bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Long‐Cycling Aqueous Zinc‐Ion Pouch Cell: NASICON‐Type Material and Surface Modification
Authors: Zhang Xianghua , Chen Haoliang , Liu Weiling , Xiao Ni , Zhang Qi , Rui Xianhong , Huang Shaoming 
Published: March 2020

AbstractAqueous zinc‐ion batteries (ZIBs) have become the highest potential energy storage system for large‐scale applications owing to the high specific capacity, good safety and low cost. In this work, a NASICON‐type Na3V2(PO4)3 cathode modified by a uniform carbon layer (NVP/C) has been synthesized via a facile solid‐state method and exhibited significantly improved electrochemical performance when working in an aqueous ZIB. Specifically, the NVP/C cathode shows an excellent rate capacity (e. g., 48 mAh g−1 at 1.0 A g−1). Good cycle stability is also achieved (e. g., showing a capacity retention of 88% after 2000 cycles at 1.0 A g−1). Furthermore, the Zn2+ (de)intercalation mechanism in the NVP cathode has been determined by various ex‐situ techniques. In addition, a Zn||NVP/C pouch cell has been assembled, delivering a high capacity of 89 mAhg−1 at 0.2 A g−1 and exhibiting a superior long cycling stability.
Preparation of Hierarchical Cube‐on‐plate Metal Phosphides as Bifunctional Electrocatalysts for Overall Water Splitting
Authors: Ma Jizhen , Wang Yueqing , Pan Wei , Zhang Jintao 
Published: March 2020

AbstractTo rationally design efficient and cost‐effective electrocatalysts, a simple but efficient strategy has been developed to directly anchor prussian blue analogue (PBA) nanocubes on cobalt hydroxide nanoplates (PBA@Co(OH)2) via the in‐situ interfacial precipitation process. Subsequently, the thermal treatment in the presence of sodium hydrogen phosphite enabled the successful transition into metal phosphides with the hierarchical cube‐on‐plate structure. When used as electrocatalytsts, the obtained bimetal phosphides exhibited good bifunctional electrocatalytic activities for hydrogen and oxygen evolution reactions with good long‐term stability. Thus, an enhanced performance for overall water splitting can be achieved, which could be ascribed to the hierarchical structure and favorable composition of as‐prepared bimetal phosphide for rapid electron and mass transfer. The present study demonstrates a favorable approach to modulate the composition and structure of metal phosphide for enhancing the electrocatalytic ability toward water splitting.
The record‐breaking heat wave of June 2019 in Central Europe
Authors: Xu Peiqiang , Wang Lin , Liu Yuyun , Chen Wen , Huang Ping 
Published: March 2020

AbstractAfter being hit by several devastating heat waves in recent years, Europe experienced an exceptionally hot June in 2019 again. This June is the hottest one on record over Central Europe both in a monthly‐mean sense and in terms of the number of extremely hot days. The above‐normal hot condition is caused by an anomalous long‐lasting anticyclone in the upper troposphere, which advects warm air from the Sahel and Mediterranean region and enhances incoming solar radiation and surface turbulent fluxes. The anomalous anticyclone results from an unusually‐intensified British‐Baikal Corridor (BBC) pattern and a synoptic Rossby wave breaking (RWB) event over Europe. Three sub‐monthly heat waves are observed in the month. The first two are associated with the BBC pattern, and the third is related to the combination of the previous BBC pattern activity and the RWB event.
Simultaneous quantification of abemaciclib and letrozole in rat plasma: method development, validation and pharmacokinetic application
Authors: Dhakne Pooja , Sahu Amit Kumar , Sharma Manish Kumar , Sengupta Pinaki 
Published: March 2020

AbstractTreatment through a combination of drugs involving cyclin D‐dependent kinase inhibitors like abemaciclib and aromatase inhibitor like letrozole proved to be a potential therapeutic regimen and first‐line treatment in estrogen receptor‐positive breast cancer. In this study, we developed a simple and simultaneous RP‐HPLC bioanalytical method for quantifying abemaciclib and letrozole in rat plasma. Abemaciclib and letrozole were separated on Zorbax Eclipse C18 column employing a gradient elution method comprising 10 mM ammonium acetate (pH 5) and acetonitrile as mobile phase. The method was found to have acceptable selectivity, accuracy (97.20–118.17%), precision (1.10–9.39%) and stability in the validation experiment performed as per the US Food and Drug Administration guidelines. The method sensitivity was low at a concentration level of 100 ng/ml. The applicability of the method has been verified through a single‐dose oral pharmacokinetic study in rat. The developed method will be useful to quantitate the analytes in rat plasma samples of different preclinical studies including their pharmacokinetic drug–drug interactions in the future. To date, no method has been reported for the quantification of abemaciclib and letrozole simultaneously in any type of biological matrices. Therefore, this study makes a definite significant contribution in the field of bioanalytical research.
LC–MS/MS method for the determination of erianin in rat plasma: Application to a pharmacokinetic study
Authors: Yi Xunfei , Lan Xiaopeng 
Published: March 2020

