bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of DNA‐Alkylating Pyrrole‐Imidazole Polyamides for Cancer Treatment
Authors: Maeda Rina , Bando Toshikazu , Sugiyama Hiroshi 
Published: January 2021

AbstractPyrrole‐imidazole (PI) polyamides, which target specific DNA sequences, have been studied as a class of DNA minor‐groove‐binding molecules. To investigate the potential of compounds for cancer treatment, PI polyamides were conjugated with DNA‐alkylating agents, such as seco‐CBI and chlorambucil. DNA‐alkylating PI polyamides have attracted attention because of their sequence‐specific alkylating activities, which contribute to reducing the severe side effects of current DNA‐damaging drugs. Many of these types of conjugates have been developed as new candidates for anticancer drugs. Herein, we review recent progress into research on DNA‐alkylating PI polyamides and their sequence‐specific action on targets associated with cancer development.
Activation, Structure, Biosynthesis and Bioactivity of Glidobactin‐like Proteasome Inhibitors from Photorhabdus laumondii
Authors: Zhao Lei , Le Chapelain Camille , Brachmann Alexander O. , Kaiser Marcel , Groll Michael , Bode Helge B. 
Published: January 2021

AbstractThe glidobactin‐like natural products (GLNPs) glidobactin A and cepafungin I have been reported to be potent proteasome inhibitors and are regarded as promising candidates for anticancer drug development. Their biosynthetic gene cluster (BGC) plu1881–1877 is present in entomopathogenic Photorhabdus laumondii but silent under standard laboratory conditions. Here we show the largest subset of GLNPs, which are produced and identified after activation of the silent BGC in the native host and following heterologous expression of the BGC in Escherichia coli. Their chemical diversity results from a relaxed substrate specificity and flexible product release in the assembly line of GLNPs. Crystal structure analysis of the yeast proteasome in complex with new GLNPs suggests that the degree of unsaturation and the length of the aliphatic tail are critical for their bioactivity. The results in this study provide the basis to engineer the BGC for the generation of new GLNPs and to optimize these natural products resulting in potential drugs for cancer therapy.
Clinical efficacy of dupilumab in the treatment of severe chronic rhinosinusitis: The first case outside of a clinical trial
Authors: Trimarchi Matteo , Indelicato Pietro , Vinciguerra Alessandro , Bussi Mario 
Published: January 2021

AbstractTreatment options for severe CRSwNP are limited. Dupilumab is a safe, well‐tolerated, and effective alternative in patients with poor control of symptoms, corticosteroid‐dependent disease, and high rates of recurrence of nasal polyps after surgery.
Hierarchical Carbon Nanocages Embedding High‐loading Sulfur for Catalyzing Oxygen Reduction Reactions
Authors: She Yiyi , Wang An , Liu Jin , Zhou Jinsong , Li Li , Wang Hongkang , Leung Michael K. H. 
Published: January 2021

AbstractThe carbon‐based nanomaterials have attracted intensive interests as promising metal‐free electrocatalysts to reduce or even eliminate the use of precious‐metal catalysts on oxygen reduction reactions (ORR). In this regard, we developed 3D hollow carbon nanocages confining high‐loading sulfur fabricated by chemical vapor deposition (CVD) method employing self‐sacrificial templates (basic magnesium carbonate). Under different fabrication temperatures, the as‐designed samples obtained different morphologies, compositions and structural properties. With the largest specific surface area (1306 m2 g−1), highest heteroatom doping content (6.04 at.% of S) and well‐balanced pore distribution, the electrocatalysts synthesized under 800 °C could catalyze the ORR process through the ideally efficient four‐electron transfer pathway. The remarkable catalytic selectivity and stability of the optimal material in alkaline electrolyte resulted from the synergistic effects of structural and chemical characteristics. Moreover, primary Zn‐air batteries built with the sulfur loaded carbon nanocage air electrodes revealed high open‐circuit voltage (1.42 V) and good stability in comparison with the counterpart using commercial Pt/C catalyst. These findings provide a new avenue for designing the metal‐free electrocatalysts for various renewable energy storage and conversion technologies.
Optimized the Carrier Transport Path and Separation Efficiency of 2D/2D Heterojunction in Photoelectrochemical Water Splitting
Authors: Qian Hongxia , Liu Zhifeng , Zhang Bo , Li Junwei , Ya Jing 
Published: January 2021

