bluuebunny/crossref_metadata_2025_split huggingface dataset:
Disrupting a key hydrophobic pair in the oligomerization interface of the actinoporins impairs their pore‐forming activity
Authors: Mesa‐Galloso Haydeé , Delgado‐Magnero Karelia H. , Cabezas Sheila , López‐Castilla Aracelys , Hernández‐González Jorge E. , Pedrera Lohans , Alvarez Carlos , Peter Tieleman D. , García‐Sáez Ana J. , Lanio Maria E. , Ros Uris , Valiente Pedro A. 
Published: December 2016

AbstractCrystallographic data of the dimeric and octameric forms of fragaceatoxin C (FraC) suggested the key role of a small hydrophobic protein–protein interaction surface for actinoporins oligomerization and pore formation in membranes. However, site‐directed mutagenesis studies supporting this hypothesis for others actinoporins are still lacking. Here, we demonstrate that disrupting the key hydrophobic interaction between V60 and F163 (FraC numbering scheme) in the oligomerization interface of FraC, equinatoxin II (EqtII), and sticholysin II (StII) impairs the pore formation activity of these proteins. Our results allow for the extension of the importance of FraC protein–protein interactions in the stabilization of the oligomeric intermediates of StII and EqtII pointing out that all of these proteins follow a similar pathway of membrane disruption. These findings support the hybrid pore proposal as the universal model of actinoporins pore formation. Moreover, we reinforce the relevance of dimer formation, which appears to be a functional intermediate in the assembly pathway of some different pore‐forming proteins.
Financial Optimism and Entrepreneurial Satisfaction
Authors: Dawson Chris 
Published: December 2016

Research SummaryAdding to the literature that optimists are attracted to entrepreneurship, this article finds that prior financial optimism has detrimental consequences for entrepreneurial pay satisfaction. Optimists overestimate the likelihood of positive events and will, therefore, tend to overestimate their prospects in entrepreneurship. It follows that conditional on realized entrepreneurial performance, optimists’ subsequent pay satisfaction is lower through disappointment. These findings are consistent with theories of self‐discrepancy from social psychology. Evidence is also provided that optimism reduces employee pay satisfaction, but since self‐employment widens the scope for prospects to be exaggerated, the effects are stronger in self‐employment. While selection on optimism implies that entry into entrepreneurship is likely to be excessive, optimism by reducing entrepreneurial pay satisfaction may increase entrepreneurial exits.Managerial summaryThis article examines how prior financial optimism affects entrepreneurial pay satisfaction. Optimists have a generalized tendency to overestimate the likelihood of positive events and will, therefore, tend to overestimate their prospects in self‐employment. The results suggest that prior financial optimism reduces entrepreneurial pay satisfaction through disappointment. The same is true for employee pay satisfaction, but since entrepreneurship is typically a more uncertain and turbulent environment, making prospects harder to evaluate, the effects are found to be stronger in self‐employment. Copyright © 2016 Strategic Management Society.
Synthesis of 2‐Carbonylimidazo[1,2‐a]pyridines via Iodine–mediated Intramolecular Cyclization of 2‐Amino‐N‐propargylpyridinium Bromides
Authors: Pandey Khima , Kaswan Pinku , Saroj  , Kumar Anil 
Published: December 2016

AbstractA facile and novel, metal free method has been described for the synthesis of 2‐carbonylimidazo[1,2‐a]pyridines by iodine mediated intramolecular cyclization of 2‐amino‐N‐propargyl‐pyridinium bromides in the presence of a base. Variously substituted imidazo[1,2‐a]pyridine derivatives were obtained in good to excellent yields (45‐89 %) and good functional group tolerance was observed.
Molecular Weight Determination by Luminescent Chemo–enzymatics
Authors: Pires Rita F. , Moro Artur , Lourenço Anita , Lima João C. , Casimiro Teresa , Bonifácio Vasco D. B. 
Published: December 2016