AbstractErianin is one of the bibenzyl ingredients isolated from Dctidrobium chrysotoxum Lindl. In recent years, erianin has attracted attention owing to its antitumor activity. In this study, an LC–MS/MS method was established to measure erianin in rat plasma. Gigantol was used as the internal standard. A Waters Acquity UPLC BEH C18 column was employed for chromatographic separation. The mobile phase consisted of water containing 0.1% formic acid and acetonitrile with a gradient elution at the flow rate of 0.4 ml/min. Selective reaction monitoring mode was used for quantitative analysis of erianin in positive electrospray ionization. In the concentration range of 0.1–1200 ng/ml, erianin in rat plasma was linear with correlation coefficient >0.999. The lowest limit of quantification was 0.1 ng/ml. The intra‐ and inter‐day RSDs were <9.69%, while the RE was in the range of −8.59–11.24%. The mean recovery was >85.37%. Erianin was stable in rat plasma after storage under certain conditions. The validated method was demonstrated to be selective, sensitive and reliable, and has been successfully applied to pharmacokinetic study of erianin in rat plasma. Erianin was rapidly eliminated from rat plasma with a short half‐life (〜1.5 h) and low oral bioavailability (8.7%).
The chemical profile of active fraction of Kalimeris indica and its quantitative analysis
Authors: Huang Wenping , Wen Zhiqi , Wang Qi , Chen Renhao , Li Zhifeng , Feng Yulin , Yang Shilin 
Published: March 2020

AbstractKalimeris indica (L) Sch‐Bip is a medicinal plant used by the Miao ethnic group in the Guizhou province of China. It is widely used as a fresh vegetable to treat colds, diarrhea and gastric ulcers. However, few studies have been conducted on the mechanism of its effect on colds, and its quality control. The anticomplement and antitussive activities of different polar extracts of K. indica were evaluated. Fifty‐nine compounds, mainly including phenols and flavonoids, were identified in K. indica extract by ultra‐high‐performance liquid chromatography quadrupole time‐of‐flight tandem mass spectrometry. A method was established through ultra‐high‐performance liquid chromatography with a photodiode array to simultaneously determine the anticomplement and antitussive activity of five compounds in K. indica combining chemical identification with chemometrics for discrimination and quality assessment. Also, 3,5‐dicaffeoylquinic acid and 4,5‐dicaffeoylquinic acid exhibited significantly higher anticomplementary activity than the other three compounds. The quantitative data were further analyzed by principal component analysis and orthogonal partial least‐squares discriminant analysis. Heatmap visualization was conducted to clarify the distribution of the major compounds in different geographical origins. Screening pharmacological activities by a combination of chemometrics and chemical identification might be an effective method for the quality control of K. indica.
Customized allogeneic bone grafts for maxillary horizontal augmentation: A 5‐year follow‐up radiographic and histologic evaluation
Authors: Kloss Frank Rudolf , Offermanns Vincent , Donkiewicz Phil , Kloss‐Brandstätter Anita 
Published: March 2020

AbstractWe report the histological evaluation of an individualized allogeneic bone block 5 years after alveolar ridge augmentation. The biopsy showed a well‐vascularized lamellar bone with fatty incorporations without any avital allograft remnants. The presence of osteocytes, lining cells, macrophages, and blood vessels indicated a healthy and vital bone tissue.
Nanobody‐Ferritin Conjugate for Targeted Photodynamic Therapy
Authors: Liu Manman , Zhu Yang , Wu Tiantian , Cheng Junjie , Liu Yangzhong 
Published: March 2020

