bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands
Authors: Elek Milica , Djokovic Nemanja , Frank Annika , Oljacic Slavica , Zivkovic Aleksandra , Nikolic Katarina , Stark Holger 
Published: February 2021

AbstractDopamine is an important neurotransmitter in the human brain and its altered concentrations can lead to various neurological diseases. We studied the binding of novel compounds at the dopamine D2 (D2R) and D3 (D3R) receptor subtypes, which belong to the D2‐like receptor family. The synthesis, in silico, and in vitro characterization of 10 dopamine receptor ligands were performed. Novel ligands were docked into the D2R and D3R crystal structures to examine the precise binding mode. A quantum mechanics/molecular mechanics study was performed to gain insights into the nature of the intermolecular interactions between the newly introduced pentafluorosulfanyl (SF5) moiety and D2R and D3R. A radioligand displacement assay determined that all of the ligands showed moderate‐to‐low nanomolar affinities at D2R and D3R, with a slight preference for D3R, which was confirmed in the in silico studies. N‐{4‐[4‐(2‐Methoxyphenyl)piperazin‐1‐yl]butyl}‐4‐(pentafluoro‐λ6‐sulfanyl)benzamide (7i) showed the highest D3R affinity and selectivity (pKi values of 7.14 [D2R] and 8.42 [D3R]).
Altered patterns of brain dynamics linked with body mass index in youth with autism
Authors: Kupis Lauren , Goodman Zachary T. , Kircher Leigha , Romero Celia , Dirks Bryce , Chang Catie , Nomi Jason S. , Uddin Lucina Q. 
Published: February 2021

AbstractChildren with autism spectrum disorder (ASD) have higher rates of overweight and obesity (OWOB) compared with typically developing (TD) children. Brain functional connectivity differences have been shown in both ASD and OWOB. However, only one study to date has examined ASD and OWOB concurrently, so little is known regarding the neural mechanisms associated with the higher prevalence of OWOB and its behavioral impacts in ASD. We investigated co‐activation patterns (CAPs) of brain regions identified by independent component analysis in 129 children and adolescents between 6 and 18 years of age (n = 68 ASD). We examined the interaction between body mass index (BMI) and diagnosis in predicting dynamic brain metrics (dwell time, DT; frequency of occurrence, and transitions between states) as well as dimensional brain‐behavior relationships. The relationship between BMI and brain dynamics was moderated by diagnosis (ASD, TD), particularly among the frequency of CAP 4, characterized by co‐activation of lateral frontoparietal, temporal, and frontal networks. This pattern was negatively associated with parent‐reported inhibition skills. Children with ASD had shorter CAP 1, characterized by co‐activation of the subcortical, temporal, sensorimotor, and frontal networks, and CAP 4 DTs compared with TD children. CAP 1 DT was negatively associated with cognitive flexibility, inhibition, social functioning, and BMI. Cognitive flexibility moderated the relationship between BMI and brain dynamics in the visual network. Our findings provide novel evidence of neural mechanisms associated with OWOB in children with ASD. Further, poorer cognitive flexibility may result in increased vulnerability for children with ASD and co‐occurring OWOB.Lay SummaryObesity is a societal epidemic and is common in autism, however, little is known about the neural mechanisms associated with the higher rates of obesity in autism. Here, we find unique patterns of brain dynamics associated with obesity in autism that were not observed in typically developing children. Further, the relationship between body mass index and brain dynamics depended on cognitive flexibility. These findings suggest that individuals with autism may be more vulnerable to the effects of obesity on brain function. Autism Res 2021, 14: 873–886. © 2021 International Society for Autism Research, Wiley Periodicals LLC.
Machine learning applied for metabolic flux‐based control of micro‐aerated fermentations in bioreactors
Authors: Mesquita Thiago J. B. , Campani Gilson , Giordano Roberto C. , Zangirolami Teresa C. , Horta Antonio C. L. 
Published: February 2021

