bluuebunny/crossref_metadata_2025 huggingface dataset:
Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates
Authors: Yoshino Ryunosuke , Yasuo Nobuaki , Sekijima Masakazu
Published: July 2020

The number of cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection (COVID-19) has reached over 114,000. SARS-CoV-2 caused a pandemic in Wuhan, China, in December 2019 and is rapidly spreading globally. It has been reported that peptide-like anti-HIV-1 drugs are effective against SARS-CoV Main protease (Mpro). Due to the close phylogenetic relationship between SARS-CoV and SARS-CoV-2, their main proteases share many structural and functional features. Thus, these drugs are also regarded as potential drug candidates targeting SARS-CoV-2 Mpro. However, the mechanism of action of SARS-CoV-2 Mpro at the atomic-level is unknown. In the present study, we revealed key interactions between SARS-CoV-2 Mpro and three drug candidates by performing pharmacophore modeling and 1 μs molecular dynamics (MD) simulations. His41, Gly143, and Glu166 formed interactions with the functional groups that were common among peptide-like inhibitors in all MD simulations. These interactions are important targets for potential drugs against SARS-CoV-2 Mpro.
Landscape of snake’ sex chromosomes evolution spanning 85 MYR reveals ancestry of sequences despite distinct evolutionary trajectories
Authors: Viana Patrik F. , Ezaz Tariq , de Bello Cioffi Marcelo , Liehr Thomas , Al-Rikabi Ahmed , Goll Leonardo G. , Rocha Anderson M. , Feldberg Eliana
Published: July 2020

Most of snakes exhibit a ZZ/ZW sex chromosome system, with different stages of degeneration. However, undifferentiated sex chromosomes and unique Y sex-linked markers, suggest that an XY system has also evolved in ancestral lineages. Comparative cytogenetic mappings revealed that several genes share ancestry among X, Y and Z chromosomes, implying that XY and ZW may have undergone transitions during serpent’s evolution. In this study, we performed a comparative cytogenetic analysis to identify homologies of sex chromosomes across ancestral (Henophidia) and more recent (Caenophidia) snakes. Our analysis suggests that, despite ~ 85 myr of independent evolution, henophidians and caenophidians retained conserved synteny over much of their genomes. However, our findings allowed us to discover that ancestral and recent lineages of snakes do not share the same sex chromosome and followed distinct pathways for sex chromosomes evolution.
Undersized stent graft for treatment of cephalic arch stenosis in arteriovenous hemodialysis access
Authors: Huang Eric Po-Yu , Li Ming-Feng , Hsiao Chia-Chi , Chen Hsin-Yu , Wu Ping-An , Liang Huei-Lung
Published: July 2020

Cephalic arch stenosis (CAS) is a common cause of AV dialysis access failure and is notoriously difficult to treat with conventional venoplasty. Although stent graft (SG) placement has improved patency rate, they are prone to stent failure caused by edge stenosis. We investigate the effect of SG diameter relative to cephalic vein on patency rate among hemodialysis patients with dysfunctional arteriovenous access caused by CAS. We identified 22 patients with recalcitrant cephalic arch stenosis or post-venoplasty vessel rupture and received SG placement. Patients were divided into two groups based on the stent-to-vessel diameter (S/V) ratio: undersized group, < 1; and apposed group, 1–1.2. Outcomes were assessed through follow-up angiography. S/V ratio was significant smaller in the undersized patient group (p < 0.001). Placement of undersized SG demonstrated higher primary stent (p = 0.001) and access patency rates (p = 0.021) and a reduced number of post-treatment reinterventions per access year (p = 0.021). A decreased number of lateral edge stenosis was noted in undersized SG (p = 0.005). Increased S/V ratio was significantly associated with lateral edge stenosis (OR = 5.19; p = 0.027). Undersized SG is associated with higher primary stent and access patency rate, and decreased number of post-SG interventions, and are suggested in the treatment of cephalic arch stenosis.
Entropy generation in MHD Casson fluid flow with variable heat conductance and thermal conductivity over non-linear bi-directional stretching surface
Authors: Sohail Muhammad , Shah Zahir , Tassaddiq Asifa , Kumam Poom , Roy Prosun
Published: July 2020

This consideration highlights the belongings of momentum, entropy generation, species and thermal dissemination on boundary layer flow (BLF) of Casson liquid over a linearly elongating surface considering radiation and Joule heating effects significant. Transportation of thermal and species are offered by using the temperature-dependent models of thermal conductivity and mass diffusion coefficient. Arising problem appear in the form of nonlinear partial differential equations (NPDEs) against the conservation laws of mass, momentum, thermal and species transportation. Appropriate renovation transfigures the demonstrated problem into ordinary differential equations. Numerical solutions of renovated boundary layer ordinary differential equations (ODEs) are attained by a proficient and reliable technique namely optimal homotopy analysis method (OHAM). A graphical and tabular interpretation is given for convergence of analytic solutions through error table and flow behavior of convoluted physical parameters on calculated solutions are presented and explicated in this examination. Reliability and effectiveness of the anticipated algorithm is established by comparing the results of present contemplation as a limiting case of available work, and it is found to be in excellent settlement. Decline in fluid velocity and enhancement in thermal and species transportation is recorded against the fluctuating values of Hartman number. Also reverse comportment of Prandtl number and radiation parameter is portrayed. Moreover, it is conveyed that supplementing values of the magnetic parameter condenses the fluid velocity and upsurges the thermal and concentration distributions. Negative impact of elevating Joule heating phenomenon is noted on the molecular stability of the system via Brinkman number $$\left( {Br} \right).$$Br. Furthermore, the system’s stability at a molecular level is controlled by diminishing values of radiation $$\left( R \right),$$R, temperature difference $$\left( { \in_{1} } \right),$$∈1, concentration difference $$\left( { \in_{2} } \right),$$∈2, diffusion parameters $$\left( { \in_{3} } \right)$$∈3 and Brinkman number $$\left( {Br} \right).$$Br.
Deciphering the coagulation profile through the dynamics of thrombin activity
Authors: de Laat-Kremers Romy M. W. , Yan Qiuting , Ninivaggi Marisa , de Maat Moniek , de Laat Bas
Published: July 2020

Thrombosis has proven to be extremely difficult to predict. Measuring the generation of thrombin is a very sensitive method to detect changes in the hemostatic system. We developed a method based on the generation of thrombin to further fingerprint hemostasis, which we have named thrombin dynamics. Via this method we are able to exactly measure the prothrombin conversion and thrombin inactivation, and any change in the coagulation cascade will be reflected in these two processes. In the current study we analyzed the importance of the members of the prothrombin complex on the dynamics of thrombin activation and inactivation. We show that prothrombin conversion is predominantly influenced by factor X and antithrombin, which will provide essential insights in complex thrombosis-related diseases, such as liver cirrhosis and kidney failure.
Effects of the brown algae Sargassum horneri and Saccharina japonica on survival, growth and resistance of small sea urchins Strongylocentrotus intermedius
Authors: Hu Fangyuan , Yang Mingfang , Ding Peng , Zhang Xu , Chen Zhouling , Ding Jingyun , Chi Xiaomei , Luo Jia , Zhao Chong , Chang Yaqing
Published: July 2020

Mass mortality of the long line culture of the sea urchin Strongylocentrotus intermedius in summer, which is greatly associated with their disease, energy storage and resistant abilities, is the most serious problem for the development of the aquaculture. Here, a feeding experiment was conducted for ~ 9 weeks to investigate the survival, growth and gonadal development of small S. intermedius (~ 3 cm) fed either brown algae Sargassum horneri or Saccharina japonica. Subsequently, we assessed their resistant abilities via observing the behaviors of righting, tube feet extension and Aristotle's lantern reflex at both moderately elevated and acutely changed water temperatures. Sea urchins fed S. horneri showed significantly fewer diseased individuals and slower gonadal development than those fed S. japonica. Consistently, significantly greater Aristotle's lantern reflex occurred in sea urchins fed S. horneri at moderately elevated temperatures. These findings suggest that S. horneri has direct application potential as food for the long line culture of S. intermedius in summer because of the advantage in health, energy storage (avoid the energy loss caused by gonadal development at small body sizes) and resistance abilities. In comparison, sea urchins fed S. japonica outperformed those fed S. horneri for all experimental behaviors under the acutely changed water temperatures. These findings clearly suggest that S. intermedius fed S. japonica is more suitable for the areas with cold water mass in summer, because it can effectively avoid or reduce the negative impacts of acute changes of water temperature on sea urchins. The present study provides valuable information into the management of the long line culture of S. intermedius in summer.
An optogenetic system to control membrane phospholipid asymmetry through flippase activation in budding yeast
Authors: Suzuki Tomomi , Mioka Tetsuo , Tanaka Kazuma , Nagatani Akira
Published: July 2020

Lipid asymmetry in biological membranes is essential for various cell functions, such as cell polarity, cytokinesis, and apoptosis. P4-ATPases (flippases) are involved in the generation of such asymmetry. In Saccharomyces cerevisiae, the protein kinases Fpk1p/Fpk2p activate the P4-ATPases Dnf1p/Dnf2p by phosphorylation. Previously, we have shown that a blue-light-dependent protein kinase, phototropin from Chlamydomonas reinhardtii (CrPHOT), complements defects in an fpk1Δ fpk2Δ mutant. Herein, we investigated whether CrPHOT optically regulates P4-ATPase activity. First, we demonstrated that the translocation of NBD-labelled phospholipids to the cytoplasmic leaflet via P4-ATPases was promoted by blue-light irradiation in fpk1Δ fpk2Δ cells with CrPHOT. In addition, blue light completely suppressed the defects in membrane functions (such as endocytic recycling, actin depolarization, and apical-isotropic growth switching) caused by fpk1Δ fpk2Δ mutations. All responses required the kinase activity of CrPHOT. Hence, these results indicate the utility of CrPHOT as a powerful and first tool for optogenetic manipulation of P4-ATPase activity.
Antiferromagnetism in perfectly ordered L10-MnAl with stoichiometric composition and its mechanism
Authors: Sato Suguru , Irie Shuichiro , Nagamine Yuki , Miyazaki Takashi , Umeda Yuji
Published: July 2020

Manganese (Mn)-based strong magnets have long been a challenge because their 3d half-filled nature, owing to the close proximity of Mn atoms, results in antiferromagnetic ordering. Among various Mn magnetic materials, L10-MnAl (τ-phase) has received much attention since it shows ferromagnetism at a high Curie temperature despite the very short Mn–Mn distance. However, because of the difficult synthesis of the stoichiometric and perfectly ordered τ-phase, its intrinsic magnetic properties and mechanism are unclear. Here, we show the first observation of antiferromagnetism, having sixfold magnetic superstructure along the c-axis, in stoichiometric and chemically ordered τ-phase. Moreover, we found that super-exchange interaction between Mn atoms via p-electrons of Al atoms causes antiferromagnetism in τ-phase. The ferromagnetism in the conventional Mn-rich τ-phase results from the suppression of the super-exchange interaction due to the substitution the excess Mn atoms for the Al atoms. The current study of Mn-based magnetic materials mainly focuses on the lattice constant engineering based on the simple Beth-Slater picture of direct exchange. These findings present effective ways to obtain high magnetization without antiferromagnetic ordering.
Eosinophilia and parasitic infestations in patients with chronic obstructive pulmonary disease
Authors: Saiphoklang Narongkorn , Chomchoey Chanya
Published: July 2020

Eosinophilia may guide response to inhaled corticosteroid treatment in patients with chronic obstructive pulmonary disease (COPD). This study aimed to determine prevalence of eosinophilia and parasitic infestations in these patients. We conducted a prospective cohort study between February 2019 and January 2020 and screened 107 stable COPD patients. A total of 77 subjects (84.4% men) were included. Age was 73.8 ± 8.9 years. Forced expiratory volume in 1 s was 66.5 ± 25.5%. Smoking history was 25.9 ± 18 pack-years. Comorbidities included cardiovascular disease (57.1%). Respiratory symptoms were assessed by modified Medical Research Council dyspnea score (1.6 ± 0.8), chronic obstructive pulmonary disease Assessment Test score (9.3 ± 4.9), and 6-min walking distance (317.2 ± 135.2 m). Patients with blood eosinophil count at least 100 cells/μL were 79.2% and at least 300 cells/μL were 33.8%. Intestinal parasites were not found. Significant positive correlations were found between high blood eosinophilia and some post-bronchodilator lung function parameters. In conclusion, eosinophilic COPD was not uncommon. No intestinal parasite was found in this population. This study suggests that stool parasite exam might be omitted for routine practice.

Clinicaltrials.in.th Number: TCTR20191129002.
Species richness and beta diversity patterns of multiple taxa along an elevational gradient in pastured grasslands in the European Alps
Authors: Fontana Veronika , Guariento Elia , Hilpold Andreas , Niedrist Georg , Steinwandter Michael , Spitale Daniel , Nascimbene Juri , Tappeiner Ulrike , Seeber Julia
Published: July 2020

To understand how diversity is distributed in space is a fundamental aim for optimizing future species and community conservation. We examined in parallel species richness and beta diversity components of nine taxonomic groups along a finite space, represented by pastured grasslands along an elevational gradient. Beta diversity, which is assumed to bridge local alpha diversity to regional gamma diversity was partitioned into the two components turnover and nestedness and analyzed at two levels: from the lowest elevation to all other elevations, and between neighboring elevations. Species richness of vascular plants, butterflies, beetles, spiders and earthworms showed a hump-shaped relationship with increasing elevation, while it decreased linearly for grasshoppers and ants, but increased for lichens and bryophytes. For most of the groups, turnover increased with increasing elevational distance along the gradient while nestedness decreased. With regard to step-wise beta diversity, rates of turnover or nestedness did not change notably between neighboring steps for the majority of groups. Our results support the assumption that species communities occupying the same habitat significantly change along elevation, however transition seems to happen continuously and is not detectable between neighboring steps. Our findings, rather than delineating levels of major diversity losses, indicate that conservation actions targeting at a preventive protection for species and their environment in mountainous regions require the consideration of entire spatial settings.
Retrospective study of preoperative chemoradiotherapy with capecitabine versus capecitabine plus oxaliplatin for locally advanced rectal cancer
Authors: Yang Xiao-Hui , Li Kai-Guo , Wei Jun-Bao , Wu Chun-Hua , Liang Shi-Xiong , Mo Xian-Wei , Chen Jian-Si , Tang Wei-Zhong , Qu Song
Published: July 2020

This study aimed to evaluate whether the addition of oxaliplatin to a neoadjuvant chemoradiotherapy (CRT) regimen could improve survival benefit in locally advanced rectal cancer (LARC) patients. We retrospectively analysed 73 LARC patients (cT2-4 and/or cN1-2) who received preoperative CRT with capecitabine followed by surgery (arm A, 43 patients) or capecitabine plus oxaliplatin followed by surgery (arm B, 30 patients). The main endpoints of the study were pathologic complete response (pCR) rate, overall survival (OS) and disease-free survival (DFS). The secondary endpoints included the sphincter preservation rate and safety. The pCR for arms A and B were 28% and 17% (P = 0.267). In arms A and B, the mean OS was 84.287 months (95% CI 68.413–100.160) and 106.333 months (95% CI 99.281–113.386) (P = 0.185); the mean DFS was 72.812 months (95% CI 56.271–89.353) and 95.073 months (95% CI 83.392–106.754) (P = 0.310); and the sphincter preservation rates were 72% and 67%, respectively (P = 0.619). The incidence of grade 3 toxicity was much higher in arm B than in arm A (57% vs. 21%, P = 0.002). Adding oxaliplatin to a preoperative CRT regimen for LARC did not improve the survival benefits of patients or increase toxicity.
Author Correction: Extracellular vesicles carrying lactate dehydrogenase induce suicide in increased population density of Plasmodium falciparum in vitro
Authors: Correa Ricardo , Coronado Lorena , Caballero Zuleima , Faral-Tello Paula , Robello Carlos , Spadafora Carmenza
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Publisher Correction: Manufacturing and preclinical validation of CAR T cells targeting ICAM-1 for advanced thyroid cancer therapy
Authors: Vedvyas Yogindra , McCloskey Jaclyn E. , Yang Yanping , Min Irene M. , Fahey Thomas J. , Zarnegar Rasa , Hsu Yen-Michael S. , Hsu Jing-Mei , van Basien Koen , Gaudet Ian , Law Ping , Kim Nak Joon , von Hofe Eric , Jin Moonsoo M.
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Reductions in task positive neural systems occur with the passage of time and are associated with changes in ongoing thought
Authors: Turnbull Adam , Karapanagiotidis Theodoros , Wang Hao-Ting , Bernhardt Boris C. , Leech Robert , Margulies Daniel , Schooler Jonathan , Jefferies Elizabeth , Smallwood Jonathan
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Publisher Correction: Global analysis of protein degradation in prion infected cells
Authors: Hutti Charles R. , Welle Kevin A. , Hryhorenko Jennifer R. , Ghaemmaghami Sina
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Combination of sphingosine-1-phosphate receptor 1 (S1PR1) agonist and antiviral drug: a potential therapy against pathogenic influenza virus
Authors: Zhao Jiangnan , Zhu Meiying , Jiang Hao , Shen Simen , Su Xin , Shi Yi
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Neighborhood Preference of Amino Acids in Protein Structures and its Applications in Protein Structure Assessment
Authors: Liu Siyuan , Xiang Xilun , Gao Xiang , Liu Haiguang
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Nano-scale structure and mechanical properties of ASR products under saturated and dry conditions
Authors: Wu Huite , Pan Jianwen , Wang Jinting
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Prediction of disulfide bond engineering sites using a machine learning method
Authors: Gao Xiang , Dong Xiaoqun , Li Xuanxuan , Liu Zhijie , Liu Haiguang
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
3D bioprinting for reconstituting the cancer microenvironment
Authors: Datta Pallab , Dey Madhuri , Ataie Zaman , Unutmaz Derya , Ozbolat Ibrahim T.
Published: July 2020

The cancer microenvironment is known for its complexity, both in its content as well as its dynamic nature, which is difficult to study using two-dimensional (2D) cell culture models. Several advances in tissue engineering have allowed more physiologically relevant three-dimensional (3D) in vitro cancer models, such as spheroid cultures, biopolymer scaffolds, and cancer-on-a-chip devices. Although these models serve as powerful tools for dissecting the roles of various biochemical and biophysical cues in carcinoma initiation and progression, they lack the ability to control the organization of multiple cell types in a complex dynamic 3D architecture. By virtue of its ability to precisely define perfusable networks and position of various cell types in a high-throughput manner, 3D bioprinting has the potential to more closely recapitulate the cancer microenvironment, relative to current methods. In this review, we discuss the applications of 3D bioprinting in mimicking cancer microenvironment, their use in immunotherapy as prescreening tools, and overview of current bioprinted cancer models.
Simultaneous determination of ascorbic acid, uric acid and dopamine using silver nanoparticles and copper monoamino-phthalocyanine functionalised acrylate polymer
Authors: Fredj Zina , Ben Ali Mounir , Abbas Mohammed Nooredeen , Dempsey Eithne
Published: July 2020

Quantitation of dopamine, uric acid and ascorbic acid via electrochemical transduction at a silver nanoparticle/copper phthalocyanine polymer modified surface.
Diboration of 3-substituted propargylic alcohols using a bimetallic catalyst system: access to (Z)-allyl, vinyldiboronates
Authors: Peck Cheryl L. , Nekvinda Jan , Santos Webster L.
Published: July 2020

A Pd/Cu catalyst system facilitates the diboration of unactivated propargylic alcohols with pentafluoroboronic acid and diboron to generate (Z)-allyl, vinyldiboronates.
A general strategy for degradable single-chain nanoparticles via cross-linker mediated chain collapse of radical copolymers
Authors: Jackson Alexander W. , Chennamaneni Lohitha Rao , Mothe Srinivasa Reddy , Thoniyot Praveen
Published: July 2020

Reactive polyesters prepared under free radical conditions undergo intramolecular cross-linking into degradable single-chain nanoparticles, an extremely accessible synthetic route to degradable sub-30 nm particles.
Amplified AND logic platform for cell identification
Authors: Wang Jiaoli , Li Jing , Liu Shiyuan , Meng Xiangxian , Yang Xiaohai , Huang Jin , Wang Kemin
Published: July 2020

Herein, we developed an amplified AND logic platform (AALP) on a cell membrane, which integrated two DNA aptamers for cell recognition and a localized catalytic hairpin assembly (LCHA) for signal amplification.
Structure-directing role of immobilized polyoxometalates in the synthesis of porphyrinic Zr-based metal–organic frameworks
Authors: Duguet Mathis , Lemarchand Alex , Benseghir Youven , Mialane Pierre , Gomez-Mingot Maria , Roch-Marchal Catherine , Haouas Mohamed , Fontecave Marc , Mellot-Draznieks Caroline , Sassoye Capucine , Dolbecq Anne
Published: July 2020

We report the templating effect of the PW12 polyoxometalate on the porphyrinic MOF topologies whereby the kinetic phase is favored at high temperature.
Boosting the Raman signal on a semiconductor-nanotube membrane for reporting photocatalytic reactions on site
Authors: Yang Lingling , Zhao Chenxi , Xu Jingwen , Guo Junli , Gao Zhida , Song Yan-Yan
Published: July 2020

Smooth TiO2-nanotube arrays are effective in reducing Raman-scattering loss in porous structures, and thus promising in monitoring photocatalytic reactions on site.
Is electron ping-pong limiting the catalytic hydrogen evolution activity in covalent photosensitizer–polyoxometalate dyads?
Authors: Luo Yusen , Maloul Salam , Wächtler Maria , Winter Andreas , Schubert Ulrich S. , Streb Carsten , Dietzek Benjamin
Published: July 2020

Understanding the limitations of catalytic processes enables the design of optimized catalysts.
Strapped calix[4]pyrrole as a lithium salts selective receptor through separated ion-pair binding
Authors: Hong Kyeong-Im , Kim Hyeongcheol , Kim Younghun , Choi Moon-Gun , Jang Woo-Dong
Published: July 2020

A triazole-bearing strapped calix[4]pyrrole (1) was synthesized as a lithium salt selective ion pair receptor.
Engineering a hetero-MOF-derived TiO2–Co3O4 heterojunction decorated with nickel nanoparticles for enhanced photocatalytic activity even in pure water
Authors: Li Tao , Cui Jian-Dong , Xu Mei-Ling , Li Rui , Gao Li-Min , Zhu Pei-Lin , Xie Hai-Quan , Li Kui
Published: July 2020

A highly porous TiO2/Co3O4/Ni ternary heterostructure with excellent photocatalytic activity is successfully constructed by adopting hetero-metal organic frameworks as a template and a facile photoreduction method.
A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes
Authors: Basak Tanmoy , Frontera Antonio , Chattopadhyay Shouvik
Published: July 2020

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.
Enhancing room-temperature NO2 detection of cobalt phthalocyanine based gas sensor at an ultralow laser exposure
Authors: Jiang Wenkai , Wang Tao , Chen Xinwei , Li Bolong , Zeng Min , Hu Nantao , Su Yanjie , Zhou Zhihua , Zhang Yafei , Yang Zhi
Published: July 2020

2,9,16,23-tetracarboxylic cobalt phthalocyanine (CoPc–COOH) nanofibres have demonstrated outstanding gas sensing performance at room temperature, which exhibit fast recovery with an ultralow laser exposure.
Structural investigation of doubly-dehydrogenated pyrene cations
Authors: Panchagnula Sanjana , Bouwman Jordy , Rap Daniël B. , Castellanos Pablo , Candian Alessandra , Mackie Cameron , Banhatti Shreyak , Brünken Sandra , Linnartz Harold , Tielens Alexander G. G. M.
Published: July 2020

The first infrared predissociation spectra of the pyrene and doubly-dehydrogenated pyrene cations (C16H10˙+; Py+ and C16H8˙+; ddPy+) are presented. The vibrationally resolved spectrum of ddPy+ is dominated by absorption features from two isomers.
Photodissociation of iso-propoxy (i-C3H7O) radical at 248 nm
Authors: Sullivan Erin N. , Saric Steven , Neumark Daniel M.
Published: July 2020

Photodissociation of the i-C3H7O radical is investigated using fast beam photofragment translational spectroscopy.
One-electron redox kinetics of aqueous transition metal couples Zn2+/+, Co2+/+, and Ni2+/+using pulse radiolysis
Authors: Lisovskaya Alexandra , Kanjana Kotchaphan , Bartels David M.
Published: July 2020

The one-electron redox potentials for aqueous metal couples Co2+/+and Ni2+/+have been investigated by pulse radiolysis using their reactions with a series of reference compounds to establish the most positive upper limits ofE0.
Rapid fabrication of oxygen defective α-Fe2O3(110) for enhanced photoelectrochemical activities
Authors: Mohamad Noh Mohamad Firdaus , Ullah Habib , Arzaee Nurul Affiqah , Ab Halim Azhar , Abdul Rahim Muhammad Amir Faizal , Mohamed Nurul Aida , Safaei Javad , Mohd Nasir Siti Nur Farhana , Wang Guoxiu , Mat Teridi Mohd Asri
Published: July 2020

Oxygen vacancies boost the photoelectrochemical water splitting reaction of a hematite photoanode having the (110) dominant crystal plane.
UiO-66 as a catalyst for hydrogen production via the hydrolysis of sodium borohydride
Authors: Abdelhamid Hani Nasser
Published: July 2020

The exploration of a highly efficient catalyst for the hydrolysis of sodium borohydride (NaBH4) is a valuable step toward a hydrogen economy.
Mononuclear lanthanide(iii)-oxamate complexes as new photoluminescent field-induced single-molecule magnets: solid-state photophysical and magnetic properties
Authors: Vaz Raphael C. A. , Esteves Isabela O. , Oliveira Willian X. C. , Honorato João , Martins Felipe T. , Marques Lippy F. , dos Santos Guilherme L. , Freire Ricardo O. , Jesus Larissa T. , Pedroso Emerson F. , Nunes Wallace C. , Julve Miguel , Pereira Cynthia L. M.
Published: July 2020

Lanthanide(iii)-oxamate complexes can switch into Light Conversion Molecular Devices (LCMDs) or field-induced Single-Molecule Magnets (SMMs) depending on the external stimulus.
Bio-based polyesters synthesized by ring-opening copolymerizations of eugenyl glycidyl ether and cyclic anhydrides using a binuclear [OSSO]CrCl complex
Authors: Liu Binyuan , Chen Junwu , Liu Ning , Ding Huining , Wu Xianmin , Dai Bin , Kim Il
Published: July 2020

A series of bio-based polyesters are efficiently synthesized by ring-opening copolymerizations of eugenyl glycidyl ether and various cyclic anhydrides using a binuclear [OSSO]CrCl complex in conjuction with PPNCl.
Decoupling the role of carbon counterparts in Pickering emulsifier for an enhanced selective oxidation of benzyl alcohol
Authors: Ni Lin , Yu Chang , Wei Qianbing , Chang Jiangwei , Qiu Jieshan
Published: July 2020

Amphiphilic carbon-zeolite nanocomposites with good emulsion capability are configured for enhanced alcohol oxidation.
Visible-light-induced aerobic oxidative desulfurization of 2-mercaptobenzimidazoles via a sulfinyl radical
Authors: Fu Mei , Ji Xiaochen , Li Yongtong , Deng Guo-Jun , Huang Huawen
Published: July 2020

A mild transition-metal-free non-toxic aerobic photoredox system was found to enable highly efficient desulfurization of 2-mercaptobenzimidazoles.
Electro-responsive hydrogel-based microfluidic actuator platform for photothermal therapy
Authors: Ha Jang Ho , Shin Ha Hee , Choi Hyung Woo , Lim Jae Hyun , Mo Sung Joon , Ahrberg Christian D. , Lee Jong Min , Chung Bong Geun
Published: July 2020

Electrical stimuli play an important role in regulating the delivery of plasmonic nanomaterials with cancer targeting peptides.
Organic acids under pressure: elastic properties, negative mechanical phenomena and pressure induced phase transitions in the lactic, maleic, succinic and citric acids
Authors: Colmenero Francisco
Published: July 2020

The behavior under pressure of the lactic, maleic, succinic and citric acids is studied using first principles methods. The four acids exhibit NLC effects due to the onset of pressure induced phase transitions or sudden structural rearrangements.
Measured and simulated thermoelectric properties of FeAs2−xSex (x = 0.30–1.0): from marcasite to arsenopyrite structure
Authors: Perez Christopher J. , Devlin Kasey P. , Skaggs Callista M. , Tan Xiaoyan , Frank Corey E. , Badger Jackson R. , Kang Chang-Jong , Emge Thomas J. , Kauzlarich Susan M. , Taufour Valentin , Kotliar Gabriel , Lapidus Saul H. , Greenblatt Martha
Published: July 2020

