bluuebunny/crossref_metadata_2025_split huggingface dataset:
Conformational Selection and Induced Fit: The Behavior of Two Homologous Proteases
Authors: Maus Hannah , Hinze Gerald , Hammerschmidt Stefan J. , Schirmeister Tanja , Basché Thomas 
Published: September 2023

AbstractProtein‐ligand interactions are crucial for many cellular processes, with details of the binding mechanism being discussed as essential for biological functions. Interestingly, protein binding often involves conformational changes between two or more states, whereby different binding mechanisms are possible even with a simple two‐state description. Two models are widely used to portray protein‐ligand interactions: Induced fit and conformational selection. However, distinguishing them experimentally is challenging. Single‐molecule Förster resonance energy transfer (smFRET) has emerged as a powerful tool to resolve structural dynamics at the level of single proteins. Here, we investigated immobilized Zika virus (ZIKV) and dengue virus (DENV2) NS2B‐NS3 proteases using smFRET to compare their conformational changes upon binding to competitive small molecule inhibitors. The analysis of the smFRET data allowed us to distinguish between induced fit and conformational selection models and assign the binding mechanism from the kinetic parameters obtained. Although DENV and ZIKV protease are proteins with high structural similarities, our results reveal that they have opposite binding mechanisms for competitive ligands. While the protein‐ligand interaction in the ZIKV protease follows an induced fit mechanism, the DENV protease follows the conformational selection mechanism.
Numerical prediction of fire dynamics and the safety zone in large‐scale multiple pool fire in a dike using flamelet model
Authors: Nemalipuri Pruthiviraj , Singh Vasujeet , Vitankar Vivek , Das Harish Chandra , Pradhan Malay Kumar 
Published: September 2023

AbstractThis research aims to develop a computational fluid dynamics (CFD) methodology for estimating the safety zone around a dike with multiple pool fire (MPF). This study predicts the safety zone and burning characteristics of heptane MPF inside a square dike in calm wind and worst‐case crosswind situations using unsteady simulations. The heptane MPF is modelled using flamelet approach with large eddy simulation (LES) turbulence model incorporating the soot generation. Discrete ordinates and Moss–Brookes model estimate the effect of participating medium radiation on prediction of safety distance and soot production. The discretization is incorporated using an isotropic trimmed cell mesher with local refinement to resolve the flame characteristics in Simcenter STAR CCM+. An extensive grid‐independence study has been executed to find the optimal mesh. The flame temperature and O2 and CO2 mass fraction predictions in calm wind conditions are in good agreement with the experimental findings of Koseki and Yumoto and the maximum flame temperature predictions are within 2.8% error. The safety zone is predicted using the estimated radiative heat flux. The effect of different ordinate sets (angular discretization S4, S6, and S12) approach on safety distance prediction is investigated. The validated grid independent CFD model combined with flamelet generated manifold model and LES turbulence model is proposed to predict the safety zone for industrial MPF in crosswind scenarios, thereby preventing human fatalities and property loss.
Modification of VPO4 with carbon and 3DG for high performance lithium‐ion battery anode
Authors: Hu Lizhen , Gao Nengshuang , Huang Bin , Yu Hesheng , Chen Quanqi 
Published: September 2023

AbstractLithium‐ion batteries (LiBs) are one of the most promising energy storage devices. However, the large‐scale application of LiBs is limited by their electrochemical properties. In this study, we built a three‐dimensional (3D) conductive network structure with carbon and 3DG coating VPO4 (VPO4@C@3DG) via a one‐pot hydrothermal method with subsequent high‐temperature annealing. The effects of the content of three‐dimensional porous graphene (3DG) on the crystal structure, morphology, and electrochemical properties of VPO4/C are investigated using characterization and electrochemical test techniques. The SEM images show that the size of sphere‐like particles of VPO4@C@3DG composite with 20 wt.% of 3DG (VPO4@C@3DG‐20) is the smallest in all samples. In addition, the electrochemical experimental results reveal that VPO4@C@3DG‐20 exhibits the best cycling and rate performance compared to other VPO4@C@3DG composites. Specifically, VPO4@C@3DG‐20 achieves an initial charge capacity of 601.2 mAh g−1 at 0.2 C (110 mA g−1) and keeps at 354 mAh g−1 at the 100th cycle. This is because the introduction of 20 wt.% 3DG graphene inhibits the growth and aggregation of the particles, thus shortening the diffusion path of Li+. In addition, the 3D conducting network structure boosts the conductivity of the materials and buffers the volume variation resulting from the charging/discharging process.
Solvatochromic Properties of (Iso)quinolylpyrrole‐Boron Difluoride Complexes Bearing an N,N‐Diphenylanilinyl Group and Its Regiochemical Effect
Authors: Nakano Takeo , Fujikawa Shigenori 
Published: September 2023

