bluuebunny/crossref_metadata_2025_split huggingface dataset:
Gas Solubility and Rheological Behavior of Natural Deep Eutectic Solvents (NADES) via Combined Experimental and Molecular Simulation Techniques
Authors: Altamash Tausif , Nasser Mustafa S. , Elhamarnah Yousef , Magzoub Musaab , Ullah Ruh , Anaya Baraa , Aparicio Santiago , Atilhan Mert 
Published: August 2017

AbstractA potential of natural deep eutectic solvent (NADES) produced with the mixture of choline chloride with lactic acid, malic acid, citric acid and fructose is studied in this work. Experimental techniques are used to collect thermophysical property data including water content, thermal strength, density and gas solubility of CO2 and N2 data at pressures up to 50 bars. Detailed rheological measurements and various models have been studied to describe the dynamic flow behavior. Moreover, a density functional theory (DFT) and classical molecular dynamics (MD) methods have been used for investigating the physicochemical properties, structuring, dynamics and interfacial behavior of the studied NADES from the nanoscopic point of view to infer its viability for extensive usage. The rheological experimental results show usual shear‐thinning effect in which the η is decreasing with shear rate at all temperatures. A trend of studied NADES viscosity profiles were found as very similar to that of common ionic liquids that were previously, where the viscosities of all studied NADES decreased with increasing temperature. DFT simulations yielded with an accurate quantification of short‐range interaction but liquid state is also characterized by middle and long‐range interaction together with volumetric effects. Molecular orientations were quantified by radial distribution functions and the developed interactions are topologically characterized.
Water‐Stable Luminescent Zn(II) Metal‐Organic Framework as Rare Multifunctional Sensor for Cr(VI) and TNP
Authors: Zhang Jinfang , Wu Junjie , Gong Linpei , Feng Jiaoyang , Zhang Chi 
Published: August 2017

AbstractOne new Zn(II) MOFs based on 3‐abit and 2,5‐tdc, namely {[Zn(2, 5‐tdc)(3‐abit)]⋅H2O}n (1) (2,5‐tdc=2,5‐thiophenedicarboxylic acid, 3‐abit=4‐amino‐3,5‐bis(imidazol‐1‐ylmethyl)‐1,2,4‐triazole) has been synthesized and structurally characterized by single crystal and powder X‐ray diffractions, elemental analysis, FT‐IR spectroscopy and TGA. X‐ray structural analysis reveals that 1 displays a two‐dimensional (2‐D) two‐fold interpenetrated framework, constructed by 3‐abit and 2,5‐tdc single bridges. The strong luminescence and good water‐stable nature of this Zn‐MOF indicate that it can potentially be used as a luminescent sensor. In this work, 1 can display highly selective and sensitive sensing of Cr(VI) and TNP through luminescence quenching effect. Moreover, the mechanisms of 1 as a multifunctional sensor have been preliminarily studied.
Accessing the HMF Derivatives from Furfural Acetate through Oxidative Carbonylation
Authors: Zhang Sicheng , Shen Guanfei , Chen Zhuqi , Yin Guochuan 
Published: August 2017

AbstractExploring new bulky chemicals from furfural is greatly attractive since its raw biomass resources are not competitive with the food of human beings. Regarding the large market of the sub‐products of hydroxylmethyl furfural (HMF) with the current technical challenges in HMF production from cellulose, transforming furfural and its sub‐products to HMF derivatives may offer an alternative source of HMF sub‐products and a solution to narrow market of furfural. Here, we report a novel route to synthesize the sub‐chemicals of HMF from furfuryl acetate, a furfural based platform molecule, which realizes the transformation of renewable furfural to C6 chemicals through direct C−H oxidative carbonylation by Pd(OAc)2 catalyst.
Nitrogen and Sulfur Doped Mesoporous Carbons, Prepared from Templating Silica, as Interesting Material for Supercapacitors
Authors: Brandiele Riccardo , Picelli Luca , Pilot Roberto , Causin Valerio , Martucci Alessandro , Rizzi Gian A. , Isse Abdirisak A. , Durante Christian , Gennaro Armando 
Published: August 2017