AbstractVarious bio‐based processes depend on controlled micro‐aerobic conditions to achieve a satisfactory product yield. However, the limiting oxygen concentration varies according to the micro‐organism employed, while for industrial applications, there is no cost‐effective way of measuring it at low levels. This study proposes a machine learning procedure within a metabolic flux‐based control strategy (SUPERSYS_MCU) to address this issue. The control strategy used simulations of a genome‐scale metabolic model to generate a surrogate model in the form of an artificial neural network, to be used in a micro‐aerobic fermentation strategy (MF‐ANN). The meta‐model provided setpoints to the controller, allowing adjustment of the inlet air flow to control the oxygen uptake rate. The strategy was evaluated in micro‐aerobic batch cultures employing industrial Saccharomyces cerevisiae yeast, with defined medium and glucose as the carbon source, as a case study. The performance of the proposed control scheme was compared with a conventional fermentation and with three previously reported micro‐aeration strategies, including respiratory quotient‐based control and constant air flow rate. Due to maintenance of the oxidative balance at the anaerobiosis threshold, the MF‐ANN provided volumetric ethanol productivity of 4.16 g·L−1·h−1 and a yield of 0.48 gethanol.gsubstrate−1, which were higher than the values achieved for the other conditions studied (maximum of 3.4 g·L−1·h−1 and 0.35–0.40 gethanol·gsubstrate−1, respectively). Due to its modular character, the MF‐ANN strategy could be adapted to other micro‐aerated bioprocesses.
Exploring business models for sustainability: A bibliographic investigation of the literature and future research directions
Authors: Preghenella Nadia , Battistella Cinzia 
Published: February 2021

AbstractThis study aims to review the state of the art on the topic of business models for sustainability. The paper screens 1744 peer‐reviewed papers with no temporal limitation and undertakes three stages of literature review analysis of a final set of 134 papers with a combination of systematic, bibliometric and multivariate techniques. The first output is the identification of six wide different but interconnected research streams of business model for sustainability: namely, elements and structure; applications; different types of business model for sustainability; transition process; circularity as sustainability; and technical aspects of innovation. A theoretical framework that allows to understand the themes explored by the literature so far and gives an interpretation of the evolution of the literature has been produced. Finally, the analysis provides opportunities and research directions for future research. The paper originality lies in providing the first co‐citation analysis of business models for sustainability with a descriptive and critical study by identifying main research trends and relevant gaps in the literature and by providing future research directions.
Cu(II)‐Binding N‐Terminal Sequences of Human Proteins
Authors: Frączyk Tomasz 
Published: February 2021

AbstractProteins anchor copper(II) ions mainly by imidazole from histidine residues located in different positions in the primary protein structures. However, the motifs with histidine in the first three N‐terminal positions (His1, His2, and His3) show unique Cu(II)‐binding properties, such as availability from the surface of the protein, high flexibility, and high Cu(II) exchangeability with other ligands. It makes such sequences beneficial for the fast exchange of Cu(II) between ligands. Furthermore, sequences with His1 and His2, thus, non‐saturating the Cu(II) coordination sphere, are redox‐active and may play a role in Cu(II) reduction to Cu(I). All human protein sequences deposited in UniProt Knowledgebase were browsed for those containing His1, His2, or His3. Proteolytically modified sequences (with the removal of a propeptide or Met residue) were taken for the analysis. Finally, the sequences were sorted out according to the subcellular localization of the proteins to match the respective sequences with the probability of interaction with divalent copper.
Covid‐19 laryngectomized patients care, on field experience, and considerations
Authors: Ricciardiello Filippo , Caraglia Michele , Romano Gian Marco , Longo Giuseppe , Russo Giuseppe , Mazzone Salvatore , Accardo Nunzio , Abate Teresa , Oliva Flavia , Motta Giovanni , Bocchetti Marco 
Published: February 2021

AbstractLaryngectomized patients showed an unconventional response to SARS‐CoV‐2 viral infection. Here, we describe five different patient cases along with our interpretation of the phenomena and suggestions for their safe management.
Efficient Oxygen Evolution Electrocatalyst by Incorporation of Nickel into Nanoscale Dicobalt Boride
Authors: Schuch Jona , Klemenz Sebastian , Schuldt Patrick , Zieschang Anne‐Marie , Dolique Stephanie , Connor Paula , Kaiser Bernhard , Kramm Ulrike I. , Albert Barbara , Jaegermann Wolfram 
Published: February 2021