AbstractAsymmetric boron complexes composed of (iso)quinolyl‐pyrrole ligands possessing a triphenylamine unit on the (iso)quinoline or pyrrole moieties were systematically prepared. Their optical properties were investigated in various organic solvents, and they showed solvatochromic properties, which were influenced by the π‐structure of the ligands and the position of the electron‐donor group. The degrees of changes in the emission color changed significantly between regioisomeric chromophores 1 and 2. In this study, the solvatochromic properties of the compounds were investigated and described using both experimental and computational results.
DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)
Authors: Chakkarapani Nandhini , Madhukar Hemamalini , Venkatachalam Rajakannan 
Published: September 2023

AbstractComputational modelling and simulation have made it possible to considerably advance in the exploration of conformational and dynamical features of the desired compound. It not only assists in the interpretation of the experimental result, but also to provide insights about the internal motions of the molecule at the atomic level. In this work, Density Functional Theory calculations are performed to replicate the experimental electronic structure of 2C4H5ClN4.C4H6O4, and its nature is discussed in detail. The B3LYP/6‐311++G(d,p) basis set applied to evaluate the optimal structure characteristics resulted in revealing the corresponding chemical, physical, and biological properties of the molecule. The energy exchange between the contributor and receiver are examined by Natural Bond Orbital analysis. Based on frontier molecular orbitals analysis, the obtained minimum energy gap (0.199 eV) value ensures the stability of the title compound. The molecular electrostatic potential mapping predicts the electrophilic and nucleophilic charge distributions on the molecule. The 3D topology of the crystal packing is analyzed and interpreted via the energy‐framework simulation studies using CystalExplorer software. Through the In‐silico‐ADME calculations, the drug‐likeness and physicochemical properties of the molecule is predicted. Furthermore, the molecular docking studies are used to determine the bioactivity and anti‐diabetic properties of the title compound.
Maize leaf angle genetic gain is slowing down in the last decades
Authors: Elli Elvis F. , Edwards Jode , Yu Jianming , Trifunovic Slobodan , Eudy Douglas M. , Kosola Kevin R. , Schnable Patrick S. , Lamkey Kendall R. , Archontoulis Sotirios V. 
Published: September 2023

AbstractQuantifying historical changes in maize leaf angle and factors affecting it can enhance our understanding of canopy architecture and light capture, and hence crop productivity. Our objectives were to (1) quantify leaf angle genetic gain per canopy position in Bayer's legacy maize (Zea mays L.) hybrids; (2) dissect the contribution of breeding from plant density on historical changes in leaf angle; and (3) synthesize our findings with literature to determine leaf angle changes over a century of breeding. We measured leaf angle in 78 maize hybrids released between 1980 and 2020 across eight environments in the US Corn Belt. We found that new hybrids had on average 6° more erect leaves than old hybrids. The leaf angle genetic gain (toward more erect leaves) was on average 0.08% year−1 for the middle canopy leaves and eightfold larger for the flag leaf. Our results revealed a synergistic effect with similar contributions of maize breeding and plant density on historical leaf angle changes in the middle canopy. However, changes in the bottom and top canopy leaves were due to breeding. Our results, combined with literature, revealed consistent trends toward more vertical leaves over a century of maize breeding, but the leaf angle genetic gain is slowing down in the last decades. This suggests that leaf angle may have reached near‐optimum levels and that multiple ways to maintain the grain yield genetic gain have been functioning in maize breeding. Our study provides prospects to inform breeders and crop modelers to better understand maize leaf architecture and crop yields.
E, S, and G, not ESG: Heterogeneous effects of environmental, social, and governance disclosure on green innovation
Authors: Yang Chong , Yang Ruilu , Zhou Yang , Liu Zhiying 
Published: September 2023