AbstractHighly accessible surface area and heteroatom‐doping are desired properties for carbon electrode materials to be used in electrochemical supercapacitors. In this paper, nitrogen and sulfur doped carbon materials with wide mesopores (13‐14 nm) were synthetized according to a hard template approach by pyrolysis of sucrose, 1,10‐phenanthroline or dibenzothiophene as carbon, nitrogen‐carbon or sulfur‐carbon precursors, respectively. The morphology and dimension of mesopores were induced by sacrificial SiO2 nanoparticles (10‐20 nm), which are removed at the end of synthesis by an etching solution to reveal a network of hemispherical pores. The interconnected pore structure was confirmed by scanning electron microscopy and transmission electron microscopy. X‐ray photoemission spectroscopy and elemental analysis confirmed the presence of nitrogen and sulfur functional groups. The prepared materials were fully characterized by cyclic voltammetry, chronopotentiometry and electrochemical impedance spectroscopy in 0.5 M H2SO4. Notwithstanding the small surface (200 m2g‐1) determined by BET method, the nitrogen doped mesoporous carbon showed high specific gravimetric (∼170 F g‐1) and surface (∼835 F m‐2) capacitances that are comparable to those of materials with much higher surface area (5‐10‐fold higher).
Environmental‐Friendly Assembly of Functional Graphene Hydrogels with Excellent Antibacterial Properties
Authors: Gao Bingying , Mei Jing , Ma Yusha , Yuan Guojun , Ren Lili 
Published: August 2017

AbstractBacterial contamination, harmful to human beings health and well‐being, has been a serious issue in china, even in the modern world. Graphene‐based materials have been found to have good antimicrobial properties. However, the research on three‐dimensional graphene related material with excellent antimicrobial activity is quite limited, which hinders its usage in protection of environment and sustainable development, such as in water treatment. In this work, we successfully design a facile, green and efficient strategy to fabricate three‐dimensional graphene hydrogel monoliths with excellent antibacterial properties by zinc ions coordination. The presence of zinc ions can maintain the structural integrity and the resulting sample exhibits excellent antimicrobial activities toward E. coli (99.5 ±3.6 %) and S. aureus (96.4 ±4.6 %) with increased glutathione oxidation capacity. The mechanism is also intensively investigated. The whole preparation process is carried out without using any toxic reducing agent, which may offer an alternative strategy for the fabrication of graphene related materials with excellent antibacterial properties.
Catalytic Asymmetric Mannich Reaction of Isatin‐derived N‐Boc Imines with Malononitrile by Bis(imidazolidine)‐derived Pincer Rh Complex
Authors: Arai Takayoshi , Tosaka Takuya , Kuwano Satoru 
Published: August 2017

AbstractA chiral bis(imidazolidine) NCN‐rhodium complex (tBu‐PhBidine‐Rh(OAc)2: cat 2) catalyzed the asymmetric Mannich reaction of malononitrile with isatin‐derived imines, which provided an efficient synthetic route for 3‐amino‐2‐oxoindoline‐3‐carboxylates.
Effect of Enhanced RuO2 Layer on the Sustainability of Ru/MMT Catalyst towards [3+2] Cycloaddition Reaction
Authors: Pawar Hari R. , Jakhade Alok P. , Chikate Rajeev C. 
Published: August 2017

