bluuebunny/crossref_metadata_2025 huggingface dataset:
A lamprey neural cell type atlas illuminates the origins of the vertebrate brain
Authors: Lamanna Francesco , Hervas-Sotomayor Francisca , Oel A. Phillip , Jandzik David , Sobrido-Cameán Daniel , Santos-Durán Gabriel N. , Martik Megan L. , Stundl Jan , Green Stephen A. , Brüning Thoomke , Mößinger Katharina , Schmidt Julia , Schneider Celine , Sepp Mari , Murat Florent , Smith Jeramiah J. , Bronner Marianne E. , Rodicio María Celina , Barreiro-Iglesias Antón , Medeiros Daniel M. , Arendt Detlev , Kaessmann Henrik
Published: September 2023

The vertebrate brain emerged more than ~500 million years ago in common evolutionary ancestors. To systematically trace its cellular and molecular origins, we established a spatially resolved cell type atlas of the entire brain of the sea lamprey—a jawless species whose phylogenetic position affords the reconstruction of ancestral vertebrate traits—based on extensive single-cell RNA-seq and in situ sequencing data. Comparisons of this atlas to neural data from the mouse and other jawed vertebrates unveiled various shared features that enabled the reconstruction of cell types, tissue structures and gene expression programs of the ancestral vertebrate brain. However, our analyses also revealed key tissues and cell types that arose later in evolution. For example, the ancestral brain was probably devoid of cerebellar cell types and oligodendrocytes (myelinating cells); our data suggest that the latter emerged from astrocyte-like evolutionary precursors in the jawed vertebrate lineage. Altogether, our work illuminates the cellular and molecular architecture of the ancestral vertebrate brain and provides a foundation for exploring its diversification during evolution.
Optimized glycemic control of type 2 diabetes with reinforcement learning: a proof-of-concept trial
Authors: Wang Guangyu , Liu Xiaohong , Ying Zhen , Yang Guoxing , Chen Zhiwei , Liu Zhiwen , Zhang Min , Yan Hongmei , Lu Yuxing , Gao Yuanxu , Xue Kanmin , Li Xiaoying , Chen Ying
Published: September 2023

The personalized titration and optimization of insulin regimens for treatment of type 2 diabetes (T2D) are resource-demanding healthcare tasks. Here we propose a model-based reinforcement learning (RL) framework (called RL-DITR), which learns the optimal insulin regimen by analyzing glycemic state rewards through patient model interactions. When evaluated during the development phase for managing hospitalized patients with T2D, RL-DITR achieved superior insulin titration optimization (mean absolute error (MAE) of 1.10 ± 0.03 U) compared to other deep learning models and standard clinical methods. We performed a stepwise clinical validation of the artificial intelligence system from simulation to deployment, demonstrating better performance in glycemic control in inpatients compared to junior and intermediate-level physicians through quantitative (MAE of 1.18 ± 0.09 U) and qualitative metrics from a blinded review. Additionally, we conducted a single-arm, patient-blinded, proof-of-concept feasibility trial in 16 patients with T2D. The primary outcome was difference in mean daily capillary blood glucose during the trial, which decreased from 11.1 (±3.6) to 8.6 (±2.4) mmol L−1 (P < 0.01), meeting the pre-specified endpoint. No episodes of severe hypoglycemia or hyperglycemia with ketosis occurred. These preliminary results warrant further investigation in larger, more diverse clinical studies. ClinicalTrials.gov registration: NCT05409391.
Axicabtagene ciloleucel as second-line therapy in large B cell lymphoma ineligible for autologous stem cell transplantation: a phase 2 trial
Authors: Houot Roch , Bachy Emmanuel , Cartron Guillaume , Gros François-Xavier , Morschhauser Franck , Oberic Lucie , Gastinne Thomas , Feugier Pierre , Duléry Rémy , Thieblemont Catherine , Joris Magalie , Jardin Fabrice , Choquet Sylvain , Casasnovas Olivier , Brisou Gabriel , Cheminant Morgane , Bay Jacques-Olivier , Gutierrez Francisco Llamas , Menard Cédric , Tarte Karin , Delfau Marie-Hélène , Portugues Cédric , Itti Emmanuel , Palard-Novello Xavier , Blanc-Durand Paul , Al Tabaa Yassine , Bailly Clément , Laurent Camille , Lemonnier François
Published: September 2023