FeAs2−xSex exhibits structural transition at x = 0.65, and a low lattice thermal conductivity (0.22 W m−1 K−1) at x = 0.5.
Ambient condition-processing strategy for improved air-stability and efficiency in mixed-cation perovskite solar cells
Authors: Asuo Ivy M. , Gedamu Dawit , Doumon Nutifafa Y. , Ka Ibrahima , Pignolet Alain , Cloutier Sylvain G. , Nechache Riad
Published: July 2020

Fabrication of efficient halide perovskite solar cells under ambient conditions and their stability remain a challenge due to the sensitivity of halide perovskites to moisture, oxygen, light, and temperature.
Self-assembly synthesis of Ag@PANI nanocomposites as a tandem enzyme utilizing a highly efficient label-free SERS method to detect saccharides
Authors: Tang Ru-Yi , Lei Zhang , Weng Yi-Jin , Xia Xue-Min , Zhang Xia
Published: July 2020

Surface Enhanced Raman Scattering (SERS), with good reproducibility and stability, is an analytical testing technique that uses metals or metal nanoparticles as detection substrates, and it can also be used to characterize the information from molecular vibration.
D–A–A′-type asymmetric small molecules based on triphenylamine-diketopyrrolopyrrole/5,6-difluoro-2,1,3-benzothiadiazole backbone for organic photovoltaic materials
Authors: Yin Lunxiang , Yuan Qingqing , Li Yanqin
Published: July 2020

Five novel asymmetric OSMs are designed and synthesized with a tuned terminal group and central core, and the effect of their structure on their photoelectrical properties are investigated.
Structure controlled solvatochromism and halochromic fluorescence switching of 2,2′-bipyridine based donor–acceptor derivatives
Authors: Nagarasu Palaniyappan , Kundu Anu , Pitchaimani Jayaraman , Anthony Savarimuthu Philip , Moon Dohyun , Madhu Vedichi
Published: July 2020

Simple donor–acceptor derivatives were prepared by substituting alicyclic amines into the 2,2′-bipyridine (Bpy) core unit and they exhibited substituent and structure dependent  tunable and switchable fluorescence.
Growth of Cu-BTC MOFs on dendrimer-like porous silica nanospheres for the catalytic aerobic epoxidation of olefins
Authors: Zhou Zihao , Li Xiujuan , Wang Yulin , Luan Yi , Li Xiaoyu , Du Xin
Published: July 2020

DPSNs@Cu-BTC was achieved using dendrimer-like porous silica nanoparticles as a support and as an efficient catalyst for olefin epoxidation.
ent-Atisane diterpenoids: isolation, structure and bioactivity
Authors: Drummond Grace J. , Grant Phillip S. , Brimble Margaret A.
Published: July 2020

This review provides a comprehensive summary of the literature relating toent-atisane diterpenoids spanning the 50 years following their initial discovery.
A light- and heat-driven glycal diazidation approach to nitrogenous carbohydrate derivatives with antiviral activity
Authors: He Huan , Cao Ruiyuan , Cao Ruidi , Liu Xiao-Yu , Li Wei , Yu Di , Li Yuexiang , Liu Miaomiao , Wu Yanmei , Wu Pingzhou , Yang Jin-Song , Yan Yunzheng , Yang Jingjing , Zheng Zhi-Bing , Zhong Wu , Qin Yong
Published: July 2020

A simple glycal diazidation protocol has been developed using light-accelerated and metal-/photocatalyst-free conditions. This method provided entries to a series of new diazido sugar acids that exhibited promising antiviral activity.
Influence of the reducing-end anomeric configuration of the Man9 epitope on DC-SIGN recognition
Authors: de la Cruz Noelia , Ramos-Soriano Javier , Reina José J. , de Paz José L. , Thépaut Michel , Fieschi Franck , Sousa-Herves Ana , Rojo Javier
Published: July 2020

The anomeric configuration of the reducing end of Man9 does not influence the binding to DC-SIGN.
On the mechanism of ophiobolin F synthase and the absolute configuration of its product by isotopic labelling experiments
Authors: Quan Zhiyang , Dickschat Jeroen S.
Published: July 2020

The cyclisation mechanism of ophiobolin F synthase AcldOS and the absolute configuration of its product were investigated by isotopic labelling experiments.
A new family of liquid and solid guanidine-based n-type dopants for solution-processed perovskite solar cells
Authors: Nakayama Hidenori , Schneider Julia A. , Faust Mina , Wang Hengbin , Read de Alaniz Javier , Chabinyc Michael L.
Published: July 2020

A new family of n-type dopants for organic semiconductors is reported. Changing the alkyl chain of these triazabicyclodecene (TBD) dopants alters their physical properties, including thermal stability, and influences their doping efficiency.
Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory
Authors: Wang Chunrui , Shao Junfeng , Chen Fei , Sheng Xiaowei
Published: July 2020

We perform accurate quantum mechanical calculations and analysis for the absorption of ZnPc in the first singlet excited state.
Impacts of carrier trapping and ion migration on charge transport of perovskite solar cells with TiOx electron transport layer
Authors: Li Ling , Jia Pengcheng , Bi Wentao , Tang Yang , Song Bo , Qin Liang , Lou Zhidong , Hu Yufeng , Teng Feng , Hou Yanbing
Published: July 2020

The ion migration in perovskite materials has been extensively studied by researchers, but the charge dynamic distribution caused by ion migration and carrier trapping is partly unclear.
Potential role of medicinal plants and their constituents in the mitigation of SARS-CoV-2: identifying related therapeutic targets using network pharmacology and molecular docking analyses
Authors: Shawky Eman , Nada Ahmed A. , Ibrahim Reham S.
Published: July 2020

