bluuebunny/crossref_metadata_2025_split huggingface dataset:
Charging management and pricing strategy of electric vehicle charging station based on mean field game theory
Authors: Lin Runzi , Chu Hongqing , Gao Jinwu , Chen Hong 
Published: June 2023

AbstractAs an intermediary between the power grid and the electric vehicles (EVs) in the charging station, the charging pile promotes the exchange of electric energy between the power grid and EV group and also brings benefits to the charging station. It is difficult to accurately analyze the detailed energy trading behavior of a large number of charging piles with the power grid and EV group. Based on the theoretical framework of mean field game (MFG), this paper considers the battery degradation and charging efficiency taking into account the charging demand of EVs, the charging control problem of energy storage charging piles is proposed to achieve the goal of minimizing the cost of the charging station. In addition to modeling the interaction between the charging station and power grid and EVs as a finite‐time dynamic game problem, optimal decentralized energy scheduling control strategies are formulated for charging piles, and by introducing the mean field term, the optimal pricing strategy for power trading between the charging station and EVs is obtained under the mean field equilibrium condition. An iterative algorithm is proposed to solve the charging control problem, and the rationality of the problem and the effectiveness of the algorithm are verified by numerical simulation.
Efficient conversion of glucosamine and N‐acetyl‐glucosamine to 5‐hydroxymethylfurfural and levulinic acid
Authors: Jeong Gwi‐Taek 
Published: June 2023

AbstractTo valorize crustacean shells, an aquatic organism‐derived food waste, this study was conducted to synthesize 5‐hydroxymethylfurfural (5‐HMF) and levulinic acid (LA) from d‐glucosamine (GlcN) and N‐acetyl‐d‐glucosamine (GlcNAc) using a Lewis acid (ZrCl4) as a catalyst. The Box–Behnken statistical approach was used to optimize the reaction conditions and to analyze the reciprocal relationships between reaction parameters. In the GlcN conversion, the highest LA yield of 38.4% was obtained under a condition with 200 °C for 25 min with 0.35 M GlcN and 25 mol% catalyst/substrate. However, in GlcNAc conversion, the highest 5‐HMF yield of 9.75% was obtained at 175 °C for 20 min with 0.2 mol L−1 GlcNAc and 15 mol% catalyst/substrate. Under the same reaction conditions, a higher yield of LA was obtained from GlcN compared with GlcNAc. It seems that GlcN can be transformed into 5‐HMF and then further rehydrated to LA more readily than GlcNAc. These findings suggest that GlcN and GlcNAc derived from crustacean shells may be an accessible feedstock for the synthesis of valuable chemical compounds.
Coming full circle: The potential utility of real‐world evidence to discern predictions from a physiologically based pharmacokinetic model
Authors: Grillo Joseph A. , McNair Douglas , Zhao Ping 
Published: June 2023

AbstractToday real word data (RWD) are playing a greater role in informing health care decisions. A physiologically based pharmacokinetic model (PBPK) and observed exposure–risk relationship predicted an increased bleeding risk induced by rivaroxaban (RXB) in patients with mild to moderate chronic kidney disease (CKD) taking concomitant medications that are combined Pgp‐CYP3A inhibitors. In this commentary, we explore the potential use of RWD to assess the clinical consequence of this complex drug–drug interaction predicted from PBPK. This is a retrospective, case control, pilot study using a RWD dataset of 896,728 patients with mild to moderate chronic kidney disease and rivaroxaban use that was refined based upon combined Pgp‐CYP3A inhibitor exposure and report of drug‐induced bleeding (DIB). The odds ratio of patients with mild to moderate chronic kidney disease taking rivaroxaban with or without concurrent Pgp‐CYP3A inhibitor use having a DIB was calculated. The odds ratio for DIB was 2.04 (CI95 1.82, 2.3; p < 0.001) suggesting an approximate doubling of bleeding risk which is consistent with the rivaroxaban exposure changes predicted by the published PBPK model and observed exposure–risk relationship. This exploratory analysis demonstrated the potential utility of RWD to assess model‐based predictions as part of a drugs life cycle management.
PAQR proteins and the evolution of a superpower: Eating all kinds of fats
Authors: Pilon Marc , Ruiz Mario 
Published: June 2023

