bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design of antimalarial agents based on pyrimidine derivatives as methionine aminopeptidase 1b inhibitor: Molecular docking, quantitative structure activity relationships, and molecular dynamics simulation studies
Authors: Iman Maryam , Davood Asghar , Khamesipour Ali 
Published: December 2019

AbstractMalaria is a parasitic disease mainly caused by Plasmodium falciparum, Plasmodium vivax, Plasmodium malariae, and Plasmodium ovale and rarely by animal plasmodium such as Plasmodium knowlesi. Despite the worldwide endorsement of eradicating malaria, the mortality and morbidity of malaria is still high, especially in children of resource‐poor regions of the world. In the current study, a series of 2‐pyridyl pyrimidine derivatives with P. falciparum methionine aminopeptidase 1b (MA1b) inhibitory activity were subjected to quantitative structure, relationship activities, molecular docking, and molecular dynamics simulation to identify the ideal physicochemical characteristics and the drug–receptor interactions of potential antimalarial compounds. The structures were built using HyperChem. A docking study was performed using AutoDock. The obtained quantitative structure activity relationships model has showed that the descriptors MLOGP, E2p, Mor24u, PW2, and H8m mainly affect the antimalarial activity of the series of ligands. The residues His 277, Fe 370, Asp 240, Trp 320, and Tyr 260 of MA1b play a very important role in the drug–enzyme interaction by creating hydrogen bond, π‐cation, and π‐π interactions. To give a complete impression about the pyrimidine derivatives, compound 7 was subjected to 1,000 ps molecular dynamics (MD) simulations. The best structure based on our study was suggested for a future new drug with potential antimalarial compounds.
One‐pot multicomponent synthesis of a new series of curcumin‐derived 4H‐pyrans under ambient conditions
Authors: Brahmachari Goutam , Mandal Mullicka 
Published: December 2019

AbstractDesign and synthesis of a new series of pharmaceutically interesting curcumin‐derived 4H‐pyrans have been accomplished via a one‐pot tandem reaction between curcumin, aromatic aldehydes, and malononitrile under the influence of sodium formate as a mild base in ethanol at ambient conditions. Operational simplicity, mild reaction conditions, use of a cheap and nontoxic organocatalyst and eco‐friendly solvent, and easy isolation of target products are the key benefits associated with the process.
Rapid on‐line system for preliminary screening of lipase inhibitors from natural products by integrating capillary electrophoresis with immobilized enzyme microreactor
Authors: Tang Yixia , Li Wang , Wang Yuying , Zhang Yuefen , Ji Yibing 
Published: December 2019

AbstractAn on‐line system for preliminary screening lipase inhibitors from natural products with an immobilized lipase microreactor coupled to capillary electrophoresis was established. In this research, the lipase was anchored on the amino activated capillary inner wall using glutaraldehyde as a homobifunctional linker through Schiff base reaction. The immobilized lipase activity was evaluated by measuring the peak area of the hydrolyzate of p‐nitrophenyl acetate. In order to maintain the enzymatic activity of immobilized lipase, the acetonitrile content and the pH of the reaction solution were also optimized. Under the optimized reaction conditions, the Michaelis–Menten constant of the immobilized lipase and the half maximal inhibitory concentration for orlistat were studied, which were consistent with previous literature data. Furthermore, the developed method was applied to screen lipase inhibition activity from ten natural products. As a result, we found that six natural products have inhibitory effect on the activity of lipase, among which the inhibitory effect of Rhizoma atractylodis extract has never been reported before.
Self‐Healing and Shape‐Memory Superconducting Devices
Authors: Zang Xiaoling , He Yonglin , Fang Zizheng , Wang Xusheng , Ji Junhui , Wang Yapei , Xue Mianqi 
Published: December 2019

