BP in preliminary clinical observations, lending credibility to our big data results.
Is robotic beating heart totally endoscopic coronary artery bypass feasible for BMI > 35 morbidly obese patients?
Authors: Kitahara Hiroto , Patel Brooke , McCrorey Mackenzie , Nisivaco Sarah , Balkhy Husam H. 
Published: April 2018

AbstractBackgroundWe investigated the outcomes of morbidly obese patients after robotic beating heart totally endoscopic coronary artery bypass (BH‐TECAB).MethodsThis is a retrospective single center study. From July 2013 to December 2016, the outcomes of patients undergoing BH‐TECAB were reviewed.ResultsA total of 234 patients underwent BH‐TECAB (172 male, mean age 65.2 years). There were 43 morbidly obese patients defined as body mass index (BMI) greater than 35, and 191 non‐morbidly obese patients. Postoperative complications, or mortality in morbidly obese and other patients were similar except for prolonged ventilation >24 h (11.6% vs 2.1%, P = 0.008).ConclusionsMorbidly obese patients had an increased incidence of prolonged ventilation after BH‐TECAB, but an otherwise reasonably low morbidity and mortality similar to patients with a lower BMI. We believe that adoption of robotics technology allows for BH‐TECAB and can lead to improved outcomes in this high‐risk population.
Molecular mechanisms of embryonic implantation in mammals: Lessons from the gene manipulation of mice
Authors: Namiki Takafumi , Ito Junya , Kashiwazaki Naomi 
Published: April 2018

AbstractBackgroundHuman infertility has become a serious and social issue all over the world, especially in developed countries. Numerous types of assisted reproductive technology have been developed and are widely used to treat infertility. However, pregnancy outcomes require further improvement. It is essential to understand the cross‐talk between the uterus (mother) and the embryo (fetus) in pregnancy, which is a very complicated event.MethodsThe mammalian uterus requires many physiological and morphological changes for pregnancy‐associated events, including implantation, decidualization, placentation, and parturition, to occur. Here is discussed recent advances in the knowledge of the molecular mechanisms underlying these reproductive events — in particular, embryonic implantation and decidualization — based on original and review articles.Main findings (Results)In mice, embryonic implantation and decidualization are regulated by two steroid hormones: estrogen and progesterone. Along with these hormones, cytokines, cell‐cycle regulators, growth factors, and transcription factors have essential roles in implantation and decidualization in mice.ConclusionRecent studies using the gene manipulation of mice have given considerable insight into the molecular mechanisms underlying embryonic implantation and decidualization. However, as most of the findings are based on mice, comparative research using different mammalian species will be useful for a better understanding of the species‐dependent differences that are associated with reproductive events, including embryonic implantation.
Modulation of Twisted Intramolecular Charge Transfer Emission of 2‐(4′‐N,N‐Dimethylaminophenyl)imidazopyridines in Aqueous Cucurbit[7]uril+
Authors: Behera Santosh Kumar , Pegu Meenakshi , Krishnamoorthy Govindarajan 
Published: April 2018

AbstractThe twisted intramolecular charge transfer (TICT) of 2‐(4′‐N,N‐dimethylaminophenyl)imidazopyridines (DMAPIPs) is examined in aqueous cucurbit[7]uril (CB7). The fluorescence spectral changes show the formation of a 1:1 inclusion complex between CB7 and DMAPIPs. Using the fluorescence data the association constants for DMAPIP‐CB7 complexes are also estimated. High stabilization energy obtained from DFT calculation corroborates the stability of DMAPIP‐CB7 complexes. The studies infer that imidazopyridine moiety of the DMAPIPs present inside the CB7 cavity and the dimethylamino phenyl ring is present outside in bulk water. The TICT emission is observed from both the DMAPIPs in CB7 environment too. The biexponential decay illustrated the dual emission of the DMAPIPs in aqueous CB7.
Large Stokes Shifted Far‐Red to NIR‐Emitting D‐π‐A Coumarins: Combined Synthesis, Experimental, and Computational Investigation of Spectroscopic and Non‐Linear Optical Properties
Authors: Avhad Kiran C. , Patil Dinesh S. , Gawale Yogesh K. , Chitrambalam Subramaniyan , Sreenath Mavila C. , Joe Issac H. , Sekar Nagaiyan 
Published: April 2018

AbstractCoumarin based push‐pull fluorophores (COM‐1 to COM‐5) bearing thiophene π‐spacer were synthesized having a donor at 7‐position and acceptor at 3‐position. Increasing the π‐conjugation length shifts their fluorescence maxima to the longer wavelength (600–756 nm). All fluorophores exhibit positive emission solvatochromism, fluorescence lifetime is in the range of 1.31 to 2.18 ns, and are high thermal stability. The nonlinear optical behavior was investigated by calculating the first/second‐order hyperpolarizability using a spectroscopic and computational method wherein, COM‐3 shows higher optical nonlinearity (μβCT=987 x 10−48 e.s.u and μβ0=9758 x 10−48 e.s.u.) in DMF. Third‐order nonlinear optical parameters measured using the Z‐scan method in each closed and open aperture curves. The fluorophores possess the self‐focusing effect and show negative nonlinear absorption coefficient (β) and positive nonlinear refractive index (n). Among all fluorophores, COM‐5 shows better real part of third‐order susceptibility χ(3) in DMSO (8.58 x 10−13 e.s.u.). Bond length alternation (BLA), natural bond orbital analysis (NBO), and generalized Mulliken‐Hush (GMH) analysis were studied to give theoretical evidence to the effective charge transfer (CT). Quadratic optical nonlinearity and Z‐scan results show that these coumarin‐based fluorophores can be considered as promising candidates for organic NLOphores in material for nonlinear optics.
Synthesis of Antimony Trioxide Crystals with Various Morphologies and Their UV‐Vis‐NIR Reflectance Performance
Authors: Li Min , Zhu Lihua , Liu Xiaohong , Yu Youya , Zhang Huan , Yu Biqing , Zheng Jinbao , Zhang Nuowei , Yu Changlin , Chen Bing Hui 
Published: April 2018

AbstractThe antimony trioxide (Sb2O3) crystals with various morphologies were synthesized by a simple hydrothermal or solvothermal method. Sb2O3 shapes including nanorods, nanosheets, nanobelts, nanowires, flower‐like, cubic‐like and common powders have also been obtained by modulating experimental conditions of hydrothermal or solvothermal synthesis, such as concentration of antimony trichloride, solvent, surfactant, solution pH and synthesis temperature. The morphologies, microstructures and crystallite phase of Sb2O3 were characterized by scanning electronic microscopy (SEM) and X‐ray diffraction (XRD) techniques. The proposed formation mechanism of different morphologies of the Sb2O3 crystals was provided in this study. The ultraviolet‐visible‐near infrared (UV‐Vis‐NIR) reflectance performance of the Sb2O3 samples with different shapes was evaluated and the relationship of morphology‐UV‐Vis‐NIR reflectance performance was established in this work.
Porous Zr‐Bibenzyldiphosphonate Nanohybrid with Extra Hydroxy Species for Enhancive Upgrading of Biomass‐Based Levulinates
Authors: Yang Tingting , Zhao Wenfeng , Li Hu , Saravanamurugan Shunmugavel , Yang Song 
Published: April 2018

AbstractLewis acidic and/or basic sites are typically clarified to play a positive role in the cascade hydrogen transfer and lactonization process, while the influence of Brønsted acid species on the catalyst activity and stability is rarely studied. In this work, a new acid‐base bifunctional hybrid BPhZr with augmented average pore diameter was prepared from the assembly of ([1, 1’‐biphenyl]‐4,4’‐diylbis(methylene))diphosphonic acid with zirconium via a facile solvothermal method. The effects of reaction parameters, substrate scope, and metal ion type were investigated. Besides the promotional effect of moderate Lewis acid/base sites and improved texture properties, the presence of Brønsted acidic species (e. g., –OH) in BPhZr was demonstrated to positively promote the synthesis of γ‐valerolactone (GVL; ca. 95% yield) from levulinates via cascade transfer hydrogenation and lactonization. In comparison with previously reported catalysts, the BPhZr hybrid exhibited a superior activity in terms of TOF (3.2 h−1) and activation energy (21 kJ/mol) for the reaction. Moreover, BPhZr was found to be highly stable and recyclable in five consecutive cycles, showing no significant decrease in GVL yield and selectivity.
The Use of Spray Drying in Large Batch Synthesis of KB‐S@rGO Composite for High‐Performance Lithium‐Sulfur Batteries
Authors: Gu Junfang , Yuan Lixia , Liu Jing , Xiang Jingwei , Hao Zhangxiang , Liao Yaqi , Huang Yunhui 
Published: April 2018

AbstractIn addition to tackling the issues of the low sulfur (S) utilization and poor cycle stability caused by the low conductivity of S and the dissolution of the intermediate polysulfides, Li−S system also yearns for a simple and scalable synthetic route for the S‐based cathode material. Here we demonstrate that a facile spray drying method can be successfully applied to prepare the high‐performance KB−S@rGO composite based on easily obtained commercial raw materials. The spray drying process realizes a quasi‐core‐shell structure: the KB−S congeries enrich the core, and the large GO sheets tend to distribute in the shell and therefore package the KB−S core. A simple post heating‐process facilitate the uniform distribution of S and the partial reduction of the GO. The final KB−S@rGO composite achieves a significant enhancement in both S utilization and capacity retention: it reveals a high initial reversible capacity of 1250 mA h g−1 at 0.1 C. After 100 cycles, the cell still remains a reversible capacity of 883 mA h g−1, responding to a cycle decay value of 0.34% per cycle.
β‐Cyclodextrin in Water: As an Efficient Green Protocol for the Synthesis of Pyrimido[4, 5‐b]quinoline‐diones
Authors: Reddy Sirigireddy Sudharsan , Reddy Motakatla Venkata Krishna , Peddiahgari Vasu Govardhana Reddy  
Published: April 2018

AbstractAn efficient and straight forward strategy towards the construction of series of pyrimido[4, 5‐b]quinoline‐diones by the condensation of aldehyde, aniline and barbituric acid mediated by a supramolecular catalyst β‐cyclodextrinin in aqueous media has been demonstrated for the first time. The present protocol provides a benign route for the building up of the title compounds in environmentally safer reaction medium.
Multicycle Testing of P‐Mo–V Heteropoly Acid Catalysts in Oxidation of Substituted Phenols
Authors: Rodikova Yulia A. , Zhizhina Elena G. , Pai Zinaida P. 
Published: April 2018

AbstractA series of valuable para‐quinones, such as 2,3‐ and 2,6‐dimethyl‐1,4‐benzoquinones (Me2BQs), were synthesized via oxidation of the corresponding 2,3‐ and 2,6‐dimethylphenols by using homogeneous high‐vanadium solutions of heteropoly acids: H11P3Mo18V8’O87 (HPA‐8’) and H17P3Mo16V10’O89 (HPA‐10’). These catalysts were shown to be capable of interdependent and reversible change of their acid and oxidative properties, the efficient regeneration of which can be performed for 25 min. The complete optimization of reaction conditions allowed one to reach the selectivity of the desired Me2BQs in 95–97% and shorten the oxidation time. The structural integrity of heteropoly anions present in the catalyst solutions was found to persist during the repeated performing substrate oxidation and catalyst regeneration. The catalysts showed the preservation of stability and efficiency for 25 cycles, demonstrating the prospectivity of high‐vanadium heteropoly acids in oxidation of organic substances.
Computational Study on the Absorption Mechanisms of SO2 by Ionic Liquids
Authors: Wu Chongchong , Lü Renqing , Gates Ian D. 
Published: April 2018

AbstractA density functional theory study was conducted to explore the absorption mechanisms of SO2 by ionic liquids (ILs), including task specific ILs 1,1,3,3‐tetramethylguanidinium lactate ([TMG][LAC]), and normal ILs 1‐butyl‐3‐methylimidazolium tetrafluoroborate ([BMIM][BF4]) and 1‐butyl‐3‐methylimidazolium hexafluorophosphate ([BMIM][PF6]). The strength of chemical absorption by [TMG][LAC] is stronger than physical absorption, and the physical absorption energy follows the order of [TMG][LAC] > [BMIM][BF4] > [BMIM][PF6]. Other than O⋅⋅⋅H hydrogen bonding, S⋅⋅⋅O interactions are important for [TMG][LAC] physical absorption of SO2, and S⋅⋅⋅F interactions are critical for SO2 absorption by [BMIM][BF4] or [BMIM][PF6]. Both anions and cations of ILs contribute to the physical absorption of SO2. [TMG]+ plays an important role in the chemical reaction between SO2 and [TMG][LAC]. The proton transfer reaction barrier between 1,1,3,3‐tetramethylguanidine and lactic acid is 1.176 kcal/mol.
Methyl 2‐Nitrosobenzoate: A Simple Dehydrating Agent for the Synthesis of Nitriles from Aldoximes
Authors: Thunga Sanjeeva , Poshala Soumya , Kokatla Hari Prasad 
Published: April 2018

AbstractA simple and convenient synthesis of nitriles from the corresponding aldoximes using methyl 2‐nitrosobenzoate under milder condition has been developed. The reaction proceeds under weak alkaline conditions and, allows for the conversion of a wide variety of aldoximes including aromatic aldoximes, and heterocyclic aldoximes in good to excellent yields in short time. Notably, α, β‐unsaturated aldoximes were also compatible with the reaction conditions without any cis/trans isomerization of the double bonds. An unprotected hydroxyl and amine group has no effect on the reaction outcome.
Copper‐Catalyzed Alkoxylation as Key Step to Convert Isatin to Oxazinoindol‐2‐one Derivatives
Authors: Christodoulou Michael S. , Giofrè Sabrina , Broggini Gianluigi , Dalla Via Lisa , Mazza Alberto , Beccalli Egle M. 
Published: April 2018

AbstractThe treatment of N‐alkyl‐5,7‐dibromoisatin derivatives through the copper‐catalyzed sequential processes consisting of intra/intermolecular alkoxylation/amination or double alkoxylation provided the pyrrolo[1, 2,3‐de]‐1,4‐benzoxazine derivatives. Moreover, the alkoxylation/arylation process proceeded in a one‐pot fashion under tandem copper‐palladium catalysis affording 5‐(hetero)aryl substituted hetero‐tricyclic systems. Biological evaluation of the synthesized compounds showed antiproliferative activity on the low micromolar range.
Dual Utility of Heterogeneous Catalyst ZSM‐5 for C–C Cleavage Leading to Nitriles, and for the Synthesis of Hydrazides
Authors: Ghodse Shrikant M. , Takale Balaram S. , Hatvate Navnath T. , Telvekar Vikas N. 
Published: April 2018

AbstractA unique reactivity of zeolite based heterogeneous catalyst (ZSM‐5) is disclosed. ZSM‐5 in combination with NaNO2 resulted in direct access to nitriles by C−C cleavage of acetone derivatives at more substituted carbon. This cyanide free nitrile synthesis could be promising where one or more cyano‐labile electrophiles are present. Further, the catalyst has been successfully utilized for the synthesis of hydrazides from nitriles. Wide scope with high chemical yields have been achieved. Moreover, ZSM‐5 was recycled and reused several times without significant loss in its activity.
Molecular Structure, Optical and Magnetic Properties of Dianionic Free‐Base Tetrapyrazinoporphyrazine Macrocycle
Authors: Konarev Dmitri V. , Faraonov Maxim A. , Kuzmin Alexey V. , Fatalov Alexey M. , Osipov Nikita G. , Khasanov Salavat S. , Shestakov Alexander F. , Lyubovskaya Rimma N. 
Published: April 2018

AbstractFree‐base tetrapyrazinoporphyrazine (H2TPyzPz) has been synthesized and the reduction of this macrocycle by an excess of sodium fluorenone ketyl in the presence of 2.2.2‐cryptand yields {Na(2.2.2‐cryptand)}2(H2TPyzPz)⋅2C6H4Cl2 (1) salt containing H2TPyzPz2‐ dianions. Blue shift of both Soret and Q‐bands is observed in the spectrum of 1 and a new band is observed at 822 nm. Reduction is accompanied by alternation of the C‐Nimine bonds in the macrocycle. The difference between short and long bonds of 0.092 Å is essentially higher than that for free‐base phthalocyanine radical anions (0.040 Å). This difference can be explained by population of LUMO of H2TPyzP by two electrons in singlet ground state. According to the calculations distortion almost disappears in triplet excited state since in this state two additional electrons occupy orbitals which bonding and antibonding properties are interchanged. Salt 1 shows a weak narrow EPR signal indicating diamagnetism of H2TPyzPz2‐. Calculations also show singlet ground state for the dianions whereas the excited triplet state is positioned by 1130 K higher than the ground state and is not populated at room temperature.
Fe Nanocatalysts Supported on Dealuminated ZSM‐5 for Efficient Decomposition of Ammonia to COx‐Free Hydrogen
Authors: Hu Zhong‐Pan , Chen Lei , Weng Chen‐Chen , Yuan Zhong‐Yong 
Published: April 2018

AbstractA series of dealuminated ZSM‐5 zeolite (deAlZSM‐5) supported Fe‐based catalysts are prepared by a modified solid‐state ion exchange method, in which the HZSM‐5 zeolite is dealuminated by concentrated HNO3 and subsequently ground with ferric nitrate. The physicochemical properties of the resultant Fe/deAlZSM‐5 catalysts are characterized by XRD, N2 sorption, TEM, H2‐TPR and NH3‐TPD techniques. It is revealed that the Fe species are highly dispersed in the deAlZSM‐5, and would be transformed into elemental Fe nanoparticles after reduction by H2. Due to the confinement effect of ZSM‐5 zeolite, the Fe/deAlZSM‐5 catalysts exhibit high catalytic activity and excellent stability for NH3 decomposition. At 650 oC, about 100% NH3 conversion can be achieved over the 9%Fe/deAlZSM‐5 catalysts for 50 h time‐on‐stream, demonstrating a very promising catalyst system in NH3 decomposition.
Porous A‐SnO2/rGO Nanocomposite via Annealing Treatment with Stable High‐Capacity as Anode of Lithium‐Ion Battery
Authors: Zhang Qiang , Gao Qiuming , Qian Weiwei , Zhang Hang , Li Zeyu , Tan Yanli , Tian Weiqian 
Published: April 2018

AbstractPorous tin oxide and reduced graphene oxide nanocomposite is prepared by in situ growth tin oxide (SnO2) nanoparticles on the surface of well reduced graphene oxide (rGO) under hydrothermal condition followed by annealing treatment. The SnO2 nanoparticles are crystallized and uniform with the sizes of about 4–8 nm, the rGO matrix is constructed by 7–8 monosheets of graphene, and there are C−O‐Sn bonds between the SnO2 and rGO matrix. The resultant A‐SnO2/rGO (annealed SnO2 and rGO) nanocomposite has a large specific surface area of 161.8 m2 g−1 with the pore size distribution mainly in the micropore and small mesopore ranges (1‐11 nm). Used as the anode of lithium ion battery, the A‐SnO2/rGO electrode may deliver a high initial discharge capacity of 1871.3 mAh g−1 at 0.1 C, presenting its large specific capacity property. When the current density enhances to 5 C, a good discharge capacity of 262.2 mAh g−1 can be obtained, showing its superior rate capability. A fascinating large discharge capacity of 885.2 mAh g−1 may be obtained after 150 cycles at 0.1 C and a discharge capacity of 414.2 mAh g−1 can be gotten after 300 cycles at 1 C, indicating its excellent cyclic stability.
Metallic Contact between MoS2 and Ni via Au Nanoglue
Authors: Shi Xinying , Posysaev Sergei , Huttula Marko , Pankratov Vladimir , Hoszowska Joanna , Dousse Jean‐Claude , Zeeshan Faisal , Niu Yuran , Zakharov Alexei , Li Taohai , Miroshnichenko Olga , Zhang Meng , Wang Xiao , Huang Zhongjia , Saukko Sami , González Diego López , van Dijken Sebastiaan , Alatalo Matti , Cao Wei 
Published: April 2018

AbstractA critical factor for electronics based on inorganic layered crystals stems from the electrical contact mode between the semiconducting crystals and the metal counterparts in the electric circuit. Here, a materials tailoring strategy via nanocomposite decoration is carried out to reach metallic contact between MoS2 matrix and transition metal nanoparticles. Nickel nanoparticles (NiNPs) are successfully joined to the sides of a layered MoS2 crystal through gold nanobuffers, forming semiconducting and magnetic NiNPs@MoS2 complexes. The intrinsic semiconducting property of MoS2 remains unchanged, and it can be lowered to only few layers. Chemical bonding of the Ni to the MoS2 host is verified by synchrotron radiation based photoemission electron microscopy, and further proved by first‐principles calculations. Following the system's band alignment, new electron migration channels between metal and the semiconducting side contribute to the metallic contact mechanism, while semiconductor–metal heterojunctions enhance the photocatalytic ability.
Functionalized Graphene Quantum Dot Modification of Yolk–Shell NiO Microspheres for Superior Lithium Storage
Authors: Yin Xiaojie , Chen Hengqiao , Zhi Chuanwei , Sun Weiwei , Lv Li‐Ping , Wang Yong 
Published: April 2018

AbstractYolk–shell NiO microspheres are modified by two types of functionalized graphene quantum dots (denoted as NiO/GQDs) via a facile solvothermal treatment. The modification of GQDs on the surface of NiO greatly boosts the stability of the NiO/GQD electrode during long‐term cycling. Specifically, the NiO with carboxyl‐functionalized GQDs (NiO/GQDsCOOH) exhibits better performances than NiO with amino‐functionalized GQDs (NiO/GQDsNH2). It delivers a capacity of ≈1081 mAh g−1 (NiO contribution: ≈1182 mAh g−1) after 250 cycles at 0.1 A g−1. In comparison, NiO/GQDsNH2 electrode holds ≈834 mAh g−1 of capacity, while the bald NiO exhibits an obvious decline in capacity with ≈396 mAh g−1 retained after cycling. Except for the yolk–shell and mesoporous merits, the superior performances of the NiO/GQD electrode are mainly ascribed to the assistance of GQDs. The GQD modification can support as a buffer alleviating the volume change, improve the electronic conductivity, and act as a reservoir for electrolytes to facilitate the transportation of Li+. Moreover, the enrichment of carboxyl/amino groups on GQDs can further donate more active sites for the diffusion of Li+ and facilitate the electrochemical redox kinetics of the electrode, thus together leading to the superior lithium storage performance.