AbstractRecently published work showed that members of the PAQR protein family are activated by cell membrane rigidity and contribute to our ability to eat a wide variety of diets. Cell membranes are primarily composed of phospholipids containing dietarily obtained fatty acids, which poses a challenge to membrane properties because diets can vary greatly in their fatty acid composition and could impart opposite properties to the cellular membranes. In particular, saturated fatty acids (SFAs) can pack tightly and form rigid membranes (like butter at room temperature) while unsaturated fatty acids (UFAs) form more fluid membranes (like vegetable oils). Proteins of the PAQR protein family, characterized by the presence of seven transmembrane domains and a cytosolic N‐terminus, contribute to membrane homeostasis in bacteria, yeasts, and animals. These proteins respond to membrane rigidity by stimulating fatty acid desaturation and incorporation of UFAs into phospholipids and explain the ability of animals to thrive on diets with widely varied fat composition. Also see the video abstract here: https://youtu.be/6ckcvaDdbQg
Burden of autism spectrum disorders in North Africa and Middle East from 1990 to 2019: A systematic analysis for the Global Burden of Disease Study 2019
Authors: Ebrahimi Meimand Sepideh , Amiri Zahra , Shobeiri Parnian , Malekpour Mohammad‐Reza , Saeedi Moghaddam Sahar , Ghanbari Ali , Tehrani Yeganeh Sharifnejad , Shokri Varniab Zahra , Pourabhari Langroudi Ashkan , Sohrabi Hanye , Foroutan Mehr Elmira , Rezaei Negar , Moradi‐Lakeh Maziar , H. Mokdad Ali , Larijani Bagher 
Published: June 2023

AbstractIntroductionAutism spectrum disorders (ASD) encompass a range of neurodevelopmental disorders that affect the patient's communication and behavior. There are some reports about the increasing prevalence of ASD in recent decades, mostly due to the improvement in diagnosis and screening status. Few studies suggested a lower prevalence of ASD in North Africa and Middle East compared to more developed regions. The aim of this study is to provide a comprehensive outlook of ASD in the region.MethodsWe used Global Burden of Disease (GBD) data from 1990 to 2019 in North Africa and Middle East, which is one of the seven super regions of the GBD categorization. In this study, we reported the epidemiologic indices, including prevalence, incidence, and years lived with disability (YLDs) for ASD in the 21 countries of the super region. We also compared these indices between the countries based on their sociodemographic index (SDI) which was calculated according to income per capita, mean education, and fertility rate.ResultsAge‐standardized prevalence rate (ASPR) of ASD in the region is 304.4 (95% uncertainty interval 251.2–366.1) per 100,000 in 2019 with less than one percentage change since 1990. Age‐standardized YLDs and incidence rates were 46.4 (30.4–67.5) and 7.7 (6.3–9.3) per 100,000 in 2019. The ASPR was 2.9 times greater in males compared to females in 2019. The highest age‐standardized prevalence, incidence, and YLD rates among the countries were seen in Iran in 2019 (370.3, 9.3, and 56.4 per 100,000, respectively). High SDI countries had higher age‐standardized YLDs rates compared to the other countries of the region.ConclusionIn conclusion, the trends of age‐standardized epidemiologic indices remained approximately steady through the years 1990–2019 in the region. Though, there was a wide discrepancy between the countries of the region. The difference of YLDs among the countries of this region is related to the SDI of the countries. Monetary and public awareness status are the SDI factors that may affect the quality of life of ASD patients in the region. This study provides valuable information for governments and health systems to implement policies for maintaining the improving trend, achieving more timely diagnosis, and bettering the supportive actions in this region.
Market structure, ESG performance, and corporate efficiency: Insights from Brazilian publicly traded companies
Authors: Moskovics Pedro , Wanke Peter , Tan Yong , Gerged Ali Meftah 
Published: June 2023

