bluuebunny/crossref_metadata_2025_split huggingface dataset:
Studies on neuraminidase inhibition
Authors: Paiva Pedro , Costa Inês P. D. , Ferreira Cleide E. , Ferreira Pedro , Pereira Andreia T. , Cerqueira Nuno M. F. S. A. , Fernandes Pedro A. , Ramos Maria J. 
Published: February 2018

AbstractNeuraminidase (NA) inhibitors are a class of antiviral drugs developed to target the influenza virus— a highly contagious virus that can cause severe respiratory illness and death. Although several NA inhibitors have been developed in the last decade, it is still poorly understood how they interact in the active site of the enzyme and which chemical and structural features potentiate their inhibitory activity. Taking this into account, we analyze in this article the inhibitory activity of 236 known NA inhibitors using molecular docking simulations. The protocol performed in this work, based on AutoDock, demonstrated to be very efficient in differentiating NA inhibitors with ΔGbinding above −11.7 kcal·mol−1. The results have shown that the best inhibitors are those that closely resemble the structure of the natural substrate, but explore additional areas of the active site with which they interact strongly and, therefore, potentiate their inhibitory activity. The best NA inhibitors are characterized by a central saturated six‐member ring filling almost completely the space available in the active site pocket. In addition, they contain both a carboxylate and an acetamide group, bound to the central ring structure, which allow them to interact with five arginines, organized in a triad (Arg371, Arg118, Arg292) and a pair (Arg151, Arg152). These interactions are very strong and act as two anchors that fix the compounds in the active site. The inhibitory activity of the compounds is improved if they have hydrophobic groups pointing toward a hydrophobic region of the active site, where Ile222 is located, and when they have amine or guanidine groups pointing toward three glutamates (Glu277, Glu276, Glu227). The studies performed here lay the foundations for the rational design of new and more efficient drugs to fight the influenza virus.
Agility in Disaster Relief: A Social Construction Approach
Authors: Nelan Mary M. , Wachtendorf Tricia , Penta Samantha 
Published: February 2018

AbstractThe convergence of materiel donations following disaster events is well documented in the literature. This influx of goods is often dubbed a “second disaster” with non‐priority and unnecessary goods causing transportation and storage challenges to the community of survivors. Interviews were conducted following Hurricane Sandy in 2013 and two tornadoes outside of Oklahoma City in May 2013. Findings illustrate conflicting views about how to best achieve agility in disaster donation supply chains, although there was general agreement among interviewees that agility was desirable. From a broader perspective, the findings reveal that individuals involved in the supply chain differentially assign value in the donations process, including if they value donor needs over survivor needs, and hold different views on whether or not cash or goods are of greater value to the donors and survivors. Agility—the timing, flexibility, and reaction time in the supply chain—was viewed as necessary to a healthy supply chain; however, there was not a universal understanding of how to achieve an agile supply chain. This finding is consequential if relief operations hope to ultimately enhance agility in this process.
Ru/ZrO2 Catalysts for Transfer Hydrogenation of Levulinic Acid with Formic Acid/Formate Mixtures: Importance of Support Stability
Authors: Gao Yanxiu , Zhang Hongwei , Han Aijuan , Wang Jie , Tan Hui‐Ru , Tok Eng‐Soon , Jaenicke Stephan , Chuah Gaik‐Khuan 
Published: February 2018

AbstractThe transfer hydrogenation of levulinic acid to γ‐valerolactone using an equimolar mixture of formate/formic acid in water was investigated using Ru/ZrO2 catalysts. Ru/ZrO2 with < 3 wt. % loading were more active than those with higher loadings. The stability of the catalysts is of concern as the reaction occurs under acidic and hydrothermal conditions. To minimize metal leaching, the Ru/ZrO2 catalysts were prepared by a sol‐gel process to entrap the ruthenium nanoparticles within the support. Despite insignificant leaching of Ru, the used catalyst was deactivated after the first run. No agglomeration of Ru particles could be observed by TEM and XRD. However, the zirconia support had transformed from a predominantly tetragonal crystal phase to the monoclinic form. X‐ray photoelectron spectroscopy revealed a decrease in the surface Ru/Zr ratio. Doping with 0.1 wt. % SiO2 successfully stabilized the tetragonal phase of zirconia and the recycled catalyst maintained its high activity in reuse.
A Green and Versatile Route to Highly Functionalized Benzofuran Derivatives Using Biomimetic Oxygenation
Authors: Rebelo Susana L. H. , Pires Sónia M. G. , Simões Mário M. Q. , Medforth Craig J. , Cavaleiro José A. S. , Neves M. Graça P. M. S. 
Published: February 2018