AbstractChina's environmental governance exhibits a significant imbalance with its economic development. To enhance the “green” and sustainable practices of enterprises, employing environmental, social, and governance (ESG) principles is imperative. The literature examining the correlation between ESG and green innovation (GI) lacks detailed clarity and obscures the different effects of each dimension. Inefficient resource allocation may also result from ignoring the distinct implementation costs associated with each dimension of ESG. Such problems eventually hinder the guidance of corporate practices. Therefore, the promoting or inhibiting effects stemming from each of these dimensions warrant further study. In this paper, we use data from A‐share listed companies in China for the years 2004 to 2020 to investigate the mechanism that links the E, S, and G dimensions of ESG with GI from an externality perspective. We prove a linear or U‐shaped relationship between the E or S dimension and GI, and we explore the mediating effect of financing constraints on these relationships. We compare these dimensions under a unified theoretical framework to clarify their differences in externality and internality. This study's results highlight the importance for enterprises to emphasise environmental issues and social recognition, instead of just corporate operations, to achieve sustainable development.
Incidence of dementia over a period of 20 years in a Norwegian population
Authors: Johnsen Bente , Martinaityte Ieva , Wilsgaard Tom , Schirmer Henrik 
Published: September 2023

AbstractINTRODUCTIONIn Norway, the prevalence of dementia is higher than in demographically comparable, high income countries, but reliable incidence studies are lacking. This study calculated the incidence of age‐specific dementia from 2000 to 2019.METHODSParticipants from The Tromsø Study (n = 44,214) were included. Participants with a dementia diagnosis (n = 2049 cases) were identified. Poisson regression was used to calculate age‐specific yearly and 5‐year incidence rates from 2000 to 2019.RESULTSThe incidence of dementia has decreased from 2000 to 2019. The trend was highly significant for ages of 60–99 years, and was similar for both sexes.DISCUSSIONThe incidence of dementia in North Norway has decreased over the past two decades similar to that in Western countries, indicating that the total prevalence is increasing due to an aging population. This decrease of incidence could introduce a reduction in future estimation of dementia prevalence.
Metal‐Catalysed Synthesis of Benzofused Five‐Membered N/O/S‐Heterocycles, a Progressive Area in Synthetic Organic Chemistry
Authors: Kumar Manoj , Verma Shalini , Sharma Mukul , Poonam  , Rathi Brijesh 
Published: September 2023

AbstractBenzo‐fused five‐membered N/O/S heterocyclic compounds, such as indole, benzofuran, and benzothiophene, possessing a single heteroatom, have important applications in medicinal chemistry, agrochemistry, and material chemistry. Metal‐catalysed reactions are well‐established synthetic pathways for the formation of C−X bonds, enabling the direct synthesis of heterocycles. This approach offers advantages over traditional methods, such as fewer steps, increased atom economy, low catalyst loading, regioselectivity, and stereoselectivity. Due to their widespread use in the pharmaceutical industry, the formation of C−N, C−O, and C−S bonds has gained significant attention. This article focusses on the metal‐catalysed synthesis and corresponding mechanistic approaches for N/O/S‐heterocycles, particularly indole, benzofuran, and benzothiophene, reviewing the progress of the past five years and discussing unexplored future opportunities.
Intercropping with Solanum sect. Solanum (Solanaceae) increases selenium uptake of ‘Summer Black’ grapevine
Authors: Zhang Xuemei , Wang Jin , Liu Qin , Huang Kewen , Huang Yan , Liao Ming'an , Liu Lei , Wang Ting , Deng Qunxian , Lin Lijin 
Published: September 2023