Since the outbreak of Coronavirus disease (COVID-19) caused by SARS-CoV-2 in December 2019, there has been no vaccine or specific antiviral medication for treatment of the infection where supportive care and prevention of complications is the current management strategy.
Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene
Authors: Luo Mingming , Liang Zhao , Liu Chao , Qi Xiaopeng , Chen Mingwei , Yang Hui , Liang Tongxiang
Published: July 2020

The various COOR mechanisms on MnN2-doped graphene (MnN2C2: MnN2C2-hex, MnN2C2-opp, MnN2C2-pen) were investigated for the first time.
Photon echoes and two dimensional spectra of the amide I band of proteins measured by femtosecond IR – Raman spectroscopy
Authors: Donaldson Paul. M.
Published: July 2020

New ultrafast 2D-IR-Raman photon echo spectroscopy techniques are introduced and applied to the structural analysis of proteins.
Morphological transitions of active Brownian particle aggregates on porous walls
Authors: Das Suchismita , Chelakkot Raghunath
Published: July 2020

Cluster of aggregated active Brownian particles (ABPs) undergoes morphological transition on porous walls.
Fabrication of magnetic colloidal bicones and their switchable self-assembly
Authors: Li Shanshan , Wang Linna , Liu Bing
Published: July 2020

A simple yet effective method was developed to fabricate bicone-shaped colloidal particles and their magnetically switchable self-assembly was investigated.
Controlled chelation between tannic acid and Fe precursors to obtain N, S co-doped carbon with high density Fe-single atom-nanoclusters for highly efficient oxygen reduction reaction in Zn–air batteries
Authors: Li Hong , Du Kai , Xiang Chensheng , An Pengfei , Shu Xinxin , Dang Yaru , Wu Chenshuo , Wang Jin , Du Wei , Zhang Jintao , Li Shenggang , Tian He , Wang Shuangyin , Xia Haibing
Published: July 2020

Porous carbon with Fe-single-atom nanoclusters was obtained for the ORR by controlled chelation between tannic acid and Fe precursors.
Facile ex situ formation of a LiF–polymer composite layer as an artificial SEI layer on Li metal by simple roll-press processing for carbonate electrolyte-based Li metal batteries
Authors: Sun Seho , Myung Seungcheol , Kim Gaeun , Lee Dongsoo , Son Hyunsu , Jang Minchul , Park Eunkyung , Son Byoungkuk , Jung Yeon-Gil , Paik Ungyu , Song Taeseup
Published: July 2020

A facile and scalable process for the formation of artificial SEI layer is proposed by roll-press Li metal and fluoropolymer. The layer, composed of lithium fluoride and polymers, plays Li protection for highly stable lithium metal batteries.
Developing efficient catalysts for the OER and ORR using a combination of Co, Ni, and Pt oxides along with graphene nanoribbons and NiCo2O4
Authors: Bezerra Leticia S. , Maia Gilberto
Published: July 2020

The present work shows the development of efficient electrocatalysts for OER and ORR based on the combination of Ni and Co oxides with or without NiCo2O4, blended with or without graphene nanoribbons (GNRs) and composed of low content of Pt.
A Cu and Fe dual-atom nanozyme mimicking cytochrome c oxidase to boost the oxygen reduction reaction
Authors: Du Cheng , Gao Yijing , Chen Hengquan , Li Ping , Zhu Shuyun , Wang Jianguo , He Qinggang , Chen Wei
Published: July 2020

Through mimicking cytochrome c oxidase, the fabricated Cu and Fe dual-atom nanozyme exhibits enhanced catalytic performance for the oxygen reduction reaction.
Retraction: Recent advances of metal–metal oxide nanocomposites and their tailored nanostructures in numerous catalytic applications
Authors: Mühlberg Michaela
Published: July 2020

Retraction of ‘Recent advances of metal–metal oxide nanocomposites and their tailored nanostructures in numerous catalytic applications’ by Chaiti Ray and Tarasankar Pal, J. Mater. Chem. A, 2017, 5, 9465–9487, DOI: 10.1039/C7TA02116J.
A facile and novel design of multifunctional electronic skin based on polydimethylsiloxane with micropillars for signal monitoring
Authors: Zhang Songyue , Lin Chuanchuan , Xia Zengzilu , Chen Maowen , Jia Yile , Tao Bailong , Li Shunbo , Cai Kaiyong
Published: July 2020

This work provides a facile and novel design of multifunctional electronic skin with micropillars for monitoring human body movements, temperature changes, and spatial resolution, highlighting its great potential in personalized medicine.
Rare-earth-free zinc aluminium borate white phosphors for LED lighting
Authors: Gaffuri P. , Salaün M. , Gautier-Luneau I. , Chadeyron G. , Potdevin A. , Rapenne L. , Appert E. , Consonni V. , Ibanez A.
Published: July 2020

A novel family of rare-earth-free white phosphors was synthesized by the polymeric precursor method, based on the trapping of molecular emitters in a zinc aluminium borate matrix, resulting in an intense and easily tuneable photoluminescence.
Effect of solvent vapour annealing on bismuth triiodide film for photovoltaic applications and its optoelectronic properties
Authors: Pandian Muthu Gomathy M. , Khadka Dhruba B. , Shirai Yasuhiro , Umedov Shodruz , Yanagida Masatoshi , Subashchandran Shanthi , Grigorieva Anastasia , Miyano Kenjiro
Published: July 2020

The annealing ambient conditions affect the morphology and optoelectronic quality of bismuth triiodide film and hence impact on the photovoltaic device parameters.
Multi-material 3D microstructures with photochemically adaptive mechanical properties
Authors: Gernhardt Marvin , Frisch Hendrik , Welle Alexander , Jones Robert , Wegener Martin , Blasco Eva , Barner-Kowollik Christopher
Published: July 2020

Multi-material 3D microstructures with photochemically adaptive mechanical properties are fabricated and we explore how their photo-responsiveness is related to the parameters that are used during their creation via 3D laser lithography.
Correlating structural changes with the photophysics of terrylenediimide films during spontaneous annealing
Authors: Powers-Riggs Natalia E. , Schlesinger Itai , Wasielewski Michael R.
Published: July 2020

Films of consisting of a rigid extended aromatic surface and long alkyl chains to undergo structural rearrangement at room temperature. The slow timescale allows us to monitor the relationship of structure and photophysical behavior.
Erianin suppresses hepatocellular carcinoma cells through down-regulation of PI3K/AKT, p38 and ERK MAPK signaling pathways
Authors: Yang Liang , Hu Yue , Zhou Guanbao , Chen Qi , Song Zhenshun
Published: July 2020

Background: Hepatocellular carcinoma (HCC) is the dominant pathological type of primary liver cancer and no effective methods are available for its treatment. Erianin is a natural product extracted from Dendrobium, which possesses multiple pharmacological activities, including antioxidative and antitumor activity.

Objective: To evaluate the anti-HCC activities of erianin and explore its underlying mechanism.

Methods: MTT assay and Crystal Violet staining assay were used to select the non-toxic concentrations for the subsequent experiments. The colony formation assay and PCNA fluorescent staining were used to investigate the antiproliferative effects of erianin on human SMMC-7721 and HepG2 cells. Wound healing and transwell test were used to analyze cell migration and invasion. Caspase3 and Tunel staining were used to detect apoptosis. Western blot was used to examine the expression levels of proteins associated with invasion and key proteins in the phosphatidylinositol-3-kinase/protein kinase B (PI3K/Akt), p38 and ERK mitogen-activated protein kinase (MAPK) signaling pathways.

Results: Erianin inhibited HCC cell proliferation in a dose-dependent manner. Decreased migration rate and invaded cells were observed with erianin supplement. The expression of invasion-associated proteins in the erianin group was also down-regulated. Besides, more apoptotic cells were observed after erianin treatment. For the molecular mechanism, erianin inhibited the phosphorylation of Akt, ERK and P38 in the PI3K/Akt and ERK/P38 pathway.

Conclusion: We demonstrated, for the first time, that erianin inhibited the proliferation, migration, invasion and induced the apoptosis of HCC through PI3K/Akt, p38 and ERK MAPK signaling pathway, indicating that erianin is a promising agent for the HCC treatment.
Évaluation multicritère des performances socio-économiques et environnementales de systèmes viticoles et de scénarios de transition agroécologique
Authors: Aouadi Nawel , Macary Francis , Alonso Ugaglia Adeline
Published: July 2020

Le défi majeur du monde agricole aujourd’hui est de réduire de façon drastique l’usage des pesticides tout en maintenant un niveau de rendement, de qualité et de rentabilité satisfaisant. Dans le cadre d’un projet de recherche, nous avons étudié l’usage des produits phytosanitaires dans le Bordelais. Nous avons ensuite évalué les performances des systèmes viticoles existants afin de construire des scénarios de changement de pratiques pour réduire le recours aux pesticides, et préserver l’environnement et la santé humaine. Trente-huit viticulteurs pratiquant différents modes de conduite ont été interrogés. Les systèmes ont été évalués en utilisant deux méthodes d’analyse multicritère d’aide à la décision appartenant à la famille des méthodes ELECTRE : ELECTRE Tri-C et ELECTRE III. Sept critères d’évaluation ont été retenus, dont trois pour les performances socioéconomiques (rentabilité économique, charge de travail, complexité du système viticole) et quatre pour les performances environnementales (pression phytosanitaire, écotoxicité des pesticides, pratiques agroécologiques, niveau de la dérive des produits). Trois scénarios de changement de pratiques ont été construits en intégrant les bonnes pratiques identifiées sur le terrain : un scénario conventionnel raisonné optimisé (scénario Raisonné-Max) ; deux scénarios en démarche agroécologique : Agroécologie (avec usage optimisé de produits de synthèse) et Agroécologie-Bio (sans produits de synthèse). ELECTRE Tri-C a permis d’affecter chaque système viticole ainsi que les trois scénarios dans l’une des quatre catégories prédéfinies de performance. Puis ELECTRE III les a classés dans chaque catégorie. On note une supériorité de la performance socio-éco-environnementale des scénarios agroécologiques et des systèmes biologiques. Cela tient principalement à un niveau de valorisation de la production plus élevé dans ces systèmes et à un niveau de pression phytosanitaire plus faible lié aux pratiques plus favorables au renforcement de la biodiversité. Ces résultats axés sur des démarches concrètes et réalistes constituent des modèles adaptables à des exploitations viticoles conventionnelles.
Compétences et formations dans le nucléaire : le nerf de la guerre
Authors: Violleau Évelyne , Defay Anne-Sophie
Published: July 2020

En rassemblant sur le territoire français l’ensemble des acteurs impliqués dans la technologie nucléaire, la filière française bénéficie d’une maîtrise complète des métiers et des savoir-faire. Troisième filière industrielle du pays, pourvoyeuse de 220 000 emplois non délocalisables, l’avenir de l’industrie nucléaire repose notamment sur le maintien et le renouvellement des compétences tout au long de la chaîne de valeur, alors qu’elle attend de l’État une visibilité sur le renouvellement du parc nucléaire d’ici mi-2021.
Supply chain et numérique : duo d’enfer
Authors: Thévenon Jean-Bernard
Published: July 2020

Parler de supply chain ou de chaîne logistique dans le numérique, c’est évoquer immédiatement les plateformes B2B et deux concepts en particulier : l’entreprise étendue et la continuité numérique, et, en filigrane, la question des interfaces. Le point sur les actions mises en œuvre.