AbstractIntelligent materials possess the function of self‐judgment and self‐optimization while sensing external stimuli such as stress, temperature, moisture, pH, electric or magnetic fields, or light. Besides, they often require self‐healing—the ability to repair damage spontaneously—or shape‐memory—the ability to return from a deformed state to their original shape induced by an external stimulus. Introducing such intelligence into superconducting (SC) devices is highly desirable to meet the critical requirement of maintenance‐free performance. Here, self‐healing and shape‐memory functions are realized in liquid metal based SC devices using smart packaging polymers. Without deteriorating their superconductivity, the SC devices can repair themselves by simply raising the temperature, without any other treatment. Beyond the specific functions achieved here, this work sheds new light on future SC devices with advanced functions such as self‐diagnosis, self‐adjusting, and sensing.
Intrinsically Microporous Polymer Nanosheets for High‐Performance Gas Separation Membranes
Authors: Tamaddondar Marzieh , Foster Andrew B. , Luque‐Alled Jose M. , Msayib Kadhum J. , Carta Mariolino , Sorribas Sara , Gorgojo Patricia , McKeown Neil B. , Budd Peter M. 
Published: December 2019

AbstractMicroporous polymer nanosheets with thicknesses in the range 3–5 nm and with high apparent surface area (Brunauer–Emmett–Teller surface area 940 m2 g−1) are formed when the effectively bifunctional (tetrafluoro) monomer used in the preparation of the prototypical polymer of intrinsic microporosity PIM‐1 is replaced with an effectively tetrafunctional (octafluoro) monomer to give a tightly crosslinked network structure. When employed as a filler in mixed‐matrix membranes based on PIM‐1, a low loading of 0.5 wt% network‐PIM‐1 nanosheets gives rise to enhanced CO2 permeability and CO2/CH4 selectivity, compared to pure PIM‐1.
Electrospray ionization tandem mass spectrometry of monoketone curcuminoids
Authors: Vieira Tatiana M. , Orenha Renato P. , Crevelin Eduardo J. , Furtado Saulo S.P. , Vessecchi Ricardo , Parreira Renato L.T. , Crotti Antônio E.M. 
Published: December 2019

RationaleAlthough monoketone curcuminoids (MKCs) have been largely investigated due to their biological activities, data on the gas‐phase fragmentation reactions of protonated MKCs under collision‐induced dissociation (CID) conditions are still scarce. Here, we combined electrospray ionization tandem mass spectrometry (ESI‐MS/MS) data, multiple‐stage mass spectrometry (MSn), deuterium exchange experiments, accurate‐mass data, and thermochemical data estimated by computational chemistry to elucidate and to rationalize the fragmentation pathways of eleven synthetic MKCs.MethodsThe MKCs were synthesized by Claisen‐Schmidt condensation under basic (1–9) or acidic (10–11) conditions. ESI‐CID‐MS/MS analyses and deuterium‐exchange experiments were carried out on a triple quadrupole mass spectrometer. MSn analyses on an ion trap mass spectrometer helped to elucidate the fragmentation pathways. Accurate‐mass data and thermochemical data, obtained at the B3LYP/6–31+G(d,p) level of theory, were used to support the ion structures.ResultsThe most intense product ions were the benzyl ions ([C7H2R1R2R3R4R5]+) and the acylium ions ([M + H − C8H3R1R2R3R4R5]+), which originated directly from the precursor ion as a result of two competitive hydrogen rearrangements. Product ions [M + H – H2O]+ and [M + H − C6HR1R2R3R4R5]+, which are formed after Nazarov cyclization, were also common to all the analyzed compounds. In addition, •Br and •Cl eliminations were diagnostic for the presence of these halogen atoms at the aromatic ring, whereas •CH3 eliminations were useful to identify the methyl and methoxy groups attached to this same ring. Nazarov cyclization in the gas phase occurred for all the investigated MKCs and did not depend on the presence of the hydroxyl group at the aromatic ring. However, the presence and the position of a hydroxyl group at the aromatic rings played a key role in the Nazarov cyclization mechanism.ConclusionsOur results reinforce some aspects of the fragmentation pathways previously published for 1,5‐bis‐(2‐methoxyphenyl)‐1,4‐pentadien‐3‐one and 1,5‐bis‐(2‐hydroxyphenyl)‐1,4‐pentadien‐3‐one. The alternative fragmentation mechanism proposed herein can explain the fragmentation of a wider diversity of monoketone curcuminoids.
Control performance‐based fault detection and fault‐tolerant control schemes for a class of nonlinear systems
Authors: Han Huayun , Yang Ying , Li Linlin , Ding Steven X. 
Published: December 2019