AbstractA novel methodology for the determination of the number‐average molecular weight (Mw) of linear, branched and crosslinked polymers is disclosed. The method relies on chemo‐enzymatic‐triggered fluorescence of dormant CdTe polymer‐caged quantum dots synthesised in supercritical carbon dioxide. Polyurea (PURE) dendrimers (G1, G4, G5 and G6) are presented as a case study using the enzyme urease but the protocol is applicable to other synthetic and natural polymers. Simple, versatile and accurate, luminescent chemo‐enzymatics is a low cost alternative to conventional techniques (e. g. GPC/SEC, MALDI‐TOF).
Dual Electrocatalytic Behavior of Oxovanadium(IV) Salen Immobilized Carbon Materials Towards Cysteine Oxidation and Cystine Reduction: Graphene Versus Single Walled Carbon Nanotubes
Authors: Sonkar Piyush K. , Ganesan Vellaichamy , Yadav Dharmendra K. , Gupta Rupali 
Published: December 2016

AbstractOxovanadium(IV) salen (VO(salen)) (where salen=N,N’‐bis(salicylidene)ethylenediamine) is embedded onto reduced graphene oxide (rGO) and single walled carbon nanotubes (SWCNTs). The resulting materials, VO(salen) embedded rGO (rGO‐VO(salen)) and VO(salen) embedded SWCNTs (SWCNTs‐VO(salen)) show remarkable electrocatalytic activity for cysteine oxidation and cystine (the oxidized product of cysteine) reduction as demonstrated by cyclic voltammetry (CV). The materials, rGO‐VO(salen) and SWCNTs‐VO(salen) are characterized through spectroscopic and microscopic techniques. Transmission electron microscopy exhibits nanocrystalline view of VO(salen) on rGO‐VO(salen) while it appears like aggregated nodules in the SWCNTs‐VO(salen) revealing the nano‐structures excellently. Electrochemical cysteine oxidation is studied using rGO‐VO(salen) coated glassy carbon (GC) electrode (GC/rGO‐VO(salen)) and SWCNTs‐VO(salen) coated GC electrode (GC/SWCNTs‐VO(salen)). The efficiency of the catalytic platforms is compared. Overall number of electrons and electron transfer rate constant are obtained using rotating disc electrode for cysteine oxidation at GC/rGO‐VO(salen) and GC/SWCNTs‐VO(salen). Calibration curves for the determination of cysteine at GC/rGO‐VO(salen) and GC/SWCNTs‐VO(salen) exhibit linear range from 1.0 μM to 5.0 mM and 1.0 μM to 4.0 mM, respectively. GC/rGO‐VO(salen) and GC/SWCNTs‐VO(salen) are successfully applied for the real samples analysis with remarkable recovery.
Ultrasound‐Assisted Synthesis of Novel Pyrrole Dihydropyrimidinones in Lactic Acid
Authors: Li Yi‐Hang , Wang Ling‐ting , Wang Zhi , Yuan Shuai , Wu Shu , Wang Shi‐Fan 
Published: December 2016

AbstractAn efficient and green method has been developed for the Biginelli reaction for the first time. Sixteen novel pyrrole dihydropyrimidinones were synthesized using ultrasound assisted one‐pot condensation of 1,3‐dicarbonyl compounds, aldehydes and urea/thiourea in lactic acid as green solvent. All of the compounds have been characterized by 1H NMR, IR and ESI‐MS. Compared with the conventional Biginelli synthesis, the current progress strongly indicates that this sonochemical procedure is simple, safe, eco‐friendly and low‐cost synthetic approach for the synthesis of the pyrrole dihydropyrimidinone derivatives.
Role of Noncovalent Interactions in Designing Inhibitors for H+,K+‐ATPase: Combined QM and MD Based Investigations
Authors: Jana Kalyanashis , Chandar Nellore Bhanu , Bandyopadhyay Tusar , Ganguly Bishwajit 
Published: December 2016