Axicabtagene ciloleucel (axi-cel) demonstrated superior efficacy compared to standard of care as second-line therapy in patients with high-risk relapsed/refractory (R/R) large B cell lymphoma (LBCL) considered eligible for autologous stem cell transplantation (ASCT); however, in clinical practice, roughly half of patients with R/R LBCL are deemed unsuitable candidates for ASCT. The efficacy of axi-cel remains to be ascertained in transplant-ineligible patients. ALYCANTE, an open-label, phase 2 study, evaluated axi-cel as a second-line therapy in 62 patients with R/R LBCL who were considered ineligible for ASCT. The primary end point was investigator-assessed complete metabolic response at 3 months from the axi-cel infusion. Key secondary end points included progression-free survival, overall survival and safety. The study met its primary end point with a complete metabolic response of 71.0% (95% confidence interval, 58.1–81.8%) at 3 months. With a median follow-up of 12.0 months (range, 2.1–17.9), median progression-free survival was 11.8 months (95% confidence interval, 8.4–not reached) and overall survival was not reached. There was no unexpected toxicity. Grade 3–4 cytokine release syndrome and neurologic events occurred in 8.1% and 14.5% of patients, respectively. These results support axi-cel as second-line therapy in patients with R/R LBCL ineligible for ASCT. ClinicalTrials.gov Identifier: NCT04531046.
Best humans still outperform artificial intelligence in a creative divergent thinking task
Authors: Koivisto Mika , Grassini Simone
Published: September 2023

Creativity has traditionally been considered an ability exclusive to human beings. However, the rapid development of artificial intelligence (AI) has resulted in generative AI chatbots that can produce high-quality artworks, raising questions about the differences between human and machine creativity. In this study, we compared the creativity of humans (n = 256) with that of three current AI chatbots using the alternate uses task (AUT), which is the most used divergent thinking task. Participants were asked to generate uncommon and creative uses for everyday objects. On average, the AI chatbots outperformed human participants. While human responses included poor-quality ideas, the chatbots generally produced more creative responses. However, the best human ideas still matched or exceed those of the chatbots. While this study highlights the potential of AI as a tool to enhance creativity, it also underscores the unique and complex nature of human creativity that may be difficult to fully replicate or surpass with AI technology. The study provides insights into the relationship between human and machine creativity, which is related to important questions about the future of creative work in the age of AI.
Purification and biological analysis of antimicrobial compound produced by an endophytic Streptomyces sp.
Authors: Devi Sapna , Sharma Manish , Manhas Rajesh Kumari
Published: September 2023

Fungal phytopathogens and drug-resistant bacteria are two significant challenges in agriculture and public health, respectively. As a result, new sources of antimicrobial compounds are urgently needed. Taking into consideration these aspects, the present study was carried out to explore the antimicrobial activity of Streptomyces sp. SP5 against drug-resistant bacteria, especially methicillin resistant Staphylococcus aureus (MRSA), vancomycin resistant Enterococcus  and fungal phytopathogens. MRSA and VRE are both types of antibiotic-resistant bacteria that pose significant challenges to public health. In vitro analysis of the metabolites of Streptomyces sp. SP5 exhibited broad-spectrum antimicrobial activity against drug-resistant bacteria and phytopathogenic fungi. Further chemical investigation of the diethyl ether extract led to the isolation and purification of an antimicrobial compound. The structure of the purified compound was elucidated by performing detailed spectroscopic analysis including MS, IR, and NMR. The compound was identified as plicacetin. Plicacetin is a nucleoside antibiotic that has been reported for antibacterial activity against Gram-positive bacterium Mycobacterium tuberculosis. According to our knowledge, the present study is the first to demonstrate the antimicrobial properties of plicacetin against Fusarium oxysporum, Alternaria brassicicola, Fusarium solani, VRE and Bacillus subtilis. The outcome of the current study endorses that compound produced by Streptomyces sp. SP5 can be used as an antimicrobial agent against fungal phytopathogens and drug-resistant bacteria.
Metabolite profiling of Borneo’s Gonystylus bancanus through comprehensive extraction from various polarity of solvents
Authors: Oktavianawati Ika , Santoso Mardi , Fatmawati Sri
Published: September 2023