SummaryThe objective of this paper is to develop performance‐based fault detection (FD) and fault‐tolerant control (FTC) schemes for a class of nonlinear systems. To this end, the representation forms of nonlinear systems with faults and the controller parameterization forms are studied first with the aid of the nonlinear factorization technique. Then, based on the stable kernel representation and the stable image representation of the faulty nonlinear system, the stability performance of the closed‐loop system is addressed, respectively. The so‐called fault‐tolerant margin is defined to evaluate the system fault‐tolerant ability. On this basis, two performance‐based FD schemes are developed aiming at detecting the system performance degradation caused by system faults. Furthermore, to recover the system stability performance, two performance‐based FTC strategies are proposed based on the information provided by the FD unit. In the end, a numerical example and a case study on the three‐tank system are given to demonstrate the proposed results.
Integrating multiple aquatic values: Perspectives and a collaborative future for river science
Authors: Pingram Michael , Price Jennifer , Thoms Martin 
Published: December 2019

AbstractThe study and management of rivers have undergone a metamorphosis over the last four decades, transitioning from individual sub‐disciplines towards interdisciplinary approaches and an increased focus on viewing riverine landscapes as social‐ecological systems. Within this context, there is a growing emphasis on the need to take resilience‐based approaches to living with rivers in a sustainable way that maximises public security, infrastructure protection, and economic, ecological, and cultural benefits and values. The concept of viewing rivers as social‐ecological systems is gaining traction in science and management discourse; however, the idea is not new, and indigenous knowledge systems consistently place humans within the natural world. Integrating environmental knowledge, in its various forms, plays a key role in understanding issues and developing solutions for freshwater managers, especially in the context of rivers as social‐ecological systems. The 5th Biennial Symposium of the International Society for River Science conference, themed “Integrating Multiple Aquatic Values,” provided a forum for sharing environmental knowledge underpinning freshwater management critical for achieving multiple goals. The papers in this special issue highlight the fundamental properties of rivers as social‐ecological systems and the attempts to integrate multiple values concerned with rivers and their landscapes. From a series of case studies, a set of challenges and opportunities emerge that have the potential to further the management and research of rivers as social‐ecological systems and integrate multiple aquatic values. Key to this is acknowledging and respecting the value that indigenous worldviews and knowledge bring. We also echo the call of other authors that if the overall goals are that rivers, societies, and their interactions are to result in positive social and ecological outcomes for people and rivers, then integrating and respecting multiple values and knowledge systems will be required.
An Insight View on Synthetic Protocol, Mechanistic and Biological Aspects of Biscoumarin Derivatives
Authors: Teli Pankaj , Sethiya Ayushi , Agarwal Shikha 
Published: December 2019

AbstractBiscoumarin has emerged as one of the most unique and valuable moiety in the field of synthetic as well as in medicinal chemistry. This moiety has been examined for the designing of potent derivatives and hybrids with other moieties and substituents exhibiting a myriad of medicinal properties. These far‐flung characteristics enthralled the researchers to discover various methods for the synthesis of biscoumarin nucleus and its derivatives from 4‐hydroxycoumarin and varieties of aldehydes using different types of catalysts to improve the selectivity, purity and yield of the products. Moreover, liberal scope is available for this structural unit which needs to be explored by chemists for the advancement of new potential drug candidates. This article summarizes the current eco‐benign pathways for the synthetic strategies of biscoumarins under various reaction conditions viz. solid supported catalyst, ionic liquid, nanoparticles, Lewis acid, heteropolyacids, nanocomposites etc.
Seroprevalence and molecular characterization of foot‐and‐mouth disease virus in Chad
Authors: Abdel‐Aziz Arada Izzedine , Romey Aurore , Relmy Anthony , Gorna Kamila , Laloy Eve , Métras Raphaelle , Muñoz Facundo , Blaise‐Boisseau Sandra , Zientara Stephan , Lancelot Renaud , Bakkali Kassimi Labib 
Published: December 2019