AbstractReversible acid suppressants represent a new therapeutic option for the treatment of acid‐related diseases. The forces responsible for the interaction of reversible inhibitors with gastric pump H+,K+‐ATPase is less explored. Quantum chemical calculations reveals that the drug molecule is mainly stabilized by non‐covalent interactions, such as π‐π, cation‐π, and NH‐π, with the active amino acid residues of the H+,K+‐ATPase enzyme. The M062X/6‐311++G(d,p) level of theory calculated interaction energy of SCH28080 is 149.52 kJ/mol and 148.26 kJ/mol for K+ ion with the inhibitor binding site amino acid residues. The results suggest that SCH28080 can block the acid secretion activity of gastric proton pump in the parietal cells. The designed Inhibitor‐3 structurally similar to the SCH28080 enjoys better non‐covalent interactions. We have also performed well‐tempered metadynamics (WTMtD) simulations of the protein‐drug complexes which corroborate the findings from DFT calculations. Our computational study demonstrated that noncovalent interactions are responsible for the inhibitor binding at the inhibitor binding site of H+,K+‐ATPase.
Manganese Salts Mediated Free‐Radical Arylsulfonation‐Cyclization of 2‐(2‐Alkynylphenyl)aminomaleates
Authors: Chuang Tsung‐Han , Chen Ying‐Yu , Huang Yi‐Jie , Chuang Che‐Ping 
Published: December 2016

AbstractA mild and convenient method for the synthesis of 4‐arylsulfonylmethyl substituted quinolines has been developed. The manganese(III) acetate mediated reaction of 2‐(2‐alkynylphenyl)aminomaleates, via free‐radical sulfonylation, 6‐endo‐trig cyclization and aromatization, produced 4‐arylsulfonylmethylquinolines with good functional group tolerance. This arylsulfonylation‐cyclization reaction could also proceed with a sequential one‐pot method. The use of inexpensive, readily available KMnO4 and p‐toluenesulfinic acid sodium salts makes this protocol very efficient and practical.
DNA‐Binding and Anticancer Activity of Pyrene‐Imidazolium Derivatives
Authors: Bonsignore Riccardo , Notaro Antonietta , Salvo Anna Maria Pia , Spinello Angelo , Fiasconaro Giuseppe , Terenzi Alessio , Giacalone Francesco , Keppler Bernhard K. , Giuliano Michela , Gruttadauria Michelangelo , Barone Giampaolo 
Published: December 2016

AbstractDNA‐binding investigations showed that two different derivatives endowed with pyrene and imidazolium moieties, 1 and 2, strongly bind both double‐stranded DNA and telomeric sequences in G‐quadruplex (G4) conformation. The values of the DNA‐binding constants indicate that 1 and 2 show preferential affinity for G4‐DNA, of about one and two orders of magnitude, respectively. Moreover, 1 and 2 inhibit short and long‐term proliferation of breast cancer cell lines in a time‐ and dose‐dependent fashion. Remarkably, senescence assays indicate that telomeric G4‐DNA is a possible biotarget for the cytotoxic activity of 2. Molecular dynamics simulations suggest that the stronger binding of 2 with G4‐DNA and the related senescence induction, are a consequence of additional edge‐to‐face interactions with a base in the TTA loop.
Syntheses, Structures and Phenoxazinone Synthase Activities of Two Cobalt(III) Complexes
Authors: Mahato Mamata , Mondal Dipanjan , Nayek Hari Pada 
Published: December 2016