Gonystylus bancanus wood or ramin wood has been generally known as a source of agarwood (gaharu) bouya, a kind of agarwood inferior type, or under the exported trading name of aetoxylon oil. The massive exploitation of ramin wood is causing this plant's extinction and putting it on Appendix II CITES and IUCN Red List of Threatened Species. To date, no scientific publication concerns the chemical exploration of G. bancanus wood and preserving this germplasm through its metabolite profiling. Therefore, research focused on chemical components profiling of G. bancanus is promised. This research is aimed to explore metabolomics and analyze the influence of solvent polarities on the partitioning of metabolites in G. bancanus wood. A range of solvents in different polarities was applied to provide comprehensive extraction of metabolites in G. bancanus wood. Moreover, a hydrodistillation was also carried out to extract the volatile compounds despite the non-volatile ones. LCMS and GCMS analyses were performed to identify volatile and non-volatile components in the extracts and essential oil. Multivariate data analysis was processed using Principal Component Analysis (PCA) and agglomerative hierarchical clustering. 142 metabolites were identified by LCMS analysis, while 89 metabolites were identified by GCMS analysis. Terpenoids, flavonoids, phenyl propanoids, and saccharides are some major compound classes available from LCMS data. Oxygenated sesquiterpenes, especially 10-epi-γ-eudesmol, and β-eudesmol, are the major volatile components identified from GCMS analysis. PCA of LCMS analysis demonstrated that PC1 discriminated two clusters: essential oil, dichloromethane, and n-hexane extracts were in the positive quadrant, while methanol and ethyl acetate extracts were in the negative quadrant. Three-dimensional analysis of GCMS data revealed that n-hexane extract was in the superior quadrant, and its composition can be significantly distinguished from other extracts and essential oil. G. bancanus wood comprises valuable metabolites, i.e., terpenoids, which benefit the essential oil industry. Comprehensive extraction by performing solvents in different polarities on G. bancanus wood could allow exploration of fully extracted metabolites, supported by the exhibition of identified metabolites from LCMS and GCMS analysis.
Construction and genetic characterization of an interspecific raspberry hybrids panel aiming resistance to late leaf rust and adaptation to tropical regions
Authors: Campos Gabriela Romêro , Prado Melina , Reis Borges Karina Lima , Yassue Rafael Massahiro , Sabadin Felipe , da Silva Allison Vieira , Morais de Alcântara Barbosa Caio , Bellato Sposito Marcel , Amorim Lilian , Fritsche-Neto Roberto
Published: September 2023

Raspberries (Rubus spp) are temperate climate fruits with profitable high returns and have the potential for diversification of fruit growing in mid to low-latitude regions. However, there are still no cultivars adapted to climatic conditions and high pressure of diseases that occurs in tropical areas. In this context, our objective was to evaluate the genetic diversity from a 116 raspberry genotypes panel obtained from interspecific crosses in a testcross scheme with four cultivars already introduced in Brazil. The panel was genotyped via genotyping-by-sequencing. 28,373 and 27,281 SNPs were obtained, using the species R. occidentalis and R. idaeus genomes as references, respectively. A third marker dataset was constructed consisting of 41,292 non-coincident markers. Overall, there were no differences in the results when using the different marker sets for the subsequent analyses. The mean heterozygosity was 0.54. The average effective population size was 174, indicating great genetic variability. The other analyses revealed that the half-sibling families were structured in three groups. It is concluded that the studied panel has great potential for breeding and further genetic studies. Moreover, only one of the three marker matrices is sufficient for diversity studies.
Improvement of coated aluminum sheet pBRDF model based on scattering and phase function optimization
Authors: Sun HongYu , Yang Di , Zhang Qing , Liu XuanWei , Fu Qiang , Liu Qing , Zhu ZhaoKun , Shi HaoDong , Wang Fang , Li YingChao , Tan Yu
Published: September 2023

The pBRDF model is able to relate the properties of target materials to the polarization information of incident and reflected light, and is an important basis for obtaining polarization information of targets in space. It is an important basis for obtaining target polarization information and polarization detection of space targets. P-G model is the first strictly pBRDF model officially released, but there are still deficiencies. In this paper, we first analyze the assumption framework of the P-G model, derive the imperfections in the framework through the analysis of the assumption framework, and add scattering and phase function to enhance the existing model. On the basis of the existing P-G model and parameter inversion, the output results of the model are compared with the experimental data through simulation, and the results show that the relative error of the target's linear polarizability is reduced under the improved model, which proves the accuracy and precision of the improved model.
Theoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds
Authors: Rezaie Forough , Noorizadeh Siamak
Published: September 2023

The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density functional theory. The electrostatic potential calculations indicate the ability of these belts in forming bifurcated lithium bonds (BLBs) between the Li atoms of one belt and the oxygen atoms of the NO2 groups in the other belt, which is also confirmed by deformation density maps and quantum theory of atoms in molecules (QTAIM) analysis. Topological analysis and natural bond analysis (NBO) imply to ionic character for these BLBs with binding energies up to approximately − 60 kcal mol−1. The many-body interaction energy analysis shows the strong cooperativity belongs to the configuration with the highest symmetry (C4v) containing p-nitrophenyllithium fragments as the building unit. Therefore, it seems that this configuration could be a good candidate for designing a BLB-based supramolecular nanotube with infinite size in this study.
Biodeterioration effects of three Aspergillus species on stucco supported on a wooden panel modeled from Sultan al-Ashraf Qaytbay Mausoleum, Egypt
Authors: Afifi Hala A. M. , Mansour Maisa M. A. , Hassan Alyaa G. A. I. , Salem Mohamed Z. M.
Published: September 2023

This study focuses on the magnificent decoration of a painted and gilded wooden panel with signs of fungal biodeterioration caused by Aspergillus species in the Mausoleum of Sultan al-Ashraf Qaytbay, Cairo, Egypt. Numerous spectroscopic analyses and investigation techniques, including Scanning Electron Microscope Equipped with Energy Dispersive X-ray analysis (SEM–EDX), Fourier Transform Infrared analysis (FTIR), and X-Ray Diffraction (XRD) have been used to study the materials that comprise this painted and gilded wooden panel composition. Aspergillus niger, A. flavus, and A. terreus were recognized as isolated fungi, and their accession numbers are OQ820164, OQ820163, and OQ820160, respectively. The findings showed that the wooden support is of pinewood (Pinus halepensis), the white priming layer on top of the wooden support was identified as gypsum, the blue paint layer has been proposed to be Azurite, Au (gold) was the primary composition of the gilding layer, while Pb (lead) was detected in some spots, suggesting the use an alloy of gold with lead, and finally, animal glue was the bonding medium. Based on these findings, mimic samples with identical substrates and structural components have been designed, and the biodeterioration signs by the growing of the three Aspergillus species—A. niger, A. flavus and A. terreus were evaluated via SEM and color change. However, A. niger was discovered with density growth on surfaces of pinewood, gypsum, and Azurite and with less growth on the gilding layer after 6-month incubation. This contrasts with A. terreus and A. flavus, which had greater density growth on Azurite and stucco than on pinewood and less growth on the gilding layer. The used analytical methods with detailed analyses revealed the novelty and significant future aspects of the conservation of the painted and gilded wooden panel. Particularly given that this location is used for prayer and is crowded with people five times a day, which increases the accumulation of fungi and negatively affects both the historic Mosque and the worshippers' health.
Carriers of HLA-DRB1*04:05 have a better clinical response to abatacept in rheumatoid arthritis
Authors: Inoue Mariko , Nagafuchi Yasuo , Ota Mineto , Tsuchiya Haruka , Tateishi Shoko , Kanda Hiroko , Fujio Keishi
Published: September 2023

HLA-DRB1 shared epitope risk alleles are the strongest genetic risk factors for rheumatoid arthritis (RA) and potential biomarkers for treatment response to biological disease-modifying antirheumatic drugs (bDMARDs). This study aimed to investigate the association between treatment response and individual HLA-DRB1 alleles in RA patients receiving different bDMARDs. We recruited 106 patients with active RA who had started abatacept, tocilizumab, or TNF inhibitors as a first-line bDMARDs. We examined the relationship between Simplified Disease Activity Index (SDAI) improvement at 3 months and HLA-DRB1 allele carriage. The results revealed that the HLA-DRB1*04:05 allele, a shared-epitope allele, was significantly associated with better SDAI improvement only after abatacept treatment (SDAI improvement 28.5% without the allele vs 59.8% with allele, p = 0.003). However, no significant association was found with other treatments. Both multivariate linear regression and mediation analysis confirmed that the HLA-DRB1*04:05 allele was independently associated with abatacept treatment response, regardless of anti-CCP antibody titers. The study concluded that in patients with RA receiving their first-line bDMARD treatment, carrying the HLA-DRB1*04:05 allele was associated with better SDAI improvement specifically in abatacept-treated patients. These disease-risk HLA alleles have the potential to serve as genomic biomarkers for predicting treatment response with co-stimulation blockage therapy.
Inflicted head-injury by shaking-trauma in infants: the importance of spatiotemporal variations of the head’s rotation center
Authors: Schiks L. A. H. , Dankelman J. , Loeve A. J.
Published: September 2023

Inflicted head injury by shaking trauma (IHI-ST) in infants is a type of abusive head trauma often simulated computationally to investigate causalities between violent shaking and injury. This is commonly done with the head’s rotation center kept fixed over time. However, due to the flexibility of the infant’s neck and the external shaking motion imposed by the perpetrator it is unlikely that the rotation center is static. Using a test-dummy, shaken by volunteers, we demonstrated experimentally that the location of the head’s rotation center moves considerably over time. We further showed that implementation of a spatiotemporal-varying rotation center in an improved kinematic model resulted in strongly improved replication of shaking compared to existing methods. Hence, we stress that the validity of current infant shaking injury risk assessments and the injury thresholds on which these assessments are based, both often used in court cases, should be re-evaluated.
Fatty acid binding proteins are novel modulators of synaptic epoxyeicosatrienoic acid signaling in the brain
Authors: Glaser Sherrye T. , Jayanetti Kalani , Oubraim Saida , Hillowe Andrew , Frank Elena , Jong Jason , Wang Liqun , Wang Hehe , Ojima Iwao , Haj-Dahmane Samir , Kaczocha Martin
Published: September 2023

Fatty acid binding proteins (FABPs) govern intracellular lipid transport to cytosolic organelles and nuclear receptors. More recently, FABP5 has emerged as a key regulator of synaptic endocannabinoid signaling, suggesting that FABPs may broadly regulate the signaling of neuroactive lipids in the brain. Herein, we demonstrate that brain-expressed FABPs (FABP3, FABP5, and FABP7) interact with epoxyeicosatrienoic acids (EETs) and the peroxisome proliferator-activated receptor gamma agonist 15-deoxy-Δ12,14-Prostaglandin J2 (15d-PGJ2). Among these lipids, EETs displayed highest affinities for FABP3 and FABP5, and 11,12-EET was identified as the preferred FABP ligand. Similarly, 15d-PGJ2 interacted with FABP3 and FABP5 while binding to FABP7 was markedly lower. Molecular modeling revealed unique binding interactions of the ligands within the FABP binding pockets and highlighted major contributions of van der Waals clashes and acyl chain solvent exposure in dictating FABP affinity and specificity. Functional studies demonstrated that endogenous EETs gate the strength of CA1 hippocampal glutamate synapses and that this function was impaired following FABP inhibition. As such, the present study reveals that FABPs control EET-mediated synaptic gating, thereby expanding the functional roles of this protein family in regulating neuronal lipid signaling.
Uncovering mnestic problems in help-seeking individuals reporting subjective cognitive complaints
Authors: Werrmann M. , Schegolevska A. , Eid M. , Niedeggen M.
Published: September 2023

In individuals with subjective cognitive impairments (SCI) the risk for the development of a neurodegenerative disease is assumed to be increased. However, it is not clear which factors contribute to the expression of SCI: Is it related to the cognitive resources already challenged, or is the psycho-affective state of more relevance? Using a novel online assessment combining self-report questionnaires and neuropsychological psychometric tests, significant predictors for the level of complaints were identified in two samples of elderly individuals: Help-seekers (HS, n = 48) consulting a memory clinic and a matched sample of non-help-seekers (nHS, n = 48). Based on the results of the online assessment, the SCI level was found to be significantly determined by the psycho-affective state (depressive mood) in the nHS group, whereas cognitive performance (cued recall) was the main predictor in the HS group. The predictive value of recall performance, however, is more-strongly expressed in memory tests which reduce the impact of compensatory strategies (face–name-association vs. word lists). Our results indicate that the problem-focused behavior of help-seeking individuals is also associated with a higher sensitivity for cognitive deficits—which can be uncovered with an appropriate psychometric test. Considering these factors, the conversion risk in individuals with SCI can probably be determined more reliably.
Deep oxidative desulfurization of gas oil by iron(III)-substituted polyoxometalate immobilized on nickel(II) oxide, ((n-C4H9)4N)4H[PW11FeO39]@NiO, as an efficient nanocatalyst
Authors: Rezvani Mohammad Ali , Ghasemi Kolsom , Ardeshiri Hadi Hassani , Aghmasheh Masomeh
Published: September 2023

Sulfur compounds are among the most unfavorable constituents of petroleum derivatives, so stringent regulations have been established to curb their atmospheric emissions. In this regard, a new nanocomposite ((n-C4H9)4N)4H[PW11FeO39]@NiO) was synthesized composed of quaternary ammonium bromide salt of ironIII-substituted Keggin-type polyoxometalate immobilized on nickel(II) oxide nanoceramics via sol–gel method. The assembled (n-C4H9)4N)4H[PW11FeO39]@NiO nanocomposite was identified by FT-IR, UV–Vis, XRD, SEM, EDX, and TGA-DTG methods. The characterization results exhibited that ((n-C4H9)4N)4H[PW11FeO39] dispersed uniformly over the surface of the NiO nanoceramics. The ((n-C4H9)4N)4H[PW11FeO39]@NiO nanocomposite was employed as a heterogeneous nanocatalyst in the extractive coupled oxidation desulfurization (ECOD) of real gas oil and dibenzothiophene (DBT) as a model compound. Under relatively moderate conditions, the catalytic performance of the ((n-C4H9)4N)4H[PW11FeO39]@NiO in the ECOD procedure was studied by incorporating acetic acid/hydrogen peroxide as an oxidant system at a volume ratio of 1:2. According to the ECOD results, the ((n-C4H9)4N)4H[PW11FeO39]@NiO demonstrated the effectiveness of up to 95% with 0.1 g at 60 °C under optimal operating conditions. Moreover, the ((n-C4H9)4N)4H[PW11FeO39]@NiO nanocatalyst could be separated and reused for five runs without a noticeable decrease in the ECOD process. This study provides a promising way to meet the target of ultra-low sulfur as an essential process in oil refineries.
Formation of vesicular structures from fatty acids formed under simulated volcanic hydrothermal conditions
Authors: Geisberger Thomas , Diederich Philippe , Kaiser Christoph J. O. , Vogele Kilian , Ruf Alexander , Seitz Christian , Simmel Friedrich , Eisenreich Wolfgang , Schmitt-Kopplin Philippe , Huber Claudia
Published: September 2023

Microscopic compartmentalization is beneficial in synthetic chemistry and indispensable for the evolution of life to separate a reactive “inside” from a hydrolyzing “outside”. Here, we show compartmentalization in aqueous solution containing mixtures of fatty acids up to 19 carbon atoms which were synthesized by one-pot reactions of acetylene and carbon monoxide in contact with nickel sulfide at 105 °C, reaction requirements which are compatible to Hadean Early Earth conditions. Based on confocal, dynamic light scattering (DLS) and transmission electron microscopy (TEM) measurements, vesicle-like structures with diameters of 10–150 nm are formed after solvent extraction and resolubilisation. Moreover fluorescent dye was encapsulated into the structures proving their vesicular properties. This self-assembly could also have occurred on Early Earth as a crucial step in establishing simple membranes of proto-cells as a prerequisite in the evolution of metabolism and life.
Future distribution of the epiphytic leafless orchid (Dendrophylax lindenii), its pollinators and phorophytes evaluated using niche modelling and three different climate change projections
Authors: Kolanowska Marta
Published: September 2023

The identification of future refugia for endangered species from the effects of global warming is crucial for improving their conservation. Because climate-driven shifts in ranges and local extinctions can result in a spatial mismatch with their symbiotic organisms, however, it is important to incorporate in niche modelling the ecological partners of the species studied. The aim of this study was to evaluate the effect of climate change on the distribution of suitable niches for the ghost orchid (Dendrophylax lindenii) and its phorophytes and pollinators. Thus, its five species of host trees and three pollen vectors were included in the analysis. Climatic preferences of all the species studied were evaluated. The modelling was based on three different climate change projections and four Shared Socio-economic Pathway trajectories. All the species analysed are characterized by narrow temperature tolerances, which with global warming are likely to result in local extinctions and range shifts. D. lindenii is likely to be subjected to a significant loss of suitable niches, but within a reduced geographical range, both host trees and pollen vectors will be available in the future. Future conservation of this orchid should focus on areas that are likely be suitable for it and its ecological partners.
Anti-methicillin-resistant Staphylococcus aureus activity and safety evaluation of 14-O-[(5-ethoxycarbonyl-4,6-dimethylpyrimidine-2-yl) thioacetyl] mutilin (EDT)
Authors: Zhou Yuhang , Yi Yunpeng , Yang Jing , Zhang Hongjuan , Liu Qinqin , Wang Shengyi , Pu Wanxia , Shang Ruofeng
Published: September 2023

Infections caused by methicillin-resistant Staphylococcus aureus (MRSA) have threated the public health worldwide, which emphasizes the urgent need for new drugs with novel mechanism of actions. 14-O-[(5-ethoxycarbonyl-4,6-dimethylpyrimidine-2-yl) thioacetyl] mutilin (EDT) is a pleuromutilin compound with high activity against several Gram-positive bacteria in vitro and in vivo. This study aimed to verifying the potential anti-MRSA activity and evaluating the safety of EDT. In in vitro antibacterial activity assays, EDT exhibited potent antibacterial activity against MRSA isolated from clinic (minimum inhibitory concentration = 0.0313–0.125 μg/mL), increased post-antibiotic effect (PAE) values and limited potential for the development of resistance. Docking model and green fluorescent protein (GFP) inhibition assay further elucidated the higher antibacterial activities of EDT via mechanism of action. In safety evaluation, EDT exhibited low cytotoxic effect and acute oral toxicity in mice and avoided to significantly increase the number of revertant colonies of six tested strains in the Ames study. Furthermore, EDT displayed a moderate inhibitory effect on CYP3A4 and moderate stability in mouse and human liver microsomes, providing a promising agent for the development of new antimicrobial candidate.
Risk factors and 26-years worldwide prevalence of endoscopic erosive esophagitis from 1997 to 2022: a meta-analysis
Authors: Witarto Andro Pramana , Witarto Bendix Samarta , Pramudito Shidi Laras , Ratri Lintang Cahyaning , Wairooy Nabilah Azzah Putri , Konstantin Tiffany , Putra Achmad Januar Er , Wungu Citrawati Dyah Kencono , Mufida Annisa Zahra , Gusnanto Arief
Published: September 2023

Erosive esophagitis (EE) is the part of gastroesophageal reflux disease (GERD) spectrum and may progress to esophageal adenocarcinoma. Due to its progressivity and unclear prevalence, we aim to identify the factors contributing in EE to decide the need for further examination. We performed a PRISMA 2020-based systematic search through PubMed and other resources up to June 2, 2022. Study quality was assessed using the Newcastle–Ottawa Scale (NOS). The odds ratio (OR) of each factor and worldwide prevalence of EE were measured. There are 114 observational studies included with a total of 759,100 participants. Out of 29 factors, the significant risk factors are age ≥ 60 y.o. (OR 2.03 [1.81–2.28]), White/Caucasian (OR 1.67 [1.40–1.99]), unmarried (OR 1.08 [1.03–1.14]), having GERD ≥ 5 years (OR 1.27 [1.14–1.42]), general obesity (OR 1.78 [1.61–1.98]), central obesity (OR 1.29 [1.18–1.42]), diabetes mellitus (DM) (OR 1.24 [1.17–1.32]), hypertension (OR 1.16 [1.09–1.23]), dyslipidemia (OR 1.15 [1.06–1.24]), hypertriglyceridemia (OR 1.42 [1.29–1.57]), hiatal hernia (HH) (OR 4.07 [3.21–5.17]), and non-alcoholic fatty liver disease (NAFLD) (OR 1.26 [1.18–1.34]). However, H. pylori infection (OR 0.56 [0.48–0.66]) and atrophic gastritis (OR 0.51 [0.31–0.86]) are protective towards EE. This study demonstrates that age, ethnicity, unmarried, long-term GERD, metabolic diseases, HH, and NAFLD act as risk factors for EE, whereas H. pylori infection and atrophic gastritis act as protective factors. These findings may enable a better understanding of EE and increase greater awareness to address its growing burden.
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Authors: Deng Bowen , Zhong Peichen , Jun KyuJung , Riebesell Janosh , Han Kevin , Bartel Christopher J. , Ceder Gerbrand
Published: September 2023

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in LixMnO2, the finite temperature phase diagram for LixFePO4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.
EU-27 ecological footprint was primarily driven by food consumption and exceeded regional biocapacity from 2004 to 2014
Authors: Galli Alessandro , Antonelli Marta , Wambersie Leopold , Bach-Faig Anna , Bartolini Fabio , Caro Dario , Iha Katsunori , Lin David , Mancini Maria Serena , Sonnino Roberta , Vanham Davy , Wackernagel Mathis
Published: September 2023

The European Union (EU) plans to decarbonize the region by 2050. As highlighted by the Green Deal and Farm to Fork Strategy, food systems are essential for this transition. Here we investigate the resource dependence and carbon emissions of the EU-27’s food systems from 2004 to 2014 via an ecological footprint (EF)-extended multi-regional input–output approach, accounting for demand and supply (including trade), and considering multiple externalities. Food contributes towards almost a third of the region’s EF, and appropriates over half of its biocapacity. Average reliance on biocapacity within national borders decreased, while reliance on intra-EU biocapacity increased; yet a quarter of the biocapacity for food consumption originates from non-EU countries. Despite a reduction in both total EF and food EF over the study period, EU-27 residents demand more from nature than the region’s ecosystems can regenerate—highlighting the need for new or strengthened food and trade policies to enable a transformation to sustainable EU food systems.
Synthesis of uniformly dispersed Fe2TiO5 nanodisks: a sensitive photoelectrochemical sensor for glucose monitoring in human blood serum
Authors: Lu Wenbo , Zhang Rui , Zhang Xue , Shi Yufen , Wang Yupeng , Shi Huanhuan
Published: September 2023

A photoelectrochemical (PEC) sensor was constructed, using Fe2TiO5 nanodisks under visible light irradiation, for the determination of glucose in human blood serum.
Two-dimensional isomer differentiation using liquid chromatography-tandem mass spectrometry with in-source, droplet-based derivatization
Authors: Heiss Derik R. , Amoah Enoch , Badu-Tawiah Abraham K.
Published: September 2023

Accelerated droplet chemistry aids chromatographic retention time data and tandem mass spectrometry to differentiate saccharide isomers.
Rapid single crystal growth via guest displacement from host–guest complexes
Authors: Horvath Mikayla L. , Jumbelic Caylee E. , Burynski Rosemarie A. , Mistrot M. Brody , Pike Robert D. , Smith Brian J. , Arslan Hasan
Published: September 2023

A single crystal growth method for low solubility polycyclic aromatic substrates based on competitive host–guest equilibria is developed.
Li+ mobility powered by a crystal compound for fast Li–S chemistry
Authors: Chen Ben , Li Boxin , Bi Jingxuan , Du Hongfang , Wang Siying , Liu Lei , Xie Linghai , Sun Jinmeng , Du Zhuzhu , Ai Wei
Published: September 2023

A Li-based crystal composited with carbon (LiPN2@C) has been synthesized by a one-step annealing of Li+ absorbed melamine polyphosphate, which presents strong LiPS adsorption and fast Li+ transport for a Li2S cathode.
A novel bifunctional thioarsenate based on unprecedented molecular [Cd4As8Se16(Se2)2]8− cluster anions
Authors: Chen Xin , Zhou Sheng-Hua , Zhang Chao , Lin Hua , Liu Yi
Published: September 2023

A novel molecular quaternary thioarsenate, Cs2CdAsSe5, possesses an unprecedented windmill-like [Cd4As4Se16(Se2)2]8− cluster and exhibits remarkable photocurrent response and large birefringence.
Swift C–C bond insertion by a 12-electron palladium(0) surrogate
Authors: Breitwieser Kevin , Dankert Fabian , Grünwald Annette , Mayer Paula R. , Heinemann Frank W. , Munz Dominik
Published: September 2023

The selective activation of C–C bonds holds vast promise for catalysis.
Study on the optical properties and electronic structures of Ba-doped KH2PO4 crystals
Authors: Hu Hao , Hong Wei , Liu Tingyu , Zhao Longfeng , Zhu Jiachen
Published: September 2023

Electronic structure and one-dimensional configurational coordinate diagrams considering the electron–phonon coupling are derived to calculate the spectra.
Realizing luminescent from cuprous iodide complexes with high quantum yields by introducing planar aromatic groups and modification with halogen atoms on the ligand
Authors: Mensah Abraham , Chen Wei-Min , Kweku Ennin Vendish , Liu Peng-Lai , Shao Juan-Juan , Wang Fang-Ming , Chen Li-Zhuang
Published: September 2023

Five novel AIO-structured cuprous iodide hybrid materials are prepared by introducing planar aromatic groups on the ligand DABCO. All the complexes have good stability, solubility, and high emission quantum yields (QYs) ranging from 70.3–95.3%.
Optimised synthesis and further structural diversity of ytterbium benzene-1,4-dicarboxylate MOFs
Authors: Chamberlain Thomas W. , Yasmine  , Coulthard Claire T. , Clarkson Guy J. , Degirmenci Volkan , Krisnandi Yuni K. , Walton Richard I.
Published: September 2023

The synthesis of coordination polymers from a single metal cation and a bridging ligands with small changes in reaction conditions yields a set of distinct materials; their hydrothermal stability is related to their structural characteristics.
First-principles simulation of X-ray spectra of graphdiyne and graphdiyne oxides at the carbon K-edge
Authors: Ming Jing , Zhang Jun-Rong , Song Xiu-Neng , Li Xin , Hua Weijie , Ma Yong
Published: September 2023

The experimental C 1s near-edge X-ray absorption fine-structure (NEXAFS) spectra of graphdiyne (GDY) show an evident change at different exposure periods, which is explained by oxidation.
Exploring π–π interactions and electron transport in complexes involving a hexacationic host and PAH guest: a promising avenue for molecular devices
Authors: Singh Haobam Kisan , Nath Upasana , Keot Niharika , Sarma Manabendra
Published: September 2023

Single isolated molecules and supramolecular host–guest systems, which consist of π–π stacking interactions, are emerging as promising building blocks for creating molecular electronic devices.
Cu–Fe bimetallic MOF enhances the selectivity of photocatalytic CO2 reduction toward CO production
Authors: Yang Huayong , Zhang Min , Guan Zhongjie , Yang Jianjun
Published: September 2023

Catalysts were designed to maximize charge migration and electron–hole separation rate and thereby enhance the selectivity of the photocatalytic CO2 reduction reaction toward CO production.
Nickel-hydroxide-encapsulated polyacrylamide as a novel adsorptive composite for the capture of methylene blue from wastewater
Authors: Marey A. , Adel Marzouk , El Naggar Ahmed M. A. , El-Zahhar Adel A. , Taha Mohamed H.
Published: September 2023

Nickel hydroxide nanoparticles were used to encapsulate molecules of polyacrylamide to conserve the polymer because it is water-soluble. Therefore, a novel adsorptive composite is produced for utilization in the removal of MB dye from wastewater.
Effects of halogen atom substitution on luminescent radicals: a case study on tris(2,4,6-trichlorophenyl)methyl radical-carbazole dyads
Authors: Nakamura Kazuhiro , Matsuda Kenshiro , Xiaotian Rui , Furukori Minori , Miyata Satoshi , Hosokai Takuya , Anraku Kosuke , Nakao Kohei , Albrecht Ken
Published: September 2023

A series of halogenated carbazole-TTM radical dyads are evaluated, and the absence of heavy atom effects was systematically studied.
Mechanically recyclable melt-spun fibers from lignin esters and iron oxide nanoparticles: towards circular lignin materials
Authors: Thalakkale Veettil Unnimaya , Moreno Adrian , Huertas-Alonso Alberto J. , Morsali Mohammad , Pylypchuk Ievgen V. , Liