bluuebunny/crossref_metadata_2025_split huggingface dataset:
Voxel‐based supervised machine learning of peripheral zone prostate cancer using noncontrast multiparametric MRI
Authors: Gholizadeh Neda , Simpson John , Ramadan Saadallah , Denham Jim , Lau Peter , Siddique Sabbir , Dowling Jason , Welsh James , Chalup Stephan , Greer Peter B. 
Published: August 2020

AbstractPurposeThe aim of this study was to develop and assess the performance of supervised machine learning technique to classify magnetic resonance imaging (MRI) voxels as cancerous or noncancerous using noncontrast multiparametric MRI (mp‐MRI), comprised of T2‐weighted imaging (T2WI), diffusion‐weighted imaging (DWI), and advanced diffusion tensor imaging (DTI) parameters.Materials and methodsIn this work, 191 radiomic features were extracted from mp‐MRI from prostate cancer patients. A comprehensive set of support vector machine (SVM) models for T2WI and mp‐MRI (T2WI + DWI, T2WI + DTI, and T2WI + DWI + DTI) were developed based on novel Bayesian parameters optimization method and validated using leave‐one‐patient‐out approach to eliminate any possible overfitting. The diagnostic performance of each model was evaluated using the area under the receiver operating characteristic curve (AUROC). The average sensitivity, specificity, and accuracy of the models were evaluated using the test data set and the corresponding binary maps generated. Finally, the SVM plus sigmoid function of the models with the highest performance were used to produce cancer probability maps.ResultsThe T2WI + DWI + DTI models using the optimal feature subset achieved the best performance in prostate cancer detection, with the average AUROC , sensitivity, specificity, and accuracy of 0.93 ± 0.03, 0.85 ± 0.05, 0.82 ± 0.07, and 0.83 ± 0.04, respectively. The average diagnostic performance of T2WI + DTI models was slightly higher than T2WI + DWI models (+3.52%) using the optimal radiomic features.ConclusionsCombination of noncontrast mp‐MRI (T2WI, DWI, and DTI) features with the framework of a supervised classification technique and Bayesian optimization method are able to differentiate cancer from noncancer voxels with high accuracy and without administration of contrast agent. The addition of cancer probability maps provides additional functionality for image interpretation, lesion heterogeneity evaluation, and treatment management.
Mechanical and Tribological Performances Enhanced by Self‐Assembled Structures
Authors: Xue Zhenjie , Li Xiao , Chen Xiangyu , Huang Chuanhui , Ye Haochen , Li Ailin , Wang Tie 
Published: August 2020

AbstractTaking inspiration from natural materials, composite materials can be reinforced by creating matrix architectures that can better accommodate and control internal stresses. Despite the recent success in the synthesis of artificial assemblies for local reinforcement through the introduction of oriented fibers and plates into host multilayered composites, there is a lack of fundamental understanding of the factors that determine mechanical properties. Moreover, designing building blocks and interfaces that facilitate higher resistance and energy dissipation is highly challenging. When the intrinsic material is fixed, the mechanical and tribological properties can be further adjusted. In this study, europium oxide nanosheets are arranged in interlocked‐junction superstructures that resist sliding at junction points, thereby enhancing the mechanical properties of the nanosheet assemblies compared to those of the conventional face‐to‐face superstructures formed by parallel nanosheets. Furthermore, the crystalline origin of building blocks is revealed by demonstrating that faulty crystal nanosheets adopting an amorphous structure are different from single‐crystal nanosheets, with the former exhibiting superior mechanical reinforcement and improved abrasive resistance.
Oilseed rape straw returning changes soil reducibility and affects the root and yield of rice in the rape‐rice rotation field at Sichuan Basin area of China
Authors: Wang Hongni , Yang Guotao , Wang Xuechun , Zhao Changkun , Muhammad Noor , Chen Yongjun , Hu Yungao 
Published: August 2020

AbstractTo elucidate the influence of rape straw returning on soil reducibility and to understand its effects on rice growth and yield in rape‐rice rotation system, 3 years field experiment with 8 treatments of straw incorporation carried out at Mianyang Sichuan Province of China. Results showed that the lowest RCEh value founded at 14–18 d after rice planting; With the increasing of rape straw incorporation, the amount of root (number, weight and length) and root bleeding intensity both increased significantly during 27–32 d after rice planting; 0–20 d are the fast decomposing period of rape straw in rice field. At 10–22 d after rice planting, there is negative correlation between rice root growth and soil reducibility and a negative correlation between rice root and straw incorporation. Oil seed rape straw returning into soil, either by mulching or by ploughing, make the soil more reducible with lower Eh and higher content of reducing material, Fe2+ and hinder the growth of rice root with lower amount (length, weight and number) and bleeding density during this period. Comparing with other straw returning methods, straw returning by ploughing method with the rape straw of 3.0 t/hm2 is more suitable in rice‐rape rotation farms where is convenient for mechanical operation.
Leukoencephalopathy in Al‐Raqad syndrome: Expanding the clinical and neuroimaging features caused by a biallelic novel missense variant in DCPS
Authors: Masoudi Maryam , Bereshneh Ali Hosseini , Rasoulinezhad Maryam , Ashrafi Mahmoud Reza , Garshasbi Masoud , Tavasoli Ali Reza 
Published: August 2020

AbstractAl‐Raqad syndrome (ARS) is a rare autosomal recessive congenital disorder, associated mainly with developmental delay, and intellectual disability. This syndrome is caused by mutations in DCPS, encoding scavenger mRNA decapping enzyme, which plays a role in the 3‐prime‐end mRNA decay pathway. Whole‐exome sequencing was performed on an offspring of a consanguineous family presenting with developmental delay, intellectual disability, growth retardation, mild craniofacial abnormalities, cerebral and cerebellar atrophy, and white matter diffuse hypomyelination pattern. A novel biallelic missense variant, c.918G>C p. (Glu306Asp), in the DCPS gene was identified which was confirmed by sanger sequencing and segregation analysis subsequently. Few cases of ARS have been described up to now, and this study represents a 7‐years‐old boy presenting with central and peripheral nervous system impaired myelination in addition to ocular and dental manifestation, therefore outstretch both neuroimaging and clinical findings of this ultra‐rare syndrome.
The Enzyme‐Free Release of Nucleotides from Phosphoramidates Depends Strongly on the Amino Acid
Authors: Jovanovic Dejana , Tremmel Peter , Pallan Pradeep S. , Egli Martin , Richert Clemens 
Published: August 2020

AbstractPhosphoramidates composed of an amino acid and a nucleotide analogue are critical metabolites of prodrugs, such as remdesivir. Hydrolysis of the phosphoramidate liberates the nucleotide, which can then be phosphorylated to become the pharmacologically active triphosphate. Enzymatic hydrolysis has been demonstrated, but a spontaneous chemical process may also occur. We measured the rate of enzyme‐free hydrolysis for 17 phosphoramidates of ribonucleotides with amino acids or related compounds at pH 7.5. Phosphoramidates of proline hydrolyzed fast, with a half‐life time as short as 2.4 h for Pro‐AMP in ethylimidazole‐containing buffer at 37 °C; 45‐fold faster than Ala‐AMP and 120‐fold faster than Phe‐AMP. Crystal structures of Gly‐AMP, Pro‐AMP, βPro‐AMP and Phe‐AMP bound to RNase A as crystallization chaperone showed how well the carboxylate is poised to attack the phosphoramidate, helping to explain this reactivity. Our results are significant for the design of new antiviral prodrugs.
Construction of P‐Chiral Alkenylphosphine Oxides through Highly Chemo‐, Regio‐, and Enantioselective Hydrophosphinylation of Alkynes
Authors: Dai Qiang , Liu Lu , Qian Yanyan , Li Wenbo , Zhang Junliang 
Published: August 2020

AbstractAlkenylphosphine oxides have a wide spectrum of practical applications. However, chemo‐, regio‐, and enantiocontrolled construction of this structural motif still constitutes a significant synthetic challenge. Here we show that these compounds can be efficiently accessed by using a palladium/Xiao‐Phos catalytic system, which leads to the highly regioselective formation of the anti‐Markovnikov adducts through addition of a secondary phosphine oxide to an alkyne. Diverse (hetero)aryl and alkyl alkynes, as well as both terminal and internal alkynes can be employed as substrates. The kinetic resolution process makes it possible to produce alkenylphosphine oxide and recovered secondary phosphine oxides with high ee values. Further transformations of these two P‐chiral scaffolds confirm the high practicability and application prospect of our synthetic strategies. Initial mechanistic studies strongly suggested that hydropalladation is likely responsible for the conversion process.
Photocatalysis Enhanced by External Fields
Authors: Hu Cheng , Tu Shuchen , Tian Na , Ma Tianyi , Zhang Yihe , Huang Hongwei 
Published: August 2020

AbstractThe efficient conversion of solar energy by means of photocatalysis shows huge potential to relieve the ongoing energy crisis and increasing environmental pollution. However, unsatisfactory conversion efficiency still hinders its practical application. The introduction of external fields can remarkably enhance the photocatalytic performance of semiconductors from the inside out. This review focuses on recent advances in the application of diverse external fields, including microwaves, mechanical stress, temperature gradient, electric field, magnetic field, and coupled fields, to boost photocatalytic reactions, for applications in, for example, contaminant degradation, water splitting, CO2 reduction, and bacterial inactivation. The relevant reinforcement mechanisms of photoabsorption, the transport and separation of photoinduced charges, and adsorption of reagents by the external fields are highlighted. Finally, the challenges and outlook for the development of external‐field‐enhanced photocatalysis are presented.
Stereospecific Reactions Leading to Allylboronic Esters Within Acyclic Systems Bearing Distant Stereocenters
Authors: Pierrot David , Marek Ilan 
Published: August 2020

AbstractThe preparation of acyclic molecules featuring congested stereocenters in a 1,4‐relationship in only three catalytic steps from commercially available building blocks is reported. This approach involves a diastereoselective diboration of alkenyl cyclopropyl methanol derivatives followed by a regioselective exergonic ring fragmentation. The starting materials can be prepared enantiomerically enriched and all substituents can be interconverted, therefore, this strategy allows a large variety of diversely functionalized allylboronic esters possessing distant tetrasubstituted stereocenters with high diastereoselectivity.
para‐Selective Arylation of Arenes: A Direct Route to Biaryls by Norbornene Relay Palladation
Authors: Dutta Uttam , Porey Sandip , Pimparkar Sandeep , Mandal Astam , Grover Jagrit , Koodan Adithyaraj , Maiti Debabrata 
Published: August 2020

AbstractBiaryl compounds are extremely important structural motifs in natural products, biologically active components and pharmaceuticals. Selective synthesis of biaryls by distinguishing the subtle reactivity difference of distal arene C−H bonds are significantly challenging. Herein, we describepara‐selective C−H arylation, which is acheived by a unique combination of ameta‐directing group and norbornene as a transient mediator. Upon directmeta‐C−H palladation, one‐bond relay palladation occurs in presence of norbornene and subsequentlypara‐C−H arylation is achieved for sulfonates, phosphonates and phenols bearing 2,6‐disubstitution patterns. The protocol is amenable to electron‐deficient aryl iodides. Multisubstituted arenes and phenols are obtained by postsynthetic modification of the products. The protocol allows the synthesis of hexa‐substituted benzene by sequential selective distal C−H functionalization.
Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors
Authors: Wang Lei , Marciello Marzia , Estévez‐Gay Miquel , Soto Rodriguez Paul E. D. , Luengo Morato Yurena , Iglesias‐Fernández Javier , Huang Xin , Osuna Sílvia , Filice Marco , Sánchez Samuel 
Published: August 2020

AbstractEnzyme‐powered micro/nanomotors have myriads of potential applications in various areas. To efficiently reach those applications, it is necessary and critical to understand the fundamental aspects affecting the motion dynamics. Herein, we explored the impact of enzyme orientation on the performance of lipase‐powered nanomotors by tuning the lipase immobilization strategies. The influence of the lipase orientation and lid conformation on substrate binding and catalysis was analyzed using molecular dynamics simulations. Besides, the motion performance indicates that the hydrophobic binding (via OTES) represents the best orienting strategy, providing 48.4 % and 95.4 % increase in diffusion coefficient compared to hydrophilic binding (via APTES) and Brownian motion (no fuel), respectively (with C[triacetin] of 100 mm). This work provides vital evidence for the importance of immobilization strategy and corresponding enzyme orientation for the catalytic activity and in turn, the motion performance of nanomotors, and is thus helpful to future applications.
Enabling Racemization of Axially Chiral Subphthalocyanine‐Tetracyanobutadiene‐Aniline Enantiomers by Triplet State Photogeneration
Authors: Lavarda Giulia , Bhattacharjee Nicholus , Brancato Giuseppe , Torres Tomás , Bottari Giovanni 
Published: August 2020

AbstractIn recent years, several tetracyanobuta‐1,3‐diene (TCBD) conjugates have been prepared by linking the tetracyano unit to various electroactive moieties. These push–pull conjugates, besides showing interesting physicochemical properties, are axially chiral, a feature arising from the restricted rotation around the central bond of the butadiene. Yet, only in a few cases, separation and isolation of the enantiomers have been successfully achieved, owing to the configurational lability of the corresponding enantiopure species. Herein, we report the first example of photo‐ and electroactive TCBD‐based derivatives showing unprecedented configurational stability and a peculiar light‐triggered enantiomer conversion mechanism enabled by triple‐state photogeneration. These systems represent a nice addition to the fast‐increasing arsenal of artificial, light‐controllable molecular switches.
Preparation of small particle diameter thermally expandable microspheres under atmospheric pressure for potential utilization in wood
Authors: Yi Qirui , Li Jingyu , Zhang Runhua , Ma Erni , Liu Ru 
Published: August 2020