AbstractThis study aimed at determining the seroprevalence of foot‐and‐mouth disease (FMD) in domestic ruminants and at characterizing the virus strains circulating in four areas of Chad (East Batha, West Batha, Wadi Fira and West Ennedi). The study was carried out between October and November 2016. A total of 1,520 sera samples (928 cattle, 216 goats, 254 sheep and 122 dromedaries) were collected randomly for FMD serological analyses. Nine epithelial tissue samples were also collected from cattle showing clinical signs, for FMDV isolation and characterization. Serological results showed an overall NSP seroprevalence of 40% (375/928) in cattle in our sample (95% CrI [19–63]). However, seroprevalences of 84% (27/32), 78% (35/45) and 84% (21/25) were estimated in cattle over 5 years of age in East Batha, West Batha and Wadi Fira, respectively. In cattle under 1 year of age, 67% (18/27) seroprevalence was estimated in Wadi Fira, 64% (14/22) in East Batha and 59% (13/22) in West Batha. It was found that the high seroprevalences have been obtained in areas where pastures are shared by several different herds but also in farms where two to three species (bovine, caprine and ovine) are raised together. ELISA PrioCHECK®FMDV types O and A and in‐house solid phase competition ELISA serotyping results showed that the four O, A, SAT1 and SAT2 serotypes have circulated in Chad in 2016. However, the type SAT2 dominated with an overall seroprevalence of 43% (29/67) and was present in the four areas investigated. The phylogenetic analyses of the VP1 coding sequence allowed determining the serotype SAT2 topotype VII, close to viral strains found in Cameroon in 2015 with a similarity of 98.60%.
Discovery of Algebraic Reynolds-Stress Models Using Sparse Symbolic Regression
Authors: Schmelzer Martin , Dwight Richard P. , Cinnella Paola 
Published: December 2019

AbstractA novel deterministic symbolic regression method SpaRTA (Sparse Regression of Turbulent Stress Anisotropy) is introduced to infer algebraic stress models for the closure of RANS equations directly from high-fidelity LES or DNS data. The models are written as tensor polynomials and are built from a library of candidate functions. The machine-learning method is based on elastic net regularisation which promotes sparsity of the inferred models. By being data-driven the method relaxes assumptions commonly made in the process of model development. Model-discovery and cross-validation is performed for three cases of separating flows, i.e. periodic hills (Re=10595), converging-diverging channel (Re=12600) and curved backward-facing step (Re=13700). The predictions of the discovered models are significantly improved over the k-ω SST also for a true prediction of the flow over periodic hills at Re=37000. This study shows a systematic assessment of SpaRTA for rapid machine-learning of robust corrections for standard RANS turbulence models.
Trade (Dis)integration: The Sudden Death of NAFTA
Authors: Bakas Dimitrios , Jackson Karen , Magkonis Georgios 
Published: December 2019

AbstractThis paper uses a structural PVAR model to study the macroeconomic effects of trade disintegration among NAFTA members. The results reveal substantial asymmetric responses, showing that the US is the most affected economy from a sudden negative trade integration shock. Moreover, Canada and the US are found to be relatively more interconnected with each other compared to the Mexican economy. Our findings question the US decision to push for the renegotiation of the NAFTA agreement.
The Effect of Polymer Addition on Base Catalysed Glycerol Oxidation Using Gold and Gold–Palladium Bimetallic Catalysts
Authors: Abis Laura , Dimitritatos Nikolaos , Sankar Meenakshisundaram , Freakley Simon J. , Hutchings Graham J. 
Published: December 2019

Abstract
The oxidation of glycerol represents both a viable route to catalytic upgrading of biomass and has become a model reaction for catalytic polyol oxidation. Gold and gold–palladium nanoparticle catalysts prepared by colloidal methods involving polymer additives have been extensively studied. However, the effect of residual polymer at the catalyst surface on reaction pathways has not been decoupled from particle size effects. We show that when using catalysts prepared without polymer stabilisers the addition of either polyvinyl alcohol or polyvinylpyrrolidone to the reaction changes the reaction rate and results in a change in reaction selectivity. We conclude that the polymer additive has a significant effect on the reaction pathway and that these systems should be considered as a metal surface–polymer interface catalytic systems and properties should not be rationalised solely based on nanoparticle size.