AbstractUsing a sample of Brazilian listed companies, our study investigates the directional cause–effect relationship between market structure, ESG performance, and firm efficiency under a Stochastic Structural Relationship Programming (SSRP) model. Our empirical evidence is threefold. First, our findings indicate that firms with better environmental performance are more efficient, whereas lower ESG performance and poorer corporate governance practices are associated with a higher level of efficiency. Second, our study suggests that market structure measures (i.e., competition, concentration, and market power) have heterogeneous impacts on various ESG indexes. Specifically, higher market competition is associated with a lower concentration, better ESG performance and environmental performance, but worse corporate governance performance, although market power can only enhance the environmental and governance performance of firms. Third, the market structure proxies employed in this study are significantly attributed to firm efficiency. Our findings provide practical implications for various stakeholders and suggest avenues for future studies that can build on our evidence.
Design, Synthesis, Molecular Docking, and Molecular Dynamics Simulation Studies of Novel 3‐Hydroxypyridine‐4‐one Derivatives as Potential Acetylcholinesterase Inhibitors
Authors: Asgarshamsi Mohammad Hossein , Fassihi Afshin , Dehkordi Mehrdad Mohammadpour 
Published: June 2023

AbstractResearchers have focused on inhibiting acetylcholinesterase for Alzheimer's disease treatment. In this study, some novel AChE inhibitors were synthesized using hydroxypyridin‐4‐one plus benzylpiperidine scaffolds which were evaluated using Ellman's method. Accordingly, ((1‐(4‐methoxyphenethyl)piperidin‐4‐yl)amino)methyl)‐5‐hydroxy‐1‐methylpyridin‐4(1H)‐one (VIId) showed weaker but promising AChE inhibition compared to donepezil (IC50=143.090 nM). The average RMSD values of VIId was found to be 2.25 indicated less structural changes in the active site residues. The phenyl group of the phenyl‐ethyl‐N‐piperidine moiety of VIId formed hydrophobic interactions with Trp285 and Tyr340. There was a π‐cation interaction between nitrogen atom of piperidine ring and Phe294. Another π‐cation interaction was found between type 2 amine of linker and Trp85. Piperidine ring interacted with Tyr336, Tyr123, and Phe337 through hydrophobic interactions. Indeed, the VIId was predicted to be absorbed across the gastrointestinal tract, though it may be pumped out by P‐gp. Indeed, VIId can permeate through the blood brain barrier. MD simulation studies revealed that benzyloxy moiety plays a role similar to benzylpiperidine moiety of donepezil in binding to the active site residues. Also, carbonyl group functioned similar to indanone ketone group. Overall; further research on VIId may lead to introduction of a novel class of AChE inhibitors.
Possibility to Apply Strontium Aluminate to Produce Light‐Emitting Plants: Efficiency and Safety
Authors: Kanjanapokin Chutipa , Thiravetyan Paitip , Krobthong Sucheewin , Aonbangkhen Chanat , Yingchutrakul Yodying , Kittipornkul Piyatida , Treesubsuntorn Chairat 
Published: June 2023

AbstractLight‐emitting plants (LEPs) provides light in areas without electricity. The phosphorescent compound was used as a lighting material for LEP development. However, using the phosphorescent compound for LEPs development required optimization and phytotoxicity evaluation. Strontium aluminate (SrAl2O4) is a phosphorescent compound that can glow for a long time and is easily recharged by visible light. In this study, using SrAl2O4 to develop LEPs was evaluated. Additionally, plant stress under SrAl2O4 was investigated. Metabolomic analysis can explain the possible mechanism of plants’ stress under SrAl2O4. After, injecting 3 mL of 5 % (w/v) SrAl2O4 products 1, 2, and 3 into the stem of Ipomoea aquatica, the result showed that SrAl2O4 products 2 and 3 caused oxidative stress. The metabolomic analysis also indicated that I. aquatica responded to SrAl2O4 product 1 by increasing pipecolic acid and salicylic acid, while I. aquatica injected with SrAl2O4 products 2 and 3 showed a decrease in salicylic acid around 0.005 and 0.061‐fold, respectively, compared to control plants. and an excess accumulation of MDA around 10.00–12.00 μmol g−1 FW. A 15 % concentration of SrAl2O4 can be used for LEPs development, enabling photoemission 18‐fold for 50 min. SrAl2O4 product 1 has the potential to be a material for LEPs.
Exploring the Potential of Metal‐Based Candidate Drugs as Modulators of the Cytoskeleton
Authors: Borutzki Yasmin , Skos Lukas , Gerner Christopher , Meier‐Menches Samuel M. 
Published: June 2023