AbstractSmall particle diameter thermally expandable microspheres (TEMs) were obtained for potential utilization in wood, with special attention on their particle diameters and expansion properties. The revolving speed of homogenization (RS) of 800 ~ 3000 r min−1was applied in suspension polymerization under atmospheric pressure to prepare TEMs, withn‐hexane as core material and the copolymer of acrylonitrile, methyl acrylate, and vinyl acetate as shell. (a) The effect of the RS on the particle diameters of TEMs presented a negative correlation at low RS and remained stable at high RS, (b) When the RS was 1900 ~ 2100 r min−1, the optimized TEMs with average particle diameters of 3.82 ~ 4.06 μm were prepared, possessing expansion ratios of 3.4 ~ 4.3 and an expansion temperature of 112°C, (c)The optimized TEMs had core‐shell structure and high encapsulated content of alkane, and (d) The TEMs with small particle diameters could be impregnated into wood and expand successfully in wood cell lumens.
New nanodrug design for cancer therapy: Its synthesis, formulation, in vitro and in silico evaluations
Authors: Budama‐Kilinc Yasemin , Kecel‐Gunduz Serda , Ozdemir Burak , Bicak Bilge , Akman Gizem , Arvas Busra , Aydogan Feray , Yolacan Cigdem 
Published: August 2020

AbstractThe aim of this study was to develop a novel nanosize drug candidate for cancer therapy. For this purpose, (S)‐methyl 2‐[(7‐hydroxy‐2‐oxo‐4‐phenyl‐2H‐chromen‐8‐yl)methyleneamino]‐3‐(1H‐indol‐3‐yl)propanoate (ND3) was synthesized by the condensation reaction of 8‐formyl‐7‐hydroxy‐4‐phenylcoumarin with l‐tryptophan methyl ester. Its controlled release formulation was prepared and characterized by different spectroscopic and imaging methods. The cytotoxic effects of ND3 and its controlled release formulation were evaluated against MCF‐7 and A549 cancer cell lines, and it was found that both of them have a toxic effect on cancer cells. For drug design and process development, the molecular docking analysis technique helps to clarify the effects of some DNA‐targeted anticancer drugs to determine the interaction mechanisms of these drugs on DNA in a shorter time and at a lower cost. By using the molecular docking analysis and DNA binding assays, the interaction between the synthesized compound and DNA was elucidated and non‐binding interactions were also determined. To predict the pharmacokinetics, and thereby accelerate drug discovery, the absorption, distribution, metabolism, excretion and toxicity values of the synthesized compound were determined by in silico methods.
Improvement of Signs and Symptoms of Nonradiographic Axial Spondyloarthritis in Patients Treated With Secukinumab: Primary Results of a Randomized, Placebo‐Controlled Phase III Study
Authors: Deodhar Atul , Blanco Ricardo , Dokoupilová Eva , Hall Stephen , Kameda Hideto , Kivitz Alan J. , Poddubnyy Denis , van de Sande Marleen , Wiksten Anna S. , Porter Brian O. , Richards Hanno B. , Haemmerle Sibylle , Braun Jürgen 
Published: August 2020