AbstractIt is a promising strategy that the photoelectrode with high charge transfer rate and separation efficiency is designed in the photoelectrochemical (PEC) water splitting. Herein, the nanoflakes/nanoflakes (2D/2D) MoS2/ZnIn2S4 heterojunction is synthesized by two‐step hydrothermal methods. The carrier transport path in heterojunction is optimized through the Schottky contact calculated by density functional theory (DFT) and large specific surface area between 2D nanoflakes MoS2 and ZnIn2S4. Besides, the bimetallic oxyhydroxide NiFeOOH can be used as co‐catalyst to improve the separation of carriers. The results exhibit that MoS2/ZnIn2S4/NiFeOOH photoelectrode with dramatically enhanced photocurrent density of 0.74 mA/cm2 at 1.23 V versus the reversible hydrogen electrode (VRHE), which is 2.6 and 5.7 times higher than the bare MoS2 and ZnIn2S4, respectively. And it has the largest charge separation efficiency (ηbulk) (22.8 %) and charge transfer efficiency (ηsurface) (64.6 %) in the as‐prepared samples. This work provides a strategy for design of the photoelectrode with excellent charge transfer efficiency and separation efficiency in PEC water splitting.
Highly Dispersed Ruthenium Nanoparticles on Y2O3 as Superior Catalyst for Ammonia Decomposition
Authors: Feng Ji , Liu Lin , Ju Xiaohua , Wang Jiemin , Zhang Xilun , He Teng , Chen Ping 
Published: January 2021

AbstractDesign of highly active and stable catalysts for ammonia decomposition to produce COx‐free hydrogen is an urgent task for the utilization of NH3 as H2 carrier. Herein, Yttrium oxide (Y2O3) has been demonstrated to be capable of dispersing and stabilizing Ru nanoparticles as a functional support. Highly dispersed Ru nanoparticles on Y2O3 (Ru/Y2O3) was prepared and investigated as catalyst for NH3 decomposition. Under a relatively high weight gas hourly space velocity (30000 mL gcat−1 h−1), the Ru/Y2O3 with Ru content of 5 wt. % can catalyze NH3 decomposition with excellent catalytic activity and can achieve nearly complete NH3 conversion at 475 °C, superior to many typical oxides supported Ru catalysts. The Ru/Y2O3 catalyst is also highly stable for NH3 decomposition, and the activity can be well maintained in a period of 100 hours. Characterization results reveal that the superior catalytic performance of Ru/Y2O3 for NH3 decomposition reaction may originate from the high dispersion of Ru nanoparticles as well as their strong interaction with Y2O3 support. This work offers opportunity to achieve new kind of active and stable oxide supported Ru catalysts for NH3 decomposition reaction.
Tunnel‐Type Sodium Manganese Oxide Cathodes for Sodium‐Ion Batteries
Authors: Chae Munseok S. , Elias Yuval , Aurbach Doron 
Published: January 2021

AbstractTunnel‐type sodium manganese oxide is attracting attention as a cheap and earth‐abundant cathode material for sodium‐ion batteries, offering more stable cycling performance than other layered materials due to its special structural ordering. Developments and applications in aqueous and nonaqueous electrolyte solutions are reviewed, and problems and possible solutions are discussed in detail.
A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins
Authors: Phan Kim , De Meester Steven , Raes Katleen , De Clerck Karen , Van Speybroeck Veronique 
Published: January 2021

AbstractAnthocyanins and pyranoanthocyanins are flavonoids that are present in various food products (e.g., fruit, vegetables, wine, etc.). The large chemical diversity amongst these molecules leads to compound‐specific properties such as color and stability towards external conditions. These properties are also attractive for food and non‐food applications. The photophysical experimental characterization is not easy as this generally demands advanced analytical techniques along with optimized separation procedures. Molecular modeling can provide insights into the fundamental understanding of the photophysical properties of these compounds in a uniform way for a broad set of compounds. However, the current literature is quite fragmented on this topic. Herein, a large set of 140 naturally derived anthocyanins was evaluated in a systematic way with three functionals (B3LYP, PBE0, and CAM‐B3LYP). The accuracy of these functionals was determined with experimental literatureλmax,visvalues. In addition toλmax,visvalues, time‐dependent (TD)‐DFT calculations also provided oscillator strengths, molar absorption coefficients, and orbital energies, which define whether specific natural anthocyanin‐based compounds can be deployed in food and non‐food applications such as food additives/colorants, textile dyeing, analytical standards, and dye‐sensitized solar cells (DSSCs).
f‐Block Phospholyl and Arsolyl Chemistry
Authors: Mills David P. , Evans Peter 
Published: January 2021

AbstractThe f‐block chemistry of phospholyl and arsolyl ligands, heavier p‐block analogues of substituted cyclopentadienyls (CpR, C5R5) where one or more CR groups are replaced by P or As atoms, is less developed than for lighter isoelectronic C5R5 rings. Heterocyclopentadienyl complexes can exhibit properties that complement and contrast with CpR chemistry. Given that there has been renewed interest in phospholyl and arsolyl f‐block chemistry in the last two decades, coinciding with a renaissance in f‐block solution chemistry, a review of this field is timely. Here, the syntheses of all structurally characterised examples of lanthanide and actinide phospholyl and arsolyl complexes to date are covered, including benzannulated derivatives, and together with group 3 complexes for completeness. The physicochemical properties of these complexes are reviewed, with the intention of motivating further research in this field.
Molecular Solar Thermal Batteries through Combination of Magnetic Nanoparticle Catalysts and Tailored Norbornadiene Photoswitches
Authors: Lorenz Patrick , Luchs Tobias , Hirsch Andreas 
Published: January 2021

AbstractCobalt catalysts are immobilized on the surface of iron oxide nanoparticles for the preparation of highly active quasi‐homogeneous catalysts toward an efficient release of photochemically stored energy in norbornadiene‐based photoswitches. The facile separation of the iron oxide nanoparticles through exploitation of the intrinsic magnetic properties of this material enables efficient cyclization of energy storage and release. Through the transition from cobalt (II) salphen to cobalt porphyrins, a 22.6‐fold increase in the catalytic efficiency of the QC‐NBD back‐conversion is achieved, with an initial TOF of up to 3.64 s−1 and excellent TON of over 3305. In addition, a series of novel “push–pull” functionalized norbornadiene derivatives is prepared, featuring excellent absorption properties with maxima up to 366 nm, quantum yields around 70 %, high energy storage capacities of up to 98.0 kJ mol−1, and outstanding thermal stability with t1/2 (25 °C) over 100 days. Finally, the energy storage potential of these molecular solar thermal (MOST) systems is harnessed in a heat release experiment. This demonstrates the potential of norbornadiene‐based photoswitches in combination with efficient magnetic catalysts for the generation of environmentally benign process heat.
Initial treatment of patients with thyroid cancer: Outcomes and factors associated with care at academic versus nonacademic cancer centers
Authors: Alhumaidi Hebah , Manochakian Rami , Cochuyt Jordan , Chindris Ana , Hodge David , Abdulazeez Mays F. , David Shishir , Biswas Suman , Aggarwal Chander Shekher , Smallridge Robert C. , Ailawadhi Sikander 
Published: January 2021

BackgroundFactors associated with receiving initial care for thyroid cancer (TC) at academic centers (ACs) versus nonacademic centers (NACs) and their impact on patient outcomes have not been reported.MethodsThe National Cancer Database with TC cases from 2004 to 2013 was evaluated for association of type of center for initial care with socioeconomic factors and disease and treatment characteristics, as well as overall survival (OS; all‐cause mortality).ResultsThe patients with TC (n = 200,824) included were predominantly women (74%), non‐Hispanic Whites (85%), and from metro areas (84%). Sixty percent received initial care at a NAC. There were no significant differences between treatment groups by age or gender. Among those treated at an AC, a higher proportion belonged to racial/ethnic minorities (16.5%) versus at a NAC (11.6%). Hormone therapy was used more in an AC versus a NAC (60% vs 47%). Patients with all TC pathologies combined had a lower likelihood of death when they received initial care at an AC (hazard ratio [HR], 0.948; P = .0006). Among individual pathologic subtypes, a lower likelihood of death was noted when initial care was received at an AC for follicular (HR, 0.828, P = .0010) and Hurthle cell cancers (HR, 792; P = .0008), as well as stage II papillary thyroid cancer (HR, 0.828; P = .0026), but not for other histopathologic subtypes.ConclusionsInitial care at an AC was associated with lower likelihood of death for patients with TC, especially for those with follicular or Hurthle cell subtypes. Optimal resource use with consideration of patients' socioeconomic and demographic factors is imperative to ensure the most appropriate management of patients with TC in various treatment settings.
Phase 2 study of lenalidomide maintenance for patients with high‐risk acute myeloid leukemia in remission
Authors: Abou Dalle Iman , Kantarjian Hagop M. , Ravandi Farhad , Daver Naval , Wang Xuemei , Jabbour Elias , Estrov Zeev , DiNardo Courtney D. , Pemmaraju Naveen , Ferrajoli Alessandra , Jain Nitin , Wang Sa A. , Jammal Nadya , Borthakur Gautam , Naqvi Kiran , Pelletier Sarah , Pierce Sherry , Andreeff Michael , Garcia‐Manero Guillermo , Cortes Jorge E. , Kadia Tapan M. 
Published: January 2021

BackgroundNew drug combinations have led to significant improvements in remission rates for patients with acute myeloid leukemia (AML). However, many patients with high‐risk AML who respond to their initial treatment and are not candidates for allogeneic stem cell transplantation (ASCT) will eventually relapse with poor outcomes.MethodsIn this phase 2 trial, the efficacy of lenalidomide maintenance was evaluated in patients with high‐risk AML who had achieved their first or second remission after induction chemotherapy and at least 1 consolidation cycle and who were not candidates for immediate ASCT. Lenalidomide was given orally at 10 to 20 mg daily on days 1 to 28 of a 28‐day cycle for up to 24 cycles.ResultsA total of 28 patients were enrolled in this study with a median age of 61 years (range, 24‐87 years). The median number of cycles was 8 (range, 1‐24 cycles). Ten patients (36%) completed 24 months of maintenance treatment. With a median follow‐up of 22.5 months (range, 2.6‐55 months), 12 patients (43%) relapsed after a median of 3 months (range, 0.7‐23 months). The median duration of remission for all patients was 18.7 months (range, 0.7‐55.1 months). The 2‐year overall survival and relapse‐free survival rates from the time of enrollment were 63% and 50%, respectively. Overall, lenalidomide was well tolerated; serious adverse events of grade 3 or 4, including rash (n = 5), thrombocytopenia (n = 4), neutropenia (n = 4), and fatigue (n = 2), were observed in 13 patients (46%).ConclusionsLenalidomide is a safe and feasible maintenance strategy in patients with high‐risk AML who are not candidates for ASCT, and it has beneficial effects for patients with negative measurable residual disease.
On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study
Authors: Brandão W. H. S. , Aguiar A. L. , Ribeiro L. A. , Galvão D. S. , De Sousa J. M. 
Published: January 2021

AbstractCarbon‐based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5‐8‐5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities (
and
) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi‐linear behavior followed by an abrupt drop of stress values. Interestingly, armchair‐like PopNTs (
) can stand a higher strain load before fracturing when contrasted to the zigzag‐like ones (
). Moreover, it was obtained that Young's modulus (YMod) (750–900 GPa) and ultimate strength (σUS) (120–150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. YMod values obtained for PopNTs are not significantly temperature‐dependent. While the σUS values for the
showed a quasi‐linear dependence with the temperature, the
exhibited no clear trends.
Magnetohydrodynamic Interface‐Rearranged Lithium Ions Distribution for Uniform Lithium Deposition and Stable Lithium Metal Anode
Authors: Ma Mingming , Dai Chaoqi , Luo Kailin , Li Shun , Chen Jiahe , Li Zhendong , Ren Xiaodi , Wang Deyu , He Haiyong , Dai Mingzhi , Peng Zhe 
Published: January 2021

AbstractUneven lithium (Li) electrodeposition hinders the wide application of high‐energy‐density Li metal batteries (LMBs). Current efforts mainly focus on the side‐reaction suppression between Li and electrolyte, neglecting the determinant factor of mass transport in affecting Li deposition. Herein, guided Li+ mass transport under the action of a local electric field near magnetic nanoparticles or structures at the Li metal interface, known as the magnetohydrodynamic (MHD) effect, are proposed to promote uniform Li deposition. The modified Li+ trajectories are revealed by COMSOL Multiphysics simulations, and verified by the compact and disc‐like Li depositions on a model Fe3O4 substrate. Furthermore, a patterned mesh with the magnetic Fe−Cr2O3 core‐shell skeleton is used as a facile and efficient protective structure for Li metal anodes, enabling Li metal batteries to achieve a Coulombic efficiency of 99.5 % over 300 cycles at a high cathode loading of 5.0 mAh cm−2. The Li protection strategy based on the MHD interface design might open a new opportunity to develop high‐energy‐density LMBs.
Avoiding Tacrolimus Underexposure and Overexposure with a Dosing Algorithm for Renal Transplant Recipients: A Single Arm Prospective Intervention Trial
Authors: Francke Marith I. , Andrews Louise M. , Le Hoang Lan , van de Wetering Jacqueline , Clahsen‐van Groningen Marian C. , van Gelder Teun , van Schaik Ron H. N. , van der Holt Bronno , de Winter Brenda C. M. , Hesselink Dennis A. 
Published: January 2021

Bodyweight‐based tacrolimus dosing followed by therapeutic drug monitoring is standard clinical care after renal transplantation. However, after transplantation, a meager 38% of patients are on target at first steady‐state and it can take up to 3 weeks to reach the target tacrolimus predose concentration (C0). Tacrolimus underexposure and overexposure is associated with an increased risk of rejection and drug‐related toxicity, respectively. To minimize subtherapeutic and supratherapeutic tacrolimus exposure in the immediate post‐transplant phase, a previously developed dosing algorithm to predict an individual’s tacrolimus starting dose was tested prospectively. In this single‐arm, prospective, therapeutic intervention trial, 60 de novo kidney transplant recipients received a tacrolimus starting dose based on a dosing algorithm instead of a standard, bodyweight‐based dose. The algorithm included cytochrome P450 (CYP)3A4 and CYP3A5 genotype, body surface area, and age as covariates. The target tacrolimus C0, measured for the first time at day 3, was 7.5–12.5 ng/mL. Between February 23, 2019, and July 7, 2020, 60 patients were included. One patient was excluded because of a protocol violation. On day 3 post‐transplantation, 34 of 59 patients (58%, 90% CI 47–68%) had a tacrolimus C0 within the therapeutic range. Markedly subtherapeutic (< 5.0 ng/mL) and supratherapeutic (> 20 ng/mL) tacrolimus concentrations were observed in 7% and 3% of the patients, respectively. Biopsy‐proven acute rejection occurred in three patients (5%). In conclusion, algorithm‐based tacrolimus dosing leads to the achievement of the tacrolimus target C0 in as many as 58% of the patients on day 3 after kidney transplantation.
Validation of a novel method for canine eruption assessment in unilateral cleft lip and palate patients
Authors: Alqahtani Khalid , Shaheen Eman , Shujaat Sohaib , EzEldeen Mostafa , Dormaar Titiaan , de Llano‐Pérula Maria Cadenas , Politis Constantinus , Jacobs Reinhilde 
Published: January 2021

AbstractObjectiveThe aim of this study was to propose and validate a three‐dimensional (3D) methodology for the assessment of canine eruption in patients born with unilateral cleft lip and palate (UCLP) following secondary alveolar bone graft (SABG).Methods and MaterialsA total of 10 patients (four females, six males; mean age: 8.8 years) with UCLP who underwent SABG were recruited. Pre‐ and 6‐month post‐operative cone‐beam computed tomography (CBCT) was acquired for all patients. Post‐operative data was registered onto pre‐operative data utilizing voxel‐based registration. Following superimposition, a segmentation process was applied to segment maxillary canine on both cleft and non‐cleft side. Thereafter, translational and rotational changes in canine position were assessed for both cleft and non‐cleft side by two observers.ResultsThe intra‐class correlation coefficient (ICC) indicated excellent reliability (≥0.90) with inter and intra‐observer error of less than 0.05 mm. The overall ICC was found to be high for assessing both translational and rotational changes. The mean absolute inter‐ and intra‐observer difference for translational and rotational changes was found to be less than 1 mm and 3°.ConclusionThe present method was found to be reliable proving to be clinically applicable for assessing maxillary canine eruption changes in both cleft and non‐cleft bone.