AbstractDuring recent years, accumulating evidence suggested that metal‐based candidate drugs are promising modulators of cytoskeletal and cytoskeleton‐associated proteins. This was substantiated by the identification and validation of actin, vimentin and plectin as targets of distinct ruthenium(II)‐ and platinum(II)‐based modulators. Despite this, structural information about molecular interaction is scarcely available. Here, we compile the scattered reports about metal‐based candidate molecules that influence the cytoskeleton, its associated proteins and explore their potential to interfere in cancer‐related processes, including proliferation, invasion and the epithelial‐to‐mesenchymal transition. Advances in this field depend crucially on determining binding sites and on gaining comprehensive insight into molecular drug‐target interactions. These are key steps towards establishing yet elusive structure‐activity relationships.
Deep electron cloud‐activity and field‐activity relationships
Authors: Xu Lu , Yang Qin 
Published: June 2023

AbstractChemists have been pursuing general mathematical laws to explain and predict molecular properties for a long time. However, most of the traditional quantitative structure‐activity relationship (QSAR) models have limited application domains; for example, they tend to have poor generalization performance when applied to molecules with parent structures different from those of the trained molecules. This paper attempts to develop a new QSAR method that is theoretically possible to predict various properties of molecules with diverse structures. The proposed deep electron cloud‐activity relationships (DECAR) and deep field‐activity relationships (DFAR) methods consist of three essentials: (1) a large number of molecule entities with activity data as training objects and responses; (2) three‐dimensional electron cloud density (ECD) or related field data by the accurate density functional theory methods as input descriptors; and (3) a deep learning model that is sufficiently flexible and powerful to learn the large data described above. DECAR and DFAR are used to distinguish 977 sweet and 1965 non‐sweet molecules (with 6‐fold data augmentation), and the classification performance is demonstrated to be significantly better than the traditional least squares support vector machine (LS‐SVM) models using traditional descriptors. DECAR and DFAR would provide a possible way to establish a widely applicable, cumulative, and shareable artificial intelligence‐driven QSAR system. They are likely to promote the development of an interactive platform to collect and share the accurate ECD and field data of millions of molecules with annotated activities. With enough input data, we envision the appearance of several deep networks trained for various molecular activities. Finally, we could anticipate a single DECAR or DFAR network to learn and infer various properties of interest for chemical molecules, which will become an open and shared learning and inference tool for chemists.
Evaluation of a handheld NIRS instrument for determining haylage dry matter
Authors: Cherney J. H. , Cherney D. J. R. , Digman M. F. 
Published: June 2023

AbstractAccurate forage dry matter (DM) concentration estimation is essential for maximizing animal performance and minimizing feed costs. One possible method of estimating DM for rebalancing rations daily involves the use of hand‐held near infrared reflectance spectrometer instruments. The SCiO Cup is one of the hand‐held instruments that could be used to estimate forage DM, but a thorough evaluation of its effectiveness has not been conducted. Haylage samples (n = 600) from 143 bunker silos were collected across New York State over three years, and vacuum packed for eventual analysis using a SCiO Cup. Samples ranged from pure alfalfa (Medicago L.) to pure grass but were mostly from mixed species. All but one sample received a DM value estimated from several available calibrations pre‐loaded in the device. Sixty samples (representing 10% of the sample population) were too wet or dry to generate a result using the mixed silage calibration. For the remaining 90% of samples, SCiO Cup DM estimates were within 3.22%units of oven DM 80% of the time. Precision of the instrument evaluated with multiple scanning of samples using the mixed silage calibration was very good, with the average standard deviation of three values of 0.40 (n = 200). The mixed silage calibration was more effective for predicting DM of this set of haylages than either legume or grass silage calibrations.
The Role of Crystalline Intermediates in Mechanochemical Cyclorhodation Reactions Elucidated by in‐Situ X‐ray Powder Diffraction and Computation
Authors: Hernández José G. , Ardila‐Fierro Karen J. , Gómez Sara , Stolar Tomislav , Rubčić Mirta , Topić Edi , Hadad Cacier Z. , Restrepo Albeiro 
Published: June 2023