AbstractRecently, transition metal borides attracted increased attention as electrocatalysts for the oxygen evolution reaction. Here, we show how the incorporation of nickel into nanoscale dicobalt boride results in an improvement of the activity and stability of the catalyst in alkaline electrolytes. The borides are obtained by a one‐step solution synthesis, calcined, and characterized by X‐ray diffraction and scanning electron microscopy. For(Co1‐xNix)2B (x=0, 0.1, 0.2, 0.3, 0.4, and 0.5), (Co0.9Ni0.1)2B shows the best performance with an overpotential of η=371 mV at 10 mA cm−2 in 1 M KOH. Normalization to the electrochemical surface area shows a clear dependence on the activity with rising nickel content. X‐ray photoelectron spectroscopy reveals that the catalyst is modified under reaction conditions and indicates that CoOOH and Ni(OH)2 are formed as active surface species. Flame atomic absorption spectroscopy (F‐AAS) measurements show that no cobalt is dissolved during the electrochemical investigations, but the nickel concentration is increased on the surface of the catalyst as follows from XPS measurements after the electrochemical investigation.
Highly Stable Ultrafine Boron‐Doped NiCo@Carbon Nanoparticles as a Robust Electrocatalyst for the Hydrogen Evolution Reaction
Authors: Adegbemiga Yusuf Bashir , Xie Meng , Yaseen Waleed , Judith Oluigbo Chidinma , Wei Wei , Xu Yuanguo , Xie Jimin 
Published: February 2021

AbstractDeveloping robust, stable, low‐cost, and highly active environmentally friendly electrocatalysts for the hydrogen evolution reaction (HER) is necessary for realizing alternative clean energy sources. We prepared highly stable ultrafine NiCo@boron‐doped carbon (NiCo@BC) by using a simple reduction method. As an excellent and highly stable HER electrocatalyst, the as‐prepared NiCo@BC 500 °C nanoparticle catalyst displays a satisfying HER performance, delivering a low geometrical overpotential of 209 mV at 10 mA cm−2 current density, a small Tafel slope of 60 mV dec−1, and an outstanding time‐dependent stability after 200 hours in an alkaline solution, which is one of the best reported B‐doped HER electrocatalysts. The outstanding catalytic activity arises from synergetic relationships between B‐doped carbon and NiCo, coexisting in the as‐prepared hybrid product with the crystalline nature of the hybrid NiCo@BC products bearing plentiful catalytically active sites and good electrical conductivity. The promising combination of robust stability, high catalytic performance, and a simplistic preparation approach provides a new‐type of electrocatalyst for clean energy technologies.
Electrochemical Characterization of Bis‐Cobalt Hexaphyrin: A Selective Electrocatalyst for the Two‐Electron Reduction of Oxygen in Acid Media
Authors: Ye Lina , Fang Yuanyuan , Ou Zhongping , Feng Ru , Chen Minyuan , Guo Rui , Kadish Karl M. 
Published: February 2021

AbstractA bis‐cobalt(II) hexaphyrin was synthesized and characterized as to its electrochemical and spectroelectrochemical properties in nonaqueous media. The examined compound is represented as HexaPyCo2 where HexaPy represents an expanded macrocycle containing six pyrroles and six meso‐2,6‐difluorophenyl substituents. Three or four reductions can be observed for the bis‐cobalt hexaphyrin depending upon the solvent. The first two reductions are reversible and well separated in PhCN (E1/2=−0.50 and −0.90 V) or CH2Cl2 (E1/2=−0.52 and −0.87 V) containing 0.1 M TBAP. This contrasts with what is observed in pyridine where the first two one‐electron additions are overlapped in potential and occur at an apparent E1/2=−0.73 V vs SCE. The third and fourth reductions of the bis‐cobalt(II) hexaphyrin are irreversible and coupled to chemical reactions in PhCN or CH2Cl2 but well‐defined one‐electron transfers are seen in pyridine where the 250 mV difference between reversible E1/2 values (−1.28 and −1.53 V) matches almost perfectly with a 240 mV separation in potentials between the third and fourth reductions of a related bis‐Cu(II) hexaphyrin under the same solution conditions. The oxygen reduction reaction (ORR) was also investigated using HexaPyCo2 as a catalyst in 1.0 M HClO4. The results of rotating‐disk and rotating‐ring‐disk voltammetry show that the bis‐cobalt hexaphyrin is a selective catalyst for the 2‐electron ORR and gives 95 % H2O2 as the product in acid media.
Transition‐Metal‐Catalyzed Synthesis of Chiral Allylboronates†
Authors: Ming Wenbo , Liu Xiaocui , Mao Lujia , Gu Xiao , Ye Qing 
Published: February 2021