AbstractA mononuclear complex, [LCo(L′)2]ClO4⋅MeOH⋅H2O (1) (L′=4‐aminopyridine) and a binuclear heterometallic complex, [LCo(L′′)2Na(ClO4)2]⋅0.5H2O (2) (L′′=1‐methylimidazole) have been prepared from a Schiff‐base ligand (H2L=N, N′‐bis(3‐methoxysalicylidehydene)cyclohexane‐1,2‐diamine). The formation of both complexes were confirmed by employing several analytical techniques including single crystal X‐ray diffraction. The molecular structure of 1 consists of a [LCo(L′)2]+ cation associated with a [ClO4]− ion. Complex 2 contains a Co(III) ion and a Na(I) ion and thus it results a heterometallic Co(III)‐Na(I) compound. The Co(III) ion is in a distorted octahedral geometry in both complexes. Phenoxazinone synthase activity of 1 and 2 have been investigated. The oxidation of 2‐aminophenol (OAPH) to 2‐aminophenoxazine‐3‐one (APX) follows saturation rate kinetics with the formation of a catalyst‐substrate adduct. Mass analysis and electrochemical properties of both complexes have been investigated and they are in full support of the saturation rate kinetics.
The Use of Directing Groups Enables the Selective and Efficient Biocatalytic Oxidation of Unactivated Adamantyl C‐H Bonds
Authors: Sarkar Md. Raihan , Hall Emma A. , Dasgupta Samrat , Bell Stephen G. 
Published: December 2016

AbstractAdamantane, 1‐ and 2‐adamantanol and 2‐adamantanone, were poor substrates for the cytochrome P450 enzyme CYP101B1. The CYP101B1 catalysed oxidation of 1‐adamantyl methyl ketone, and methyl 2‐(1‐adamantyl acetate), were more active generating a majority of the 4‐hydroxy metabolite. Substrate engineering using acetate and isobutyrate ester directing groups significantly increased the affinity, activity and coupling efficiency of CYP101B1 for the esters compared to the parent adamantanols, resulting in enhanced product formation rates (720 to 1350 nmol.(nmol‐P450)−1.min−1). The majority of the turnovers were selective for C−H bond hydroxylation with 4‐hydroxy‐1‐adamantyl isobutyrate and the 5‐hydroxy‐2‐adamantyl esters being generated as the sole majority product, 97 %, with high total turnover numbers, ranging from 4130 to 16500. In addition N‐(1‐adamantyl)acetamide, was oxidised by CYP101B1 whereas 1‐adamantylamine, was not. Whole‐cell biocatalytic reactions were used to generate the products in good yield. Overall the use of ester protecting groups and the modification of the amine to an amide enabled the more efficient and selective biocatalytic oxidation of adamantane frameworks.
Azidoimidazolinium Salts: Safe and Efficient Diazo‐transfer Reagents and Unique Azido‐donors
Authors: Kitamura Mitsuru 
Published: December 2016

Abstract2‐Azido‐1,3‐dimethylimidazolinium chloride (ADMC) and its corresponding hexafluorophosphate (ADMP) were found to be efficient diazo‐transfer reagents to various organic compounds. ADMC was prepared by the reaction of 2‐chloro‐1,3‐dimethylimidazolinium chloride (DMC) and sodium azide. ADMP was isolated as a crystal having good thermal stability and low explosibility. ADMC and ADMP reacted with 1,3‐dicarbonyl compounds under mild basic conditions to give 2‐diazo‐1,3‐dicarbonyl compounds in high yields, which were easily isolated in virtue of the high water solubility of the by‐products. ADMP showed high diazo‐transfer ability to primary amines even in the absence of metal salt such as Cu(II). Using this diazotization approach, various alkyl/aryl azides were directly obtained from their corresponding primary amines in high yields. Furthermore, naphthols reacted with ADMC to give the corresponding diazonaphthoquinones in good to high yields. In addition, 2‐azido‐1,3‐dimethylimidazolinium salts were employed as azide‐transfer and migratory amidation reagents.
Quality of reporting of diagnostic accuracy studies on pelvic floor three‐dimensional transperineal ultrasound: a systematic review
Authors: Grob A. T. M. , van der Vaart L. R. , Withagen M. I. J. , van der Vaart C. H. 
Published: December 2016

AbstractObjectiveIn recent years, a large number of studies have been published on the clinical relevance of pelvic floor three‐dimensional (3D) transperineal ultrasound. Several studies compare sonography with other imaging modalities or clinical examination. The quality of reporting in these studies is not known. The objective of this systematic review was to determine the compliance of diagnostic accuracy studies investigating pelvic floor 3D ultrasound with the Standards for Reporting of Diagnostic Accuracy (STARD) guidelines.MethodsPublished articles on pelvic floor 3D ultrasound were identified by a systematic literature search of MEDLINE, Web of Science and Scopus databases. Prospective and retrospective studies that compared pelvic floor 3D ultrasound with other clinical and imaging diagnostics were included in the analysis. STARD compliance was assessed and quantified by two independent investigators, using 22 of the original 25 STARD checklist items. Items with the qualifier ‘if done’ (Items 13, 23 and 24) were excluded because they were not applicable to all papers. Each item was scored as reported (score = 1) or not reported (score = 0). Observer variability, the total number of reported STARD items per article and summary scores for each item were calculated. The difference in total score between STARD‐adopting and non‐adopting journals was tested statistically, as was the effect of year of publication.ResultsForty studies published in 13 scientific journals were included in the analysis. Mean ± SD STARD checklist score of the included articles was 16.0 ± 2.5 out of a maximum of 22 points. The lowest scores (< 50%) were found for reporting of handling of indeterminate results or missing responses, adverse events and the time interval between tests. Interobserver agreement for rating the STARD items was excellent (intraclass correlation coefficient, 0.77). An independent t‐test showed no significant mean difference ± SD in total STARD checklist score between STARD‐adopting and non‐adopting journals (16.4 ± 2.2 vs 15.9 ± 2.6, respectively). Mean ± SD STARD checklist score for articles published in 2003–2009 was lower, but not statistically different, compared with those published in 2010–2015 (15.2 ± 2.5 vs 16.6 ± 2.4, respectively).ConclusionThe overall compliance with reporting guidelines of diagnostic accuracy studies on pelvic floor 3D transperineal ultrasound is relatively good compared with other fields of medicine. However, specific checklist items require more attention when reported. Copyright © 2016 ISUOG. Published by John Wiley & Sons Ltd.
Differentiating regions for adaptation financing: the role of global vulnerability and risk distributions
Authors: Muccione Veruska , Allen Simon K. , Huggel Christian , Birkmann Joern 
Published: December 2016

In the Paris Agreement, it is stated that country's vulnerability to climate change is a key factor to decide where and how to allocate adaptation funds. However, the distribution of available funds continues to be a controversial point of discussion. To inform this discussion, we look at how policy makers could be differentiating regions for financing countries adaptation needs. We synthesize the results of global vulnerability assessments and conclude that in spite of some agreement between global vulnerability distribution and current funding allocation based on income groups, climate vulnerability remains a nuanced and problematic concept. In a search for increased transparency to inform adaptation financing, we analyze the new risk approach brought forward in recent Intergovernmental Panel on Climate Change (IPCC) reports. A main advantage of this new formulation is a clearer distinction between physical hazards and vulnerability, where vulnerability is solely driven by societal factors. Notwithstanding, the risk approach comes with some shortfalls, not least in terms of scale mismatches. This confirms that more efforts could be devoted in exploring appropriate scales (from both climatological and societal perspectives) and methodologies for embedding the vulnerability approach in a risk framework. However, a prevalent disconnect between science and policy on issues of adaptation financing has so far impeded the shift from earlier formulation of vulnerability to a risk concept in the policy arena. The IPCC has a pivotal role to play in filling this gap by leading a country‐level assessment that can serve as a basis for prioritizing adaptation financing. WIREs Clim Change 2017, 8:e447. doi: 10.1002/wcc.447This article is categorized under:

Vulnerability and Adaptation to Climate Change > Values‐Based Approach to Vulnerability and Adaptation
Auriferous Lode of Hira-Buddini Gold Mine, Hutti-Maski Schist Belt, Dharwar Craton: Mineralogy, Alteration, Types and Mechanism of Vein Emplacement
Authors: Sahoo Ajit Kumar , Krishnamurthi R. , Sangurmath Prabhakar 
Published: December 2016

Abstract:
The auriferous lode in the Hira-Buddini deposit is confined to the sheared contact of amphibolite and felsic metavolcanic rock. Gold mineralization in the deposit is associated with sub-horizontal, sub–vertical, irregular and with few conjugate veins. These veins were emplaced during deformation in a ductile-brittle regime as inferred from the megascopic features and microstructures of the vein minerals. Fluid pressure was higher than the sum of the minimum principal stress and lithostatic load as well as the tensile strength of the shear zone. Crack-seal process appears to be the mechanism of vein formation. The microstructures of the vein minerals indicate a temperature of ~500ºC during the vein emplacement. In the auriferous lode, amphibolite and felsic metavolcanic rock have been subjected to intense alteration by the ore fluid with development of biotite-chlorite-tourmaline-calcite and muscovite (sericite)-chlorite-calcite-feldspar-biotite assemblages, respectively. Both the altered rocks contain significant amount of pyrite and chalcopyrite with native grains of gold and silver. Post-dating the fluid activity associated with gold mineralization, there is another stage of fluid activity manifested by the calcite veins and micro-veinlets.
Using Time-lapse 4D Seismic to Monitor Saturation Changes in Carbonate Reservoirs
Authors: Efnik Mohamed Saleh , Taib Samsuddin H. , Islami Nur 
Published: December 2016

Abstract:
In the past ten years, time-lapse (4D) seismic has evolved as a standard way of monitoring reservoir performance. The method is now being used as good reservoir management practice to provide evidence of saturation changes within the reservoir at field scale. 4D provides a new piece of data describing the dynamic behavior of the reservoir fluids between the wells, often limited to small scale monitoring at the borehole scale. Thus, it provides sophisticated techniques for reservoir monitoring and management relying on the integration of geological models, static and dynamic properties of the reservoir rock, and detailed production and pressure field data.
While 4D seismic data has been very successful in monitoring hydrocarbon production from clastic reservoirs, this work has focused on implementing 4D time lapse to monitor saturation changes in carbonate reservoirs and it’s capability to be used as enhanced oil recovery (EOR) tool that can help in enhancing the recovery factor for the filed and help to locate new drilling to sweep more oil out of the reservoir and locate the by-pass oil.
The principal goal of this research was to detect the maximum change in seismic attributes (amplitude, acoustic impedance, travel time) that could occur as a result of oil production, water and gas injection in carbonate reservoirs by using time-lapse 4D seismic.
Yield Characteristics of Fractured Aquifers and their Relation to Lineaments in Precambrian Crystalline Rocks of Bharathapuzha River Basin, Kerala
Authors: Nandakumaran P. , Balakrishnan K. , Kunhambu V. 
Published: December 2016

Abstract:
Data collected from bore wells drilled by Central Ground Water Board in Bharathapuzha river basin in Kerala have been analyzed to understand the spatial distribution of yields in Precambrian crystalline rock aquifers and their possible relation to lineaments in the area. Bore wells show wide variation in yields in both charnockites and migmatites. Bore wells in the depth range of 50 to 100 m are most productive in the area and drilling of wells below 150 m may not be economical due to the dying out of fractures at depth. Bore well yields showed a decrease with increasing distances from lineaments in the area. Analysis of the yield data of bore wells with respect to the lineament orientations indicated that bore wells drilled along N-S and SE-NW lineaments are the most productive, whereas those located along NNE-SSW and ESE-WNW lineaments are the least productive. Yields of bore wells, in general, are found to be influenced by the ruptural deformations in the geologic past, with the high yielding wells lying mostly on the lineaments along the directions of compression.