ObjectiveTo report the primary (1‐year) results from PREVENT, the first phase III study evaluating secukinumab in patients with active nonradiographic axial spondyloarthritis (SpA).MethodsA total of 555 patients were randomized (1:1:1) to receive subcutaneous secukinumab 150 mg with a loading dose (loading dose [LD] group), secukinumab 150 mg without a loading dose (non–loading dose [NL] group), or placebo weekly and then every 4 weeks starting at week 4. The NL group received placebo at weeks 1, 2, and 3 to maintain blinding. Switch to open‐label secukinumab or standard of care was permitted after week 20. The study had 2 independent analysis plans, per European Union and non‐US (plan A; week 16) and US (plan B; week 52) regulatory requirements. The primary end point was 40% improvement in disease activity according to the Assessment of SpondyloArthritis international Society (ASAS40) criteria at week 16 (in the LD group) and at week 52 (in the NL group) in tumor necrosis factor inhibitor (TNFi)–naive patients. Safety analyses included all patients who received ≥1 dose of study treatment.ResultsOverall, 481 patients completed 52 weeks of treatment, including 84.3% (156 of 185) in the LD group, 89.7% (165 of 184) in the NL group, and 86.0% (160 of 186) in the placebo group. The proportion of patients who switched to open‐label or standard of care between weeks 20 and 48 was 50.8% in the LD group, 47.3% in the NL group, and 64.0% in the placebo group. Both primary and all secondary end points were met at week 16. The proportion of TNFi‐naive patients who met ASAS40 was significantly higher for LD at week 16 (41.5%) and NL at week 52 (39.8%) versus placebo (29.2% at week 16 and 19.9% at week 52; both P < 0.05). No new safety findings were reported.ConclusionOur findings indicate that secukinumab 150 mg provides significant and sustained improvement in signs and symptoms of nonradiographic axial SpA through 52 weeks. Safety was consistent with previous reports.
Identification of a xylose‐inducible promoter and its application for improving vitamin B12 production in Sinorhizobium meliloti
Authors: Liu Zhenquan , Dong Huina , Wu Xiangying , Fang Huan , Cong Lina , Zhu Beiwei , Zhang Dawei 
Published: August 2020

AbstractSinorhizobium meliloti 320 is a vitamin B12 (VB12) high‐producing strain that has been isolated and identified in our previous study. Because the regulatory toolbox for S. meliloti is limited, we searched for new genetic components and identified the two xylose‐inducible promoters PA and PB based on a promoter‐probe vector with a green fluorescent protein (GFP) as reporter. Compared with the ParaA promoter from S. meliloti, both promoters exhibited higher induced expression and lower basal expression. Subsequently, the influence of glucose or sucrose on the expression of GFP driven by these three promoters was assayed. Glucose repressed all three promoters, and the expression of ParaA was the lowest in the presence of glucose. Although sucrose repressed the expression of PA by 35% and improved the expression of ParaA by 16%, the expression level of PA was the highest and was 13% higher than that of ParaA. Lastly, we overexpressed the hemA gene in the C4 pathway using the PA promoter in S. meliloti 320, and the VB12 production of the engineered strain increased by 11%. The VB12 production was further increased by 11% by adding 0.1% sodium succinate to the culture medium.
Design of a Fe4S4 cluster into the core of a de novo four‐helix bundle
Authors: Mancini Joshua A. , Pike Douglas H. , Tyryshkin Alexei M. , Haramaty Liti , Wang Michael S. , Poudel Saroj , Hecht Michael , Nanda Vikas 
Published: August 2020

AbstractWe explore the capacity of the de novo protein, S824, to incorporate a multinuclear iron–sulfur cluster within the core of a single‐chain four‐helix bundle. This topology has a high intrinsic designability because sequences are constrained largely by the pattern of hydrophobic and hydrophilic amino acids, thereby allowing for the extensive substitution of individual side chains. Libraries of novel proteins based on these constraints have surprising functional potential and have been shown to complement the deletion of essential genes in E. coli. Our structure‐based design of four first‐shell cysteine ligands, one per helix, in S824 resulted in successful incorporation of a cubane Fe4S4 cluster into the protein core. A number of challenges were encountered during the design and characterization process, including nonspecific metal‐induced aggregation and the presence of competing metal‐cluster stoichiometries. The introduction of buried iron–sulfur clusters into the helical bundle is an initial step toward converting libraries of designed structures into functional de novo proteins with catalytic or electron‐transfer functionalities.
Understanding the Gap between Academic Research and Industrial Requirements in Rechargeable Zinc‐Ion Batteries
Authors: Li Yingbo , Liu Bin , Ding Jia , Han Xiaopeng , Deng Yida , Wu Tianpin , Amine Khalil , Hu Wenbin , Zhong Cheng , Lu Jun 
Published: August 2020

AbstractRechargeable Zn‐ion batteries (RZIBs) are considered to be promising energy storage systems for large‐scale applications owing to their relatively high energy densities and inherently low costs, environmental benignity, as well as safety. With increasing interest and effort being devoted to this field, RZIBs are being tremendously advanced and are very likely to be commercialized in the near future. However, some challenges remain that need to be addressed. Moreover, reported results are quite often overstated through artificial exaggeration and cannot be translated to industrial applications as they were obtained under ideal testing conditions. Therefore, in this perspective, we discuss key parameters that need to be carefully considered when translating laboratory‐developed RZIBs into commercial reality. We also present a critical mini‐review on RZIBs and devote effort to issues that are overlooked in academic research. We believe that this perspective provides new or seldom‐discussed insight for future work and bridges the gap between academia and industry.