AbstractSince the pioneering work on Cr(III)‐catalyzed enantioselective [4+2]/allylboration reported by Hall and co‐workers, a variety of catalytic methodologies for the asymmetric allylic borylation reactions have been developed to provide chiral allylboronates bearing a wide range of functional groups. This review article describes recent advances in transition‐metal catalyzed preparation of chiral allylboronates, especially on those in the past three years, and with the emphasis on the aspect of asymmetric catalysis. According to the mechanism of achieving the chemo‐, regio‐, stereo‐ and enantioselectivities, the discussion is divided in two parts: substrate‐controlled and catalyst‐controlled synthesis.
A Computational Study of Asymmetric Hydrogenation of 2‐Phenyl Acrylic Acids Catalyzed by a Rh(I) Catalyst with Ferrocenyl Chiral Bisphosphorus Ligand: The Role of Ion‐Pair Interaction†
Authors: Fan Xiangru , Zheng Lini , Yang Yuhong , Dong Xiu‐Qin , Zhang Xumu , Chung Lung Wa 
Published: February 2021

Main observation and conclusionAsymmetric hydrogenation reaction is one of the most efficient synthetic methods to form useful chiral compounds for synthetic chemistry, medicinal chemistry and material chemistry. Generally, the enantioselectivity of many hydrogenation reactions is controlled by steric hindrance between the chiral ligand and substrate. Recently, Zhang group developed a highly asymmetric hydrogenation of 2‐aryl and 2‐alkyl acrylic acids catalyzed by a Rh(I) catalyst with a chiral Wudaphos ligand. The excellent enantioselectivity of this asymmetric reaction was proposed to be controlled by ion‐pair interaction between the substrate and chiral ligand. In this study, a systematic density functional theory study has been carried out to investigate the reaction mechanism and origin of the enantioselectivity. Our computational results suggest that this reaction follows the classic mechanism involving oxidative addition of H2, migratory insertion and reductive elimination. Different from the C=C coordination to the metal in the common oxidative addition step, our study found that the chelation of the carboxyl group of the substrate to the cationic Rh(I) metal is more favorable in this oxidative addition step. The high enantioselectivity is proposed to be dictated by a better catalyst/substrate geometric complementarity in the major pathway to have less distortion of the catalyst for a strong ion‐pair interaction.
Chiral Phosphoric Acid Catalyzed Asymmetric Synthesis of Axially Chiral Compounds†
Authors: Da Bing‐Chao , Xiang Shao‐Hua , Li Shaoyu , Tan Bin 
Published: February 2021

AbstractThe well‐defined conformational properties of axially chiral compounds bring extraordinary values to an assortment of bioactive molecules, advanced materials, organocatalysts as well as chiral ligands in asymmetric transformations. The demonstrated usefulness and untapped potential of axially chiral structural motifs stimulate increasing efforts to develop novel and efficient approaches for their preparation. In this regard, the chiral phosphoric acids broadly used in asymmetric Brønsted acid catalysis have shown high relevance for atroposelective synthesis as well. Our strong interest in reaction chemistry of atropisomers has established a rewarding research programme in our group. The course of studies will be recounted in this Account, with discussion focused on the use of chiral phosphoric acids to catalyze construction of several key axially chiral structures such as BINAM, BINOL, NOBIN, arylquinones, SPINOL, arylpyrrole analogues and axially chiral alkenes.
What is the most favorite and original chemistry developed in your research group?Organocatalytic asymmetric arene C—H functionalization.What is the most important personality for scientific research?Persistence, smart thinking.What are your hobbies?Playing basketball, playing card.What's your favorite book(s)?The Ordinary World by the famous Chinese writer Yao Lu.Who influences you mostly in your life?My parents and my supervisors Prof. Guofu Zhong and Carlos F. Barbas III.How do you supervise your students?I advise my students to work smartly and work hard.
Effectiveness and safety of single transseptal ablation for atrial fibrillation in real‐word practice
Authors: Park Yoon Jung , Yu Hee Tae , Kim Tae‐Hoon , Uhm Jae‐Sun , Joung Boyoung , Lee Moon‐Hyoung , Pak Hui‐Nam 
Published: February 2021