AbstractFerritin is an iron‐storage protein nanocage that is assembled from 24 subunits. The hollow cavity of ferritin enables its encapsulation of various therapeutic agents; therefore, ferritin has been intensively investigated for drug delivery. The use of antibody‐ferritin conjugates provides an effective approach for targeted drug delivery. However, the complicated preparation and limited protein stability hamper wide applications of this system. Herein, we designed a novel nanobody‐ferritin platform (Nb‐Ftn) for targeted drug delivery. The site‐specific conjugation between nanobody and ferritin is achieved by transglutaminase‐catalyzed protein ligation. This ligation strategy allows the Nb conjugation after drug loading in ferritin, which avoids deactivation of the nanobody under the harsh pH environment required for drug encapsulation. To verify the tumor targeting of this Nb‐Ftn platform, a photodynamic reagent, manganese phthalocyanine (MnPc), was loaded into the ferritin cavity, and an anti‐EGFR nanobody was conjugated to the surface of the ferritin. The ferritin nanocage can encapsulate about 82 MnPc molecules. This MnPc@Nb‐Ftn conjugate can be efficiently internalized by EGFR positive A431 cancer cells, but not by EGFR negative MCF‐7 cells. Upon 730 nm laser irradiation, MnPc@Nb‐Ftn selectively killed EGFR positive A431 cells by generating reactive oxygen species (ROS), whereas no obvious damage was observed on MCF‐7 cells. Given that ferritin can be used for encapsulation of various therapeutic agents, this work provides a strategy for facile construction of nanobody‐ferritin for targeted drug delivery.
Synergistic Biophysical Techniques Reveal Structural Mechanisms of Engineered Cationic Antimicrobial Peptides in Lipid Model Membranes
Authors: Heinrich Frank , Salyapongse Aria , Kumagai Akari , Dupuy Fernando G. , Shukla Karpur , Penk Anja , Huster Daniel , Ernst Robert K. , Pavlova Anna , Gumbart James C. , Deslouches Berthony , Di Y. Peter , Tristram‐Nagle Stephanie 
Published: March 2020

AbstractIn the quest for new antibiotics, two novel engineered cationic antimicrobial peptides (eCAPs) have been rationally designed. WLBU2 and D8 (all 8 valines are the d‐enantiomer) efficiently kill both Gram‐negative and ‐positive bacteria, but WLBU2 is toxic and D8 nontoxic to eukaryotic cells. We explore protein secondary structure, location of peptides in six lipid model membranes, changes in membrane structure and pore evidence. We suggest that protein secondary structure is not a critical determinant of bactericidal activity, but that membrane thinning and dual location of WLBU2 and D8 in the membrane headgroup and hydrocarbon region may be important. While neither peptide thins the Gram‐negative lipopolysaccharide outer membrane model, both locate deep into its hydrocarbon region where they are primed for self‐promoted uptake into the periplasm. The partially α‐helical secondary structure of WLBU2 in a red blood cell (RBC) membrane model containing 50 % cholesterol, could play a role in destabilizing this RBC membrane model causing pore formation that is not observed with the D8 random coil, which correlates with RBC hemolysis caused by WLBU2 but not by D8.
Chemical Perturbation of Oncogenic Protein Folding: from the Prediction of Locally Unstable Structures to the Design of Disruptors of Hsp90–Client Interactions
Authors: Paladino Antonella , Woodford Mark R. , Backe Sarah J. , Sager Rebecca A. , Kancherla Priyanka , Daneshvar Michael A. , Chen Victor Z. , Bourboulia Dimitra , Ahanin Elham F. , Prodromou Chrisostomos , Bergamaschi Greta , Strada Alessandro , Cretich Marina , Gori Alessandro , Veronesi Marina , Bandiera Tiziano , Vanna Renzo , Bratslavsky Gennady , Serapian Stefano A. , Mollapour Mehdi , Colombo Giorgio 
Published: March 2020