AbstractOne‐pot green reactions useful for the synthesis of novel and potentially biologically active compounds have been developed using metaloporphyrin catalyzed oxidations of benzofurans. Minor variations of the reaction parameters allow direction of the reactivity (furan versus benzene ring) and the production of multifunctional 2,3‐dihydrobenzofurans, salicyl derivatives or an unusual dimerization product. These studies suggest pathways for the metabolic oxidation and activation of pharmaceuticals and other molecules containing the benzofuran core.
A Metal‐Free Oxidative Carboannulation Approach towards Synthesis of 2,3‐Diarylindenones and Its Regioisomers
Authors: Banerji Biswadip , Majumder Leena , Adhikary Saswati 
Published: February 2018

AbstractA metal free, PIDA (Iodosobenzene diacetate) mediated radical oxidative annulation of aromatic aldehydes with 1,2‐diphenylethyne was developed, resulting an array of 2,3‐diaryl indenones in moderate to good yields. This methodology requires no preactivation of the aldehyde groups and involves activation of the C(sp)‐C(sp) bond of the internal alkyne by in situ generated acyl radical under metal free condition. This procedure is applicable to a large variety of functionalized substrates specially heterocyclic aldehydes and ortho hydroxyl aromatic aldehydes to give 2,3‐diaryl indenones. Interestingly, meta substituted aromatic aldehyde provided two regioisomers in 1:1 ratio when they were subjected to the experimental condition. These two regioisomers were isolated by column chromatography and their colour, spectral data and crystal structures were investigated.
A Ligand‐Based Approach to the Discovery of Lead‐Like Potassium Channel KV1.3 Inhibitors
Authors: Pereira Gilberto , Szwarc Beatriz , Mondragão Miguel A. , Lima Pedro A. , Pereira Florbela 
Published: February 2018

AbstractVoltage‐gated ion channels are key molecular targets for autoimmune diseases such as multiple sclerosis, rheumatoid arthritis and psoriasis. In silico models, using 340 molecules whose IC50 towards Kv1.3 was determined by reported assays, were developed through exploration of four machine learning (ML) techniques. ML techniques explored included Random Forest, Support Vector Machine, Multilayer Perceptron, and K‐Nearest Neighbors. Two QSAR classification approaches were developed. In the first approach, the compounds were classified into either moderate‐active‐to‐very‐active or inactive‐to‐moderate‐active categories. Only the compounds predicted to be moderate‐active‐to‐very‐active in the first classification model were submitted to the second model, a classification model that predicted two more categories, very‐active and not‐very‐active. The performances of the models were successfully evaluated by internal validation and external test set validation, with an overall predictability (Q) of 0.83 and 0.69 for the test set in the first and second approaches of the best models, respectively. The best models for the two approaches were employed for the virtual screening of KV1.3 inhibitors from ZINC natural products and approved drugs databases. A list of the most promising lead‐like KV1.3 inhibitors was proposed, from which an approved drug and a natural product were experimentally evaluated with whole‐cell voltage‐clamp assays at 1000 nM.
A Practical and Efficient Stereoselective Synthesis of (S)‐Rivastigmine and (R)‐Rivastigmine
Authors: Hua Yong‐Gang , Han Lan‐Ping , Yang Qian‐Qian , Wang Mei‐Jing , Zhang En , Liu Hong‐Min 
Published: February 2018

AbstractA stereoselective synthesis of (S)‐rivastigmine and (R)‐rivastigmine was developed. The key steps were stereoselective chlorination of a chiral secondary benzylic alcohol intermediate and amination of the corresponding chloride. Based on this method, both stereoisomers of rivastigmine were obtained stereoselectively in high yields.
Thermal Transport in Phosphorene
Authors: Qin Guangzhao , Hu Ming 
Published: February 2018