AbstractBackgroundWe have previously reported that unilateral groin‐single transseptal (ST) ablation in patients with paroxysmal atrial fibrillation (AF) was safe and significantly reduced patient discomfort compared with bilateral groin‐double transseptal (DT) ablation.HypothesisIn the present study, we hypothesized that ST ablation would be as effective and safe as DT ablation in real‐world practice like previous study. Among the 1765 consecutive patients in the Yonsei AF ablation cohort from October 2015 to January 2020, 1144 patients who underwent radiofrequency ablation were included for the analysis. Among them, 450 underwent ST ablation and 694 underwent DT ablation.ResultsThe total procedure time, ablation time, and fluoroscopy time were longer in the ST group than in the DT group (p < .05 for all). The hospital stay after catheter ablation was 1.3 ± 1.1 days which was longer in DT group than ST group (p = .001). No significant difference was observed in the complication rate (p = .263) and AF‐free survival rate (log‐rank p = .19) between the groups. However, after excluding patients who used antiarrhythmic drugs when AF recurred, the AF‐free survival rates were lower in the DT group than in the ST group before and after propensity score matching (log‐rank p = .026 and .047, respectively).ConclusionAlthough the ST approach increases the procedure time compared with the DT approach owing to the need for more frequent catheter exchanges, the ST approach is a feasible and safe strategy for AF ablation in terms of rhythm outcomes and risk of complications.
Gastroesophageal reflux disease: A risk factor for laryngeal squamous cell carcinoma and esophageal squamous cell carcinoma in the NIH‐AARP Diet and Health Study cohort
Authors: Wang Shao‐Ming , Freedman Neal D. , Katki Hormuzd A. , Matthews Charles , Graubard Barry I. , Kahle Lisa L. , Abnet Christian C. 
Published: February 2021

BackgroundPrior studies have suggested that gastroesophageal reflux disease (GERD) may be associated with risk of squamous cancers of the larynx and esophagus; however, most of these studies have had methodological limitations or insufficient control for potential confounders.MethodsWe prospectively examined the association between GERD and esophageal adenocarcinoma (EADC), esophageal squamous cell carcinoma (ESCC), and laryngeal squamous cell carcinoma (LSCC) in 490,605 participants of the NIH‐AARP Diet and Health Study cohort who were 50‐71 years of age at baseline. Exposure to risk factors were obtained from the baseline questionnaire. GERD diagnosis was extracted among eligible participants via linkage to Medicare diagnoses codes and then multiply imputed for non–Medicare‐eligible participants. Hazard ratios (HRs) and 95% CIs of GERD were computed using Cox regression.ResultsFrom 1995 to 2011, we accrued 931 cases of EADC, 876 cases of LSCC, and 301 cases of ESCC in this cohort and estimated multivariable‐adjusted HRs of 2.23 (95% CI, 1.72‐2.90), 1.91 (95% CI, 1.24‐2.94), and 1.99 (95% CI, 1.39‐2.84) for EADC, LSCC, and ESCC, respectively. The associations were independent of sex, smoking status, alcohol intake, and follow‐up time periods. We estimated that among the general population in the United States, 22.04% of people aged 50‐71 years suffered from GERD. Using risk factor distributions for the United States from national survey data, 16.92% of LSCC cases and 17.32% of ESCC cases among individuals aged 50‐71 years were estimated to be associated with GERD.ConclusionGERD is a common gastrointestinal disorder, but future prospective studies are needed to replicate our findings. If replicated, they may inform clinical surveillance of GERD patients and suggest new avenues for prevention of these malignancies.
Photometric and colorimetric analysis of light emitting diode luminaires for interior lighting design
Authors: Moyano David B. , Moyano Silvia B. , López Miguel G. , Aznal Alejandro S. , González L. Roberto A. 
Published: February 2021

AbstractLight emitting diode (LED) lighting is increasing in popularity because it has many advantages over incandescent lamps such as energy efficiency, robustness, longevity, and good stability over time. The aim of this study was to check the color parameters, efficiency, and effectiveness of LED lamps used for indoor lighting to ensure that the luminaires sampled complied with the labeling requirements. The tests were carried out according to the standard UNE‐EN 13032‐4:2016 by determining the angular distribution of illuminance of the lamps in a photometric laboratory, minimizing the incidence of detection of reflections and stray light, and using the parameters of 15 LED lights collected by inspectors of the Ministry of Consumer Affairs of Castilla la Mancha. The samples were acquired randomly from various commercial establishments. The analysis of the results allowed us to verify that the LED lights complied with the current regulations.
Multitime Distribution in Discrete Polynuclear Growth
Authors: Johansson Kurt , Rahman Mustazee 
Published: February 2021

AbstractWe study the multitime distribution in a discrete polynuclear growth model or, equivalently, in directed last‐passage percolation with geometric weights. A formula for the joint multitime distribution function is derived in the discrete setting. It takes the form of a multiple contour integral of a block Fredholm determinant. The asymptotic multitime distribution is then computed by taking the appropriate KPZ‐scaling limit of this formula. This distribution is expected to be universal for models in the Kardar‐Parisi‐Zhang universality class. © 2021 The Authors. Communications on Pure and Applied Mathematics published by Wiley Periodicals LLC.