AbstractThe occurrence of crystalline intermediates in mechanochemical reactions might be more widespread than previously assumed. For example, a recent study involving the acetate‐assisted C−H activation of N−Heterocycles with [Cp*RhCl2]2 by ball milling revealed the formation of transient cocrystals between the reagents prior to the C−H activation step. However, such crystalline intermediates were only observed through stepwise intervallic ex‐situ analysis, and their exact role in the C−H activation process remained unclear. In this study, we monitored the formation of discrete, stoichiometric cocrystals between benzo[h]quinoline and [Cp*RhCl2]2 by ball milling using in‐situ synchrotron X‐ray powder diffraction. This continuous analysis revealed an initial cocrystal that transformed into a second crystalline form. Computational studies showed that differences in noncovalent interactions made the [Cp*RhCl2]2 unit in the later‐appearing cocrystal more reactive towards NaOAc. This demonstrated the advantage of cocrystal formation before the acetate‐assisted metalation–deprotonation step, and how the net cooperative action of weak interactions between the reagents in mechanochemical experiments can lead to stable supramolecular assemblies, which can enhance substrate activation under ball‐milling conditions. This could explain the superiority of some mechanochemical reactions, such as acetate‐assisted C−H activation, compared to their solution‐based counterparts.
NAD(P)H:Quinone Acceptor Oxidoreductase 1 (NQO1) Activatable Salicylamide H+/Cl− Transporters
Authors: Roy Naveen J. , Save Shreyada N. , Sharma Virender Kumar , Abraham Benchamin , Kuttanamkuzhi Abhijith , Sharma Shilpy , Lahiri Mayurika , Talukdar Pinaki 
Published: June 2023

AbstractNAD(P)H:quinone acceptor oxidoreductase 1 (NQO1), a detoxifying enzyme overexpressed in tumors, plays a key role in protecting cancer cells against oxidative stress and thus has been considered an attractive candidate for activating prodrug(s). Herein, we report the first use of NQO1 for the selective activation of ‘protransporter’ systems in cancer cells leading to the induction of apoptosis. Salicylamides, easily synthesizable small molecules, have been effectively used for efficient H+/Cl− symport across lipid membranes. The ion transport activity of salicylamides was efficiently abated by caging the OH group with NQO1 activatable quinones via either ether or ester linkage. The release of active transporters, following the reduction of quinone caged ‘protransporters’ by NQO1, was verified. Both the transporters and protransporters exhibited significant toxicity towards the MCF‐7 breast cancer line, mediated via the induction of oxidative stress, mitochondrial membrane depolarization, and lysosomal deacidification. Induction of cell death via intrinsic apoptotic pathway was verified by monitoring PARP1 cleavage.
A Versatile Urea Type Linker for Functionalizing Natural Glycans and Its Validation in Glycan Arrays
Authors: Serna Sonia , Artschwager Raik , Pérez‐Martínez Damián , Lopez Rosa , Reichardt Niels‐Christian 
Published: June 2023

AbstractThe isolation from organisms and readily available glycoproteins has become an increasingly convenient source of N‐glycans for multiple applications including glycan microarrays, as reference standards in glycan analysis or as reagents that improve bioavailability of protein and peptide therapeutics through conjugation. A problematic step in the isolation process on a preparative scale can be the attachment of a linker for the improved purification, separation, immobilization and quantification of the glycan structures. Addressing this issue, we firstly aimed for the development of an UV active linker for a fast and reliable attachment to anomeric glycosylamines via urea bond formation. Secondly, we validated the new linker on glycan arrays in a comparative study with a collection of N‐glycans which were screened against various lectins. In total, we coupled four structurally varied N‐glycans to four different linkers, immobilized all constructs on a microarray and compared their binding affinities to four plant and fungal lectins of widely described specificity. Our study shows that the urea type linker showed an overall superior performance for lectin binding and once more, highlights the often neglected influence of the choice of linker on lectin recognition.
PROTOCOL: In‐person interventions to reduce social isolation and loneliness: An evidence and gap map
Authors: Welch Vivian , Tanjong Ghogomu Elizabeth , Dowling Sierra , Choo Wan Yuen , Yunus Raudah M. , Mohd Tengku A. M. Tengku , Haitas Niobe , Bomze Sivan , Dahrouge Simone , Garcia Edward , Holt‐Lunstad Julianne , Lasgaard Mathias , Lim Michelle H. , Mulligan Kate , Salzwedel Douglas M. , Qualter Pamela , Hébert Paul C. , Mikton Christopher 
Published: June 2023

AbstractThis is the protocol for an evidence and gap map. The objectives are as follows: This EGM aims to map available evidence on the effects of in‐person interventions to reduce social isolation and/or loneliness across all age groups in all settings.