AbstractProtein folding quality control in cells requires the activity of a class of proteins known as molecular chaperones. Heat shock protein‐90 (Hsp90), a multidomain ATP driven molecular machine, is a prime representative of this family of proteins. Interactions between Hsp90, its co‐chaperones, and client proteins have been shown to be important in facilitating the correct folding and activation of clients. Hsp90 levels and functions are elevated in tumor cells. Here, we computationally predict the regions on the native structures of clients c‐Abl, c‐Src, Cdk4, B‐Raf and Glucocorticoid Receptor, that have the highest probability of undergoing local unfolding, despite being ordered in their native structures. Such regions represent potential ideal interaction points with the Hsp90‐system. We synthesize mimics spanning these regions and confirm their interaction with partners of the Hsp90 complex (Hsp90, Cdc37 and Aha1) by Nuclear Magnetic Resonance (NMR). Designed mimics selectively disrupt the association of their respective clients with the Hsp90 machinery, leaving unrelated clients unperturbed and causing apoptosis in cancer cells. Overall, selective targeting of Hsp90 protein–protein interactions is achieved without causing indiscriminate degradation of all clients, setting the stage for the development of therapeutics based on specific chaperone:client perturbation.
Rational Construction of 2D Fe3O4@Carbon Core–Shell Nanosheets as Advanced Anode Materials for High‐Performance Lithium‐Ion Half/Full Cells
Authors: Qu Dongyang , Sun Zhonghui , Xu Jianan , Song Zhongqian , Kong Huijun , Zhao Bolin , Dong Xiandui , Niu Li 
Published: March 2020

AbstractTransition metal oxides have vastly limited practical application as electrode materials for lithium‐ion batteries (LIBs) due to their rapid capacity decay. Here, a versatile strategy to mitigate the volume expansion and low conductivity of Fe3O4 by coating a thin carbon layer on the surface of Fe3O4 nanosheets (NSs) was employed. Owing to the 2D core–shell structure, the Fe3O4@C NSs exhibit significantly improved rate performance and cycle capability compared with bare Fe3O4 NSs. After 200 cycles, the discharge capacity at 0.5 A g−1 was 963 mA h g−1 (93 % retained). Moreover, the reaction mechanism of lithium storage was studied in detail by ex situ XRD and HRTEM. When coupled with a commercial LiFePO4 cathode, the resulting full cell retains a capacity of 133 mA h g−1 after 100 cycles at 0.1 A g−1, which demonstrates its superior energy storage performance. This work provides guidance for constructing 2D metal oxide/carbon composites with high performance and low cost for the field of energy storage.
Isoleucine Residues Determine Chiral Discrimination of Odorant‐Binding Protein
Authors: Zaremska Valeriia , Tan Jiajun , Lim Sierin , Knoll Wolfgang , Pelosi Paolo 
Published: March 2020

AbstractEnzymes, receptors, and carrier proteins discriminate between enantiomers of natural and synthetic chemicals. Whereas the structural details of this phenomenon have been investigated in enzymes and receptors, much less is known for carrier proteins of hydrophobic ligands, particularly concerning the contribution of asymmetric centers in the side chains of amino acids to chirally selective binding. Working with a pig odorant‐binding protein, we have found that the replacement of either one or both isoleucine residues in the binding pocket by leucines abolishes discrimination of menthol and carvone enantiomers. The results indicate that isoleucines are crucial for chiral discrimination of hydrophobic ligands, and that asymmetry in the side chain may be as important as the overall asymmetry of the protein. The results provide suggestions and guidelines for improving chiral selectivity of binding proteins and enzymes, with consequent applications in the production of enantiomerically pure drugs.
Spin Crossover and Long‐Lived Excited States in a Reduced Molecular Ruby
Authors: Becker Patrick M. , Förster Christoph , Carrella Luca M. , Boden Pit , Hunger David , van Slageren Joris , Gerhards Markus , Rentschler Eva , Heinze Katja 
Published: March 2020

AbstractThe chromium(III) complex [CrIII(ddpd)2]3+ (molecular ruby; ddpd=N,N′‐dimethyl‐N,N′‐dipyridine‐2‐yl‐pyridine‐2,6‐diamine) is reduced to the genuine chromium(II) complex [CrII(ddpd)2]2+ with d4 electron configuration. This reduced molecular ruby represents one of the very few chromium(II) complexes showing spin crossover (SCO). The reversible SCO is gradual with T1/2 around room temperature. The low‐spin and high‐spin chromium(II) isomers exhibit distinct spectroscopic and structural properties (UV/Vis/NIR, IR, EPR spectroscopies, single‐crystal XRD). Excitation of [CrII(ddpd)2]2+ with UV light at 20 and 290 K generates electronically excited states with microsecond lifetimes. This initial study on the unique reduced molecular ruby paves the way for thermally and photochemically switchable magnetic systems based on chromium complexes complementing the well‐established iron(II) SCO systems.
Resolution, structures, and vibrational circular dichroism of helicoidal trinickel and tricobalt paddlewheel complexes
Authors: Cortijo Miguel , Valentín‐Pérez Ángela , Rosa Patrick , Daugey Nicolas , Buffeteau Thierry , Hillard Elizabeth A. 
Published: March 2020