AbstractPhosphorene, a novel elemental 2D semiconductor, possesses fascinating chemical and physical properties which are distinctively different from other 2D materials. The rapidly growing applications of phosphorene in nano/optoelectronics and thermoelectrics call for comprehensive studies of thermal transport properties. In this Review, based on the theoretical and experimental progresses, the thermal transport properties of single‐layer phosphorene, multilayer phosphorene (nanofilms), and bulk black phosphorus are summarized to give a general view of the overall thermal conductivity trend from single‐layer to bulk form. The mechanism underlying the discrepancy in the reported thermal conductivity of phosphorene is discussed by reviewing the effect of different functionals and cutoff distances on the thermal transport evaluations. This Review then provides fundamental insight into the thermal transport in phosphorene by reviewing the role of resonant bonding in driving giant phonon anharmonicity and long‐range interactions. In addition, the extrinsic thermal conductivity of phosphorene is reviewed by discussing the effects of strain and substrate, together with phosphorene based heterostructures and nanoribbons. This Review summarizes the progress of thermal transport in phosphorene from both theoretical calculations and experimental measurements, which would be of significance to the design and development of efficient phosphorene based nanoelectronics.
Graphene Scroll‐Coated α‐MnO2 Nanowires as High‐Performance Cathode Materials for Aqueous Zn‐Ion Battery
Authors: Wu Buke , Zhang Guobin , Yan Mengyu , Xiong Tengfei , He Pan , He Liang , Xu Xu , Mai Liqiang 
Published: February 2018

AbstractThe development of manganese dioxide as the cathode for aqueous Zn‐ion battery (ZIB) is limited by the rapid capacity fading and material dissolution. Here, a highly reversible aqueous ZIB using graphene scroll‐coated α‐MnO2 as the cathode is proposed. The graphene scroll is uniformly coated on the MnO2 nanowire with an average width of 5 nm, which increases the electrical conductivity of the MnO2 nanowire and relieves the dissolution of the cathode material during cycling. An energy density of 406.6 Wh kg−1 (382.2 mA h g−1) at 0.3 A g−1 can be reached, which is the highest specific energy value among all the cathode materials for aqueous Zn‐ion battery so far, and good long‐term cycling stability with 94% capacity retention after 3000 cycles at 3 A g−1 are achieved. Meanwhile, a two‐step intercalation mechanism that Zn ions first insert into the layers and then the tunnels of MnO2 framework is proved by in situ X‐ray diffraction, galvanostatic intermittent titration technique, and X‐ray photoelectron spectroscopy characterizations. The graphene scroll‐coated metallic oxide strategy can also bring intensive interests for other energy storage systems.
Exploring architecture blueprints for prioritizing critical code anomalies: Experiences and tool support
Authors: Guimarães E. , Vidal S. , Garcia A. , Diaz Pace J. A. , Marcos C. 
Published: February 2018

SummaryThe manifestation of code anomalies in software systems often indicates symptoms of architecture degradation. Several approaches have been proposed to detect such anomalies in the source code. However, most of them fail to assist developers in prioritizing anomalies harmful to the software architecture of a system. This article presents an investigation on how developers, when supported by architecture blueprints, are able to prioritize architecturally relevant code anomalies. First, we performed a controlled experiment where participants explored both blueprints and source code to reveal architecturally relevant code anomalies. Although the use of blueprints has the potential to improve code anomaly prioritization, the participants often made several mistakes. We found these mistakes might occur because developers miss relationships between implementation and blueprint elements when they prioritize anomalies in an ad hoc manner. Furthermore, the time spent on the prioritization process was considerably high. Aiming to improve the accuracy and effectiveness of the process, we provided means to automate the prioritization process. In particular, we explored 3 prioritization criteria, which establish different ways of relating the blueprint elements with code anomalies. These criteria were implemented in the JSpIRIT tool. The approach was evaluated in the context of 2 applications with satisfactory precision results.
Scenario‐oriented reverse engineering of complex railway system specifications
Authors: Issad Melissa , Kloul Leila , Rauzy Antoine 
Published: February 2018

AbstractIn this article, we present a scenario‐oriented modeling methodology dedicated to the analysis and the formalization of complex system specifications. The methodology relies on the SCOLA semiformal notation to describe scenarios and on a formal execution model described in the AltaRica 3.0 modeling language. We designed this methodology because we had to review thousands of pages of natural language specifications of a railway system in view of their validation with respect to safety constraints. We needed therefore some means to understand what the system was supposed to be and to do as well as to support a dialog with experts. This article aims at introducing the methodology and the modeling formalism that supports it as well as at discussing its application to the railway systems.
In silico binding of 4,4'‐bisphenols predicts in vitro estrogenic and antiandrogenic activity
Authors: Conroy‐Ben Otakuye , Garcia Isabel , Teske Sondra S. 
Published: February 2018

AbstractBisphenols, anthropogenic pollutants, leach from consumer products and have potential to be ingested and are excreted in waste. The endocrine disrupting effects of highly manufactured bisphenols (BPA, BPS, and BPF) are known, however the activities of others are not. Here, the estrogenic and androgenic activities of a series of 4,4'‐bisphenols that vary at the inter‐connecting bisphenol bridge were determined (BPA, BPB, BPBP, BPC2, BPE, BPF, BPS, and BPZ) and compared to in silico binding to estrogen receptor‐alpha and the androgen receptor. Bioassay results showed the order of estrogenicity (BPC2 (strongest) > BPBP > BPB > BPZ > BPE > BPF > BPA > BPS, r2 = 0.995) and anti‐androgenicity (BPC2 (strongest) > BPE, BPB, BPA, BPF, and BPS, r2 = 0.996) correlated to nuclear receptor binding affinities. Like testosterone and the anti‐androgen hydroxyflutamide, bisphenol fit in the ligand‐binding domain through hydrogen‐bonding at residues Thr877 and Asn705, but also interacted at either Cys784/Ser778 or Gln711 through the other phenol ring. This suggests the 4,4'‐bisphenols, like hydroxyflutamide, are androgen receptor antagonists. Hydrogen‐bond trends between ERα and the 4,4'‐bisphenols were limited to residue Glu353, which interacted with the –OH of one phenol and the –OH of the A ring of 17β‐estradiol; hydrogen‐bonding varied at the –OH of ring D of 17β‐estradiol and the second phenol –OH group. While both estrogen and androgen bioassays correlated to in silico results, conservation of hydrogen‐bonding residues in the androgen receptor provides a convincing picture of direct antagonist binding by 4,4'‐bisphenols.
Personalized risk prediction of postoperative cognitive impairment – rationale for the EU-funded BioCog project
Authors: Winterer G. , Androsova G. , Bender O. , Boraschi D. , Borchers F. , Dschietzig T.B. , Feinkohl I. , Fletcher P. , Gallinat J. , Hadzidiakos D. , Haynes J.D. , Heppner F. , Hetzer S. , Hendrikse J. , Ittermann B. , Kant I.M.J. , Kraft A. , Krannich A. , Krause R. , Kühn S. , Lachmann G. , van Montfort S.J.T. , Müller A. , Nürnberg P. , Ofosu K. , Pietsch M. , Pischon T. , Preller J. , Renzulli E. , Scheurer K. , Schneider R. , Slooter A.J.C. , Spies C. , Stamatakis E. , Volk H.D. , Weber S. , Wolf A. , Yürek F. , Zacharias N. ,   BioCog consortium
Published: February 2018

AbstractPostoperative cognitive impairment is among the most common medical complications associated with surgical interventions – particularly in elderly patients. In our aging society, it is an urgent medical need to determine preoperative individual risk prediction to allow more accurate cost–benefit decisions prior to elective surgeries. So far, risk prediction is mainly based on clinical parameters. However, these parameters only give a rough estimate of the individual risk. At present, there are no molecular or neuroimaging biomarkers available to improve risk prediction and little is known about the etiology and pathophysiology of this clinical condition. In this short review, we summarize the current state of knowledge and briefly present the recently started BioCog project (Biomarker Development for Postoperative Cognitive Impairment in the Elderly), which is funded by the European Union. It is the goal of this research and development (R&D) project, which involves academic and industry partners throughout Europe, to deliver a multivariate algorithm based on clinical assessments as well as molecular and neuroimaging biomarkers to overcome the currently unsatisfying situation.
Neonatal systemic inflammation and the risk of low scores on measures of reading and mathematics achievement at age 10 years among children born extremely preterm
Authors: Leviton Alan , Dammann Olaf , Allred Elizabeth N. , Joseph Robert M. , Fichorova Raina N. , O'Shea T. Michael , Kuban Karl C.K. 
Published: February 2018

AbstractBackgroundDifficulties with reading and math occur more commonly among children born extremely preterm than among children born at term. Reasons for this are unclear.MethodsWe measured the concentrations of 27 inflammatory‐related and neurotrophic/angiogenic proteins (angio‐neurotrophic proteins) in multiple blood specimens collected a week apart during the first postnatal month from 660 children born before the 28th week of gestation who at age 10 years had an IQ ≥ 70 and a Wechsler Individual Achievement Test 3rd edition (WIAT‐III) assessment. We identified four groups of children, those who had a Z‐score ≤ −1 on the Word Reading assessment only, on the Numerical Operations assessment only, on both of these assessments, and on neither, which served as the referent group. We then modeled the risk of each learning limitation associated with a top quartile concentration of each protein, and with high and lower concentrations of multiple proteins.ResultsThe protein profile of low reading scores was confined to the third and fourth postnatal weeks when increased risks were associated with high concentrations of IL‐8 and ICAM‐1 in the presence of low concentrations of angio‐neurotrophic proteins. The profile of low math scores was very similar, except it did not include ICAM‐1. In contrast, the profile of low scores on both assessments was present in each of the first four postnatal weeks. The increased risks associated with high concentrations of TNF‐α in the first two weeks and of IL‐8 and ICAM‐1 in the next two weeks were modulated down by high concentrations of angio‐neurotrophic proteins.ConclusionsHigh concentrations of angio‐neurotrophic proteins appear to reduce/moderate the risk of each learning limitation associated with systemic inflammation. The three categories of limitations have protein profiles with some similarities, and yet some differences, too.
Prevalência da deficiência de vitamina D em pacientes com fraturas ocasionadas por trauma de baixa energia
Authors: Devigili Júnior Nilo , Botega Luiza , Back Simony , Stipp Willian , Netto Martins 
Published: February 2018

ResumoAvaliar os níveis séricos da 25–hidroxivitamina D [25(OH)D] em pacientes internados com fraturas causadas por traumas de baixa energia e analisar o perfil desses pacientes e os principais tipos de fraturas.Estudo transversal observacional em que foram obtidas amostras séricas de 25(OH)D de 40 pacientes internados com fraturas resultantes de trauma de baixa energia. As seguintes variáveis foram analisadas: tipo da fratura, idade, sexo, uso de vitamina D, tabagismo, atividade física e uso de protetor solar.Apresentaram níveis deficientes de 25(OH)D 29 (72,5%) pacientes, dez (25%) apresentaram níveis insuficientes e apenas um (2,5%) apresentou níveis suficientes. Os pacientes que faziam uso de vitamina D obtiveram níveis de 25(OH)D (24,8 ± 12,75) estatisticamente significantes (p = 0,048) em relação aos que não usavam (16,47 ± 6,28). Além disso, aqueles que praticavam exercícios físicos duas a três vezes por semana obtiveram uma concentração média de 25(OH)D (22,5 ± 6,08 ng/mL) estatisticamente significante (p = 0,042) em comparação com o grupo que referiu não fazer atividade física (15,5 ± 7,25 ng/mL).A prevalência da deficiência de 25(OH)D foi de 72,5%, indivíduos que praticavam atividade física duas a três vezes por semana, bem como aqueles que faziam uso de vitamina D, apresentaram um nível maior de vitamina D.
Neuroprotective effect of a new photobiomodulation technique against Aβ25–35 peptide–induced toxicity in mice: Novel hypothesis for therapeutic approach of Alzheimer's disease suggested
Authors: Blivet Guillaume , Meunier Johann , Roman Francois J. , Touchon Jacques 
Published: February 2018

AbstractIntroductionPhotobiomodulation was assessed as a novel treatment of Alzheimer's disease (AD) by the use of a new device RGn500 combining photonic and magnetic emissions in a mouse model of AD.MethodsFollowing the injection of amyloid β 25‐35 peptide in male Swiss mice, RGn500 was applied once a day for 7 days either on the top of the head or the center of abdomen or both.ResultsRGn500 daily application for 10 min produced a neuroprotective effect on the neurotoxic effects of amyloid β 25‐35 peptide injection when this type of photobiomodulation was applied both on the head and on the abdomen. Protection was demonstrated by memory restoration and on the normalization of key markers of AD (amyloid β 1‐42, pTau), oxidative stress (lipid peroxidation), apoptosis (Bax/Bcl2) and neuroinflammation.DiscussionRGn500 displays therapeutic efficacy similar to other pharmacological approaches evaluated in this model of AD.