Graphic Abstract
“Suddenly Everyone Started to Love Our Anthem, Our Flag”: Identity Construction, Crisis, and Change in (Almost) Sovereign Kosovo
Authors: Boguslaw Alissa 
Published: December 2019

AbstractHow, amidst a crisis of sovereignty and identity, did once-rejected national symbols become meaningful to Kosovo’s Albanians? Having declared independence in 2008, a 2014 study found that less than one-third of Kosovo’s citizens identified with their newly adopted state symbols. As meanings are always shifting, depending on the contexts in which their forms appear and the actors involved, theories of social construction have focused on the representational aspects of meaning-making: the ways in which the forms stabilize (or destabilize) the constructs they depict. Instead of focusing on the representational—the determinable, measurable, and rational aspects, this article investigates the discursive mechanisms that mobilize meanings and configure contexts, extending Robin Wagner-Pacifici’s alternative theory of events. Through discourse and semiotic analysis, it tracks Kosovo’s new flag and anthem through the construction, crisis, and transformation of three social realities: political independence, national identity, and the world of international competitive judo, illuminating how changing meanings change, shifting contexts shift, and how to interpret actors’ fleeting emotions. In the Kosovo case, the construction is the crisis, as well as the change.
Higher generating subgroups and Cohen–Macaulay complexes
Authors: Brück Benjamin 
Published: December 2019

AbstractWe show how to find higher generating families of subgroups, in the sense of Abels and Holz, for groups acting on Cohen–Macaulay complexes. We apply this to groups with a BN-pair to prove higher generation by parabolic and Levi subgroups and describe higher generating families of parabolic subgroups in Aut(Fn).
A new species of Alvinocaris (Crustacea: Decapoda: Caridea: Alvinocarididae) from hydrothermal vents in the Izu-Bonin and Mariana Arcs, north-western Pacific
Authors: Hiraoka Retori , Komai Tomoyuki , Tsuchida Shinji 
Published: December 2019

AbstractA new species of the caridean genus Alvinocaris, A. marimonte sp. nov., is described and illustrated on the basis of specimens collected from hydrothermal vents at three locations in Izu-Bonin and Mariana Arcs of the north-western Pacific Ocean, Myojin Knoll (1224 m depth), NW Eifuku (1574–1582 m depth) and NW Rota seamounts (525 m depth). It is the 17th species assigned to Alvinocaris, and differs from all other congeneric species in several morphological characteristics derived from the rostrum length and armature, the carapace armature, the shape of the posterior margin of the telson and the armature of the third and fourth pereopods. Results of molecular phylogenetic analyses based on partial sequences of the mitochondrial COI and nuclear ITS-I genes compared between specimens of A. marimonte sp. nov. and other known species of Alvinocaris supported our recognition of the new species, although available data are still limited. Alvinocaris marimonte sp. nov. is represented by two morphotypes, distinguished by the armature of the posterior margin of the telson (spines vs plumose setae), which were not detected as separate species by the molecular analysis. Our discovery of the intraspecific variation in the armature of the posterior margin of the telson led us to reassess diagnostic characters used to distinguish species within the genus Alvinocaris.
COMMUNITY-DRIVEN MODELS FOR SAFETY AND JUSTICE
Authors: Sakala Leah , La Vigne Nancy 
Published: December 2019

AbstractThe U.S. criminal justice system is defined and fueled by foundations and principles that uphold harmful power dynamics such as white supremacy, further destabilizing communities that face intersecting structural barriers. This paternalistic system is characterized by the imposition of punishments—including fees, fines, penalties, and deprivation of freedom and even life—that are meted out disproportionally to people of color and people living in poverty. More often than not, policymakers and justice practitioners fail to solicit the views, experiences, and expertise of community members and justice system-involved individuals, leading to policies and practices crafted under the auspices of promoting safety that undermine community stability instead. Consistent with Square One ’s charge to “reimagine how we create justice,” this paper describes approaches that communities around the country employ to craft, lead, and participate in their own public safety strategies. The paper will offer examples of crime prevention work, investment and divestment efforts, and policy reform initiatives developed and guided by people most likely to experience crime and the heavy hammer of the traditional justice system. This paper will explore the promises, strengths, and challenges associated with each approach, presenting a range of creative strategies for residents—in partnership with the broader community of advocates, activists, and researchers—to adapt, own, and implement.