AbstractIt has been recently shown that enantiomers of the helicoidal paddlewheel complex [Co3(dpa)4(CH3CN)2]2+ (dpa = the anion of 2,2′‐dipyridylamine) can be resolved using the chiral [As2(tartrate)2]2− anion (AsT) and that these complexes demonstrate a strong chiroptical response in the ultraviolet‐visible and X‐ray energy regions. Here we report that the nickel congener, [Ni3(dpa)4(CH3CN)2]2+, can likewise be resolved using AsT. Depending on the stereochemistry of the enantiopure AsT anion, one or the other of the trinickel enantiomers crystallize from CH3CN and diethyl ether in space group P4212 as the (NBu4)2[Ni3(dpa)4(CH3CN)2](AsT)2·[solvent] salt. After resolution, the AsT salts were converted into the PF6− salts by anion exchange, with retention of the chirality of the trinickel complex. The enantiopure [Ni3(dpa)4(CH3CN)2](PF6)2·2CH3CN and [Co3(dpa)4(CH3CN)2](PF6)2·CH3CN·C4H10O compounds crystallize in space groups C2 and P21, respectively. Both the Ni(II) and Co(II) complex cations are stable towards racemization in CH3CN. Vibrational circular dichroism (VCD) data obtained in CD3CN demonstrate the expected mirror image spectra for the enantiomers, the observed peaks arising from the dpa ligand. The VCD response is significant, with Δε values up to 6 Lmol−1 cm−1 and vibrational dissymmetry factors on the order of 10−3. Density functional theory calculations well reproduce the experimental spectra, showing little difference between the peak position, sign, and intensity in the VCD for the cobalt and nickel complexes. These results suggest that VCD enhancement of these peaks is unlikely, and their remarkable intensity may be due to their rigid helicoidal structure.
Yicathins B and C and Analogues: Total Synthesis, Lipophilicity and Biological Activities
Authors: Loureiro Daniela R. P. , Magalhães Álvaro F. , Soares José X. , Pinto Joana , Azevedo Carlos M. G. , Vieira Sara , Henriques Ana , Ferreira Helena , Neves Nuno , Bousbaa Hassan , Reis Salette , Afonso Carlos M. M. , Pinto Madalena M. M. 
Published: March 2020

AbstractNatural products have always been an important source of new hits and leads in drug discovery, with the marine environment being regarded as a significant source of novel and exquisite bioactive compounds. Yicathins B and C are two marine‐derived xanthones that have shown antibacterial and antifungal activity. Herein, the total synthesis of these yicathins and six novel analogues is reported for the first time. As marine natural products tend to have very lipophilic scaffolds, the lipophilicity of yicathins and their analogues was evaluated in the classical octanol/water system and a biomimetic model‐based system. As the xanthonic nucleus is a “privileged structure”, other biological activities were evaluated, namely antitumor and anti‐inflammatory activities. An interesting anti‐inflammatory activity was identified for yicathin analogues that paves the way for the design of dual activity (anti‐infective and anti‐inflammatory) marine‐inspired xanthone derivatives.
Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (−)‐Englerin A Mimetics
Authors: Friedrich Lukas , Byrne Ryan , Treder Aaron , Singh Inderjeet , Bauer Christoph , Gudermann Thomas , Mederos y Schnitzler Michael , Storch Ursula , Schneider Gisbert 
Published: March 2020

AbstractMolecular shape and pharmacological function are interconnected. To capture shape, the fractal dimensionality concept was employed, providing a natural similarity measure for the virtual screening of de novo generated small molecules mimicking the structurally complex natural product (−)‐englerin A. Two of the top‐ranking designs were synthesized and tested for their ability to modulate transient receptor potential (TRP) cation channels which are cellular targets of (−)‐englerin A. Intracellular calcium assays and electrophysiological whole‐cell measurements of TRPC4 and TRPM8 channels revealed potent inhibitory effects of one of the computer‐generated compounds. Four derivatives of this identified hit compound had comparable effects on TRPC4 and TRPM8. The results of this study corroborate the use of fractal dimensionality as an innovative shape‐based molecular representation for molecular scaffold‐hopping.