AbstractRu NP's supported on MMT acts as robust catalyst for the synthesis of 5‐substituted 1H‐tetrazoles via [3+2] cycloaddition reaction under mild conditions. Structural analysis of composite suggests it to be consisting of mixed phases of well dispersed Ru NP's core coated with RuO2 layer having particle size of 3–5 nm with strong acidic character. The versatility of the catalyst is evaluated for different nitriles and sodium azide in DMF solvent at 110 °C that afford excellent yields with significant TON, TOF values and the catalytic activity is retained during five successive cycles. XRD, TEM and XPS analyses of used catalysts reveals the enhanced RuO2 layer on the Ru site forming a p‐n junction on the surface of the catalyst which facilitates the activation of nitrile; a key step in tetrazole synthesis. Plausible mechanism involves simultaneous activation of nitriles and adsorption of azide on the catalyst surface followed by cyclization through click process. Thus, it may be argued that Ru0 core and RuO2 shell along with MMT support significantly contributes for sustained catalytic activity of Ru/MMT composite in a synergistic manner.
Chiral Rhodium(I) Complexes of 1,2‐Bis‐(chloroalkoxyphosphanyl)‐ and 1,2‐Bis‐(amidoalkoxyphosphanyl)‐1,2‐dicarba‐closo‐dodecaboranes(12)
Authors: Bauer Sebastian , Maulana Ilham , Coburger Peter , Tschirschwitz Steffen , Lönnecke Peter , Sárosi Menyhárt B. , Frank René , Hey‐Hawkins Evamarie 
Published: August 2017

Abstract1,2‐Bis(chloroalkoxyphosphanyl)‐1,2‐dicarba‐closo‐dodecaboranes(12) and 1,2‐bis(amido‐(‐)‐menthyloxyphosphanyl)‐1,2‐dicarba‐closo‐dodecaboranes(12) were synthesised by the reaction of dilithiated 1,2‐dicarba‐closo‐dodecaborane(12) with the corresponding dichloro‐ or chloroamidophosphite. For 1,2‐bis‐(chloro‐1‐adamantyloxyphosphanyl)‐1,2‐dicarba‐closo‐dodecaborane(12) epimerisation in solution was observed and the free activation enthalpy was determined experimentally and theoretically. An indirect determination of the meso configuration was obtained by formation of the corresponding molybdenum tetracarbonyl complex. Chlorido‐bridged dimeric chiral rhodium(I) complexes showing planar or folded Rh2Cl2 rings were prepared. Density functional calculations indicate that steric and packing factors play a much more significant role than electronic effects in influencing the bending of the rhodium complexes.
Organocatalytic Cellulose Dissolution and In Situ Grafting of ϵ‐Caprolactone via ROP in a Reversible DBU/DMSO/CO2System
Authors: Xu Qinqin , Song Longchu , Zhang Lihua , Hu Gang , Du Jiehao , Liu Enhui , Zheng Qiang , Liu Yu , Li Nanwen , Xie Haibo 
Published: August 2017

AbstractThe facile dissolution of cellulose via its reversible reaction with CO2in the presence of 1, 8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU) in DMSO provides a new efficient platform for derivatization of cellulose, on which serials of grafted poly‐(ϵ‐caprolactone) copolymers were successfully prepared through ring‐opening polymerization (ROP) under mild conditions without adding external catalysts. The strategy allows the preparation cellulose‐graft‐poly‐(ϵ‐caprolactone) copolymers with a molar substitution (MSPCL) of poly‐(ϵ‐caprolactone) ranging 2.29 to 8.01 under mild conditions. The results indicated that DBU acted as not only an important reagent to achieve cellulose dissolution, but it also acted as an organocatalyst for the subsequent ROP process. The grafting content of the prepared copolymers were characterized by1H NMR. Their physiochemical structures were determined by NMR, FTIR, GPC and WXRD, and thermal properties were studied by TGA and DSC.
Synthesis and Determination of the pKa Values of a Series of Bis(anilino)furazano[3, 4‐b]pyrazines
Authors: Konstandaras Nicholas , Matto Lucas , Bhadbhade Mohan , Hunter Luke , Harper Jason B. 
Published: August 2017

AbstractMitochondrial uncouplers such as bis(anilino)furazano[3, 4‐b]pyrazines are potentially useful as metabolic probes and as pharmaceutical treatments for obesity. The ongoing development of such molecules would be facilitated by an ability to predict and control the pKa value of the dissociable proton(s). In this work, new analogues based on the aforementioned scaffold were prepared utilising a novel method for incorporating the aniline substituents. The pKa values of these species were measured using a bracketing indicator method. The pKa values correlated well with, and showed a strong dependence on, the electronic nature of the substituent (including for those at the ortho position). The second deprotonation of these species was also evaluated, with a similar trend noted.
A Comparative Study on “Turn‐off” Fluorimetric Nitro Aromatic Detection Using a Class of Dinulear Zinc (II) Schiff Base Complexes
Authors: Dasgupta Sanchari , Zangrando Ennio , Majumder Ishani 
Published: August 2017

AbstractFour “end‐off” compartmental ligands 2,6‐bis((E)‐((2‐(dimethylamino)ethyl)imino)methyl)‐4‐R‐phenol, where R= methyl/ isopropyl/ tertiary butyl/ chloro for HL1 – HL4 respectively, have been designed and four complexes of zinc(II) have been synthesized and structurally characterized with the aim to apply them as nitro aromatic detector by utilizing their fluorescent behavior. All the four complexes are found to be highly fluorescent in acetonitrile medium and their emission intensities are found to quench in presence of four nitro aromatics such as 2,6‐dinitrotoluene (2,6‐DNT), 4‐nitrobenzoic acid (4‐NBA), 1,3‐dinitrobenzene (1,3‐DNB), and 4‐nitrotoluene (4‐NT) with the complex 4 having the highest quenching capability. Fluorescence sensing ability and anti interference ability were done using complex 4 and 4‐NBA to establish their exclusive detection property. Stern‐Volmer experiments were performed to evaluate the quenching constants. Finally, photo physical experiments such as temperature dependent fluorescence titration study and TCSPC experiment in presence of quencher are carried out to prove the quenching mode as a dynamic.
Four‐Bits‐Per‐Cell Operation in an HfO2‐Based Resistive Switching Device
Authors: Kim Gun Hwan , Ju Hyunsu , Yang Min Kyu , Lee Dong Kyu , Choi Ji Woon , Jang Jae Hyuck , Lee Sang Gil , Cha Ik Su , Park Bo Keun , Han Jeong Hwan , Chung Taek‐Mo , Kim Kyung Min , Hwang Cheol Seong , Lee Young Kuk 
Published: August 2017

AbstractThe quadruple‐level cell technology is demonstrated in an Au/Al2O3/HfO2/TiN resistance switching memory device using the industry‐standard incremental step pulse programming (ISPP) and error checking/correction (ECC) methods. With the highly optimistic properties of the tested device, such as self‐compliance and gradual set‐switching behaviors, the device shows 6σ reliability up to 16 states with a state current gap value of 400 nA for the total allowable programmed current range from 2 to 11 µA. It is demonstrated that the conventional ISPP/ECC can be applied to such resistance switching memory, which may greatly contribute to the commercialization of the device, especially competitively with NAND flash. A relatively minor improvement in the material and circuitry may enable even a five‐bits‐per‐cell technology, which can hardly be imagined in NAND flash, whose state‐of‐the‐art multiple‐cell technology is only at three‐level (eight states) to this day.
Concise Review: Mesenchymal Stromal/Stem Cells: A New Treatment for Sepsis and Septic Shock?
Authors: Laroye Caroline , Gibot Sébastien , Reppel Loïc , Bensoussan Danièle 
Published: August 2017

Abstract
Sepsis and septic shock are the leading cause of admission and mortality in non-coronary intensive care units. Currently, however, no specific treatments are available for this syndrome. Due to the failure of conventional treatments in recent years, research is focusing on innovative therapeutic agents, including cell therapy. One particular type of cell, mesenchymal stromal/stem cells (MSCs), has raised hopes for the treatment of sepsis. Indeed, their immunomodulatory properties, antimicrobial activity and capacity of protection against organ failure confer MSCs with a major advantage to treat the immune and inflammatory dysfunctions associated with sepsis and septic shock. After a brief description of the pathophysiology of sepsis and septic shock, the latest advances in the use of MSCs to treat sepsis will be presented.
The role S‐nitrosylation in manganese‐induced autophagy dysregulation in SH‐SY5Y cells
Authors: Ma Zhuo , Wang Can , Liu Chang , Yan Dong‐Ying , Deng Yu , Liu Wei , Yang Tian‐Yao , Xu Zhao‐Fa , Xu Bin 
Published: August 2017

AbstractOverexposure to manganese (Mn) has been known to induce nitrosative stress. The dysregulation of autophagy has implicated in nitric oxide (NO) bioactivity alterations. However, the mechanism of Mn‐induced autophagic dysregulation is unclear. The protein of Bcl‐2 was considered as a key role that could participate to the autophagy signaling regulation. To further explore whether S‐nitrosylation of Bcl‐2 involved in Mn‐induced autophagy dysregulation, we treated human neuroblastoma (SH‐SY5Y) cells with Mn and pretreated cells with 1400 W, a selective iNOS inhibitor. After cells were treated with 400 μM Mn for 24 h, there were significant increases in production of NO, inducible NO synthase (iNOS) activity, the mRNA and protein expressions of iNOS. Interestingly, autophagy was activated after cells were treated with Mn for 0–12 h; while the degradation process of autophagy‐lysosome pathway was blocked after cells were treated with Mn for 24 h. Moreover, S‐nitrosylated JNK and Bcl‐2 also increased and phospho‐JNK and phospho‐Bcl‐2 reduced in Mn‐treated cells. Then, the affinity between Bcl‐2 and Beclin‐1 increased significantly in Mn‐treated cells. We used the 1400 W to neutralize Mn‐induced nitrosative stress. The results showed that S‐nitrosylated JNK and Bcl‐2 reduced while their phosphorylation were recovered to some extent. The findings revealed that NO‐mediated S‐nitrosylation of Bcl‐2 directly affected the interaction between Beclin‐1 and Bcl‐2 leading to autophagy inhibition.
Cellular apoptosis and cardiac dysfunction in STZ‐induced diabetic rats attenuated by anthocyanins via activation of IGFI‐R/PI3K/Akt survival signaling
Authors: Huang Pei‐Chen , Wang Guei‐Jane , Fan Ming‐Jen , Asokan Shibu Marthandam , Liu Yin‐Tso , Padma Viswanadha Vijaya , Lin Yi‐Lin , Lai Chao‐Hung , Chen Yu‐Feng , Liao Hung‐En , Huang Chih‐Yang 
Published: August 2017

AbstractAnthocyanins are known cyto‐protective agents against various stress conditions. In this study cardio‐protective effect of anthocyanins from black rice against diabetic mellitus (DM) was evaluated using a streptozotocin (STZ)‐induced DM rat model. Five‐week‐old male Wistar rats were administered with STZ (55 mg kg−1, IP) to induce DM; rats in the treatment group received 250 mg oral anthocyanin/kg/day during the 4‐week treatment period. DM and the control rats received normal saline through oral gavage. The results reveal that STZ‐induced DM elevates myocardial apoptosis and associated proapoptotic proteins but down‐regulates the proteins of IGF1R mediated survival signaling mechanism. Furthermore, the functional parameters such as the ejection‐fraction and fraction‐shortening in the DM rat hearts declined considerably. However, the rats treated with anthocyanins significantly reduced apoptosis and the associated proapoptotic proteins and further increased the survival signals to restore the cardiac functions in DM rats. Anthocyanin supplementation enhances cardiomyocyte survival and restores cardiac function.
Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design
Authors: Poongavanam Vasanthanathan , Namasivayam Vigneshwaran , Vanangamudi Murugesan , Al Shamaileh Hadi , Veedu Rakesh N , Kihlberg Jan , Murugan N Arul 
Published: August 2017

The design of inhibitors for human immunodeficiency virus type‐1 reverse transcriptase (HIV‐1 RT) is one of the most successful approaches for the treatment of HIV infections. Among the HIV‐1 RT inhibitors, non‐nucleoside reverse transcriptase inhibitors (NNRTIs) constitute a prominent drug class, which includes nevirapine, delavirdine, efavirenz, etravirine, and rilpivirine approved for clinical use. However, the efficiency of many of these drugs has been undermined by drug‐resistant variants of HIV‐1 RT, and it therefore becomes inevitable to design novel drugs to cope with resistance. Here, we discuss various drug design strategies, which include traditional medicinal chemistry, computational chemistry, and chemical biology approaches. In particular, computational modeling approaches, including machine learning, empirical descriptors‐based, force‐field, ab initio, and hybrid quantum mechanics/molecular mechanics‐based methods are discussed in detail. We foresee that these methods will have a major impact on efforts to guide the design and discovery of the next generation of NNRTIs that combat RT multidrug resistance. WIREs Comput Mol Sci 2018, 8:e1328. doi: 10.1002/wcms.1328This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics
Computer and Information Science > Chemoinformatics
Molecular and Statistical Mechanics > Free Energy Methods
BAGEL: Brilliantly Advanced General Electronic‐structure Library
Authors: Shiozaki Toru 
Published: August 2017

On behalf of the development team, I review the capabilities of the Brilliantly Advanced General Electronic‐structure Library (BAGEL) program package in this article. BAGEL is a newly developed full‐fledged program package for electronic‐structure computation in quantum chemistry, which is released under the GNU General Public License with many contributions from the developers. The unique features include analytical CASPT2 nuclear energy gradients and derivative couplings, relativistic multireference wave functions based on the Dirac equation, and implementations of novel electronic structure theories. All of the programs are efficiently parallelized using both threads and MPI processes. We also discuss the code generator SMITH3, which has been used to implement some of the programs in BAGEL. The developers’ contributions are listed at the end of the main text. WIREs Comput Mol Sci 2018, 8:e1331. doi: 10.1002/wcms.1331This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Metabolic interactions in cancer: cellular metabolism at the interface between the microenvironment, the cancer cell phenotype and the epigenetic landscape
Authors: Rinaldi Gianmarco , Rossi Matteo , Fendt Sarah‐Maria 
Published: August 2017

Metabolism is tied into complex interactions with cell intrinsic and extrinsic processes that go beyond the conversion of nutrients into energy and biomass. Indeed, metabolism is a central cellular hub that interconnects and influences the microenvironment, the cellular phenotype, cell signaling, and the (epi)genetic landscape. While these interactions evolved to support survival and function of normal cells, they are hijacked by cancer cells to enable cancer maintenance and progression. Thus, a mechanistic and functional understanding of complex metabolic interactions provides a basis for the discovery of novel metabolic vulnerabilities in cancer. In this review, we will summarize and provide context for the to‐date discovered complex metabolic interactions by discussing how the microenvironment as well as the cellular phenotype define cancer metabolism, and how metabolism shapes the epigenetic state of cancer cells. Many of the studies investigating the crosstalk of metabolism with cell intrinsic and extrinsic processes have used integrative data analysis approaches at the interface between computational and experimental cancer research, and we will highlight those throughout the review. In conclusion, identifying and understanding complex metabolic interactions is a basis for deciphering novel metabolic vulnerabilities of cancer cells. WIREs Syst Biol Med 2018, 10:e1397. doi: 10.1002/wsbm.1397This article is categorized under:

Biological Mechanisms > Metabolism
Physiology > Mammalian Physiology in Health and Disease