AbstractTo improve the selenium (Se) absorption of grape, in this study, a pot experiment was carried out to study the effects of intercropping with four Solanum sect. Solanum (Solanaceae), including Solanum nigrum var. humile, Solanum diphyllum, Solanum nigrum, and Solanum alatum, on the Se absorption of ‘Summer Black’ grapevine. Intercropping increased the malondialdehyde contents in ‘Summer Black’ grapevine, which in turn reduced the biomass, photosynthetic pigments (chlorophyll a, chlorophyll b, carotenoid) contents, and antioxidant enzymes (superoxide dismutase, peroxidase, and catalase) activities of ‘Summer Black’ grapevine. Except S. alatum, intercropping with S. nigrum var. humile, S. diphyllum, and S. nigrum increased the Se content in ‘Summer Black’ grapevine, which increased the shoot Se content of ‘Summer Black’ grapevine by 56.2%, 18.1%, and 45.1%, respectively, compared with the monoculture. Additionally, correlation and grey relational analyses revealed that the root Se content was the most closely associated with the shoot Se content. In conclusion, intercropping with S. nigrum var. humile, S. diphyllum, and S. nigrum promote the Se accumulation in ‘Summer Black’ grapevine but inhibit its growth, and intercropping with S. nigrum var. humile has the best effect on the improvement of Se level in ‘Summer Black’ grapevine, which can be used for Se‐enriched grape production.
Hesperidin reduces depressive symptoms in post‐coronary artery bypass graft patients with mild depression
Authors: Khorasanian Atie Sadat , Jazayeri Shima , Omidi Negar , Booyani Zahra , Morvaridi Mehrnaz , Tehrani‐Doost Mehdi , Hoseini Agha Fateme , Nejatian Mostafa , Aryaeian Naheed 
Published: September 2023

AbstractPrevious studies have shown that hesperidin may have beneficial effects on depression; however, to the best of our knowledge, no clinical trial has yet been conducted in this area. The aim of the present study was, therefore, to determine the effects of hesperidin on depression, serum brain‐derived neurotrophic factor (BDNF), and serum cortisol levels in post‐coronary artery bypass graft (CABG) patients. Toward this goal, 73 post‐CABG patients with depression symptoms were enrolled. The participants were randomly divided into two groups to receive either 200 mg/day hesperidin (n = 38) or placebo (n = 35) for 12 weeks. Depressive symptoms, serum BDNF, and cortisol levels were then assessed at the baseline and after intervention. Beck Depression Inventory‐II (BDI‐II) was also used to determine the severity of depression. Sixty‐six patients completed the trial. Hesperidin decreased depression severity after 12 weeks, as compared to placebo (p = .004), but serum BDNF and cortisol were not statistically significantly different in the two groups after the intervention. Subgroup analyses also showed that, while in the patients with mild depression, the score of BDI‐II was significantly different in the hesperidin and placebo groups after intervention; there was no difference in the severity of depression between the two groups in patients with moderate‐to‐severe depression. To conclude, a dose of 200 mg/day hesperidin may reduce depressive symptoms after 12 weeks in post‐CABG patients with mild depression.
Astrocyte‐like subpopulation of NG2 glia in the adult mouse cortex exhibits characteristics of neural progenitor cells
Authors: Janeckova Lucie , Knotek Tomas , Kriska Jan , Hermanova Zuzana , Kirdajova Denisa , Kubovciak Jan , Berkova Linda , Tureckova Jana , Camacho Garcia Sara , Galuskova Katerina , Kolar Michal , Anderova Miroslava , Korinek Vladimir 
Published: September 2023

AbstractGlial cells expressing neuron‐glial antigen 2 (NG2), also known as oligodendrocyte progenitor cells (OPCs), play a critical role in maintaining brain health. However, their ability to differentiate after ischemic injury is poorly understood. The aim of this study was to investigate the properties and functions of NG2 glia in the ischemic brain. Using transgenic mice, we selectively labeled NG2‐expressing cells and their progeny in both healthy brain and after focal cerebral ischemia (FCI). Using single‐cell RNA sequencing, we classified the labeled glial cells into five distinct subpopulations based on their gene expression patterns. Additionally, we examined the membrane properties of these cells using the patch‐clamp technique. Of the identified subpopulations, three were identified as OPCs, whereas the fourth subpopulation had characteristics indicative of cells likely to develop into oligodendrocytes. The fifth subpopulation of NG2 glia showed astrocytic markers and had similarities to neural progenitor cells. Interestingly, this subpopulation was present in both healthy and post‐ischemic tissue; however, its gene expression profile changed after ischemia, with increased numbers of genes related to neurogenesis. Immunohistochemical analysis confirmed the temporal expression of neurogenic genes and showed an increased presence of NG2 cells positive for Purkinje cell protein‐4 at the periphery of the ischemic lesion 12 days after FCI, as well as NeuN‐positive NG2 cells 28 and 60 days after injury. These results suggest the potential development of neuron‐like cells arising from NG2 glia in the ischemic tissue. Our study provides insights into the plasticity of NG2 glia and their capacity for neurogenesis after stroke.
Oxytocin enhances the triangular association among behavior, resting‐state, and task‐state functional connectivity
Authors: Zhang Haoming , Chen Kun , Bao Jin , Wu Haiyan 
Published: September 2023

AbstractConsiderable advances in the role of oxytocin (OT) effect on behavior and the brain network have been made, but the effect of OT on the association between inter‐individual differences in functional connectivity (FC) and behavior is elusive. Here, by using a face‐perception task and multiple connectome‐based predictive models, we aimed to (1) determine whether OT could enhance the association among behavioral performance, resting‐state FC (rsFC), and task‐state FC (tsFC) and (2) if so, explore the role of OT in enhancing this triangular association. We found that in the OT group, the prediction performance of using rsFC or tsFC to predict task behavior was higher than that of the PL group. Additionally, the correlation coefficient between rsFC and tsFC was substantially higher in the OT group than in the PL group. The strength of these associations could be partly explained by OT altering the brain's FCs related to social cognition and face perception in both the resting and task states, mainly in brain regions such as the limbic system, prefrontal cortex, temporal poles, and temporoparietal junction. Taken together, these results provide novel evidence and a corresponding mechanism for how neuropeptides cause increased associations among inter‐individual differences across different levels (e.g., behavior and large‐scale brain networks in both resting and task‐state), and may inspire future research on the role of neuropeptides in the cross levels association of both clinical and nonclinical use.
Effect of infection control education program on childcare educator knowledge and confidence
Authors: Roughan Matthew , Khan Arifuzzaman , Chor Josette 
Published: September 2023

AbstractIssue AddressedChildcare educator knowledge gaps in infection control practices and outbreak management. This can contribute to the well‐reported issue of transmission of infectious diseases in childcare centres and the associated health and economic costs.MethodsA health promotion program in the form of an educational slideshow presentation with interactive question/answer component was developed and offered to all childcare centre staff in the Wide Bay region, Queensland.ResultsChildcare educators who participated in the education sessions reported a significant increase in their knowledge and confidence in outbreak management on pre‐ and post‐intervention self‐assessment.ConclusionsSimple educational programs can significantly improve the self‐assessed knowledge and confidence of childcare educators in managing infectious diseases.So What?Improving knowledge and confidence of childcare centre staff in managing basic infectious diseases can help reduce the health and economic impacts of these infections. Simple educational health promotion programs could be introduced as part of an orientation program for new staff, or refreshers for existing staff.
Evaluation of long‐term outcomes of percutaneous coronary intervention in patients with moderate to severe calcified coronary artery lesions
Authors: Ebrahimi Mahmoud , Askari Vahid Reza , Sharifi Shima , Tabatabaei Seyed Mohammad , Rahmani Majid , Baradaran Rahimi Vafa 
Published: September 2023

AbstractBackground and AimsCoronary artery calcification reduces elasticity and can cause hemodynamic disturbances, increasing the risk of cardiovascular complications. Furthermore, coronary calcifications make cardiovascular interventions difficult. The present study aimed to study the cardiovascular outcomes of the coronary intervention of calcified lesions in the Iranian population.MethodsThe present cross‐sectional study evaluated patients with moderate to severe calcified coronary artery lesions on angiography who were candidates for percutaneous coronary intervention (PCI). Demographic, echocardiographic, and angiographic data of the patients were recorded. In addition, clinical outcomes, including mortality, myocardial infarction, stroke, and stent thrombosis, were also measured 1 year after the procedure.ResultsA total of 125 participants (65% male and 35% female) with a median age of 69 (13.0) years old were enrolled. The most common calcification degree was 270° (43.5%), followed by 360° (35.5%) and 180° (21.0%). Most patients had thrombolysis in myocardial infarction (TIMI) score of 3 (47.6%). A more than 10% residual coronary minimum lumen diameter was seen in 25.8% of patients. Puncture site hemorrhage and contrast‐induced nephropathy were observed in 2 (1.6%) and 1 (0.8%) patients, respectively. Following 1 year after PCI, no cases of mortality, cerebrovascular accident, myocardial infarction, and stent thrombosis were reported. Furthermore, we observed one case of heart failure (0.8%) and target lesion revascularization (0.8%). In addition, we revealed a significant relationship between calcification degree and TIMI (p < 0.001) and body mass index (p = 0.049).ConclusionPercutaneous management of calcified lesions with noncompliant balloon and one or two guidewires was associated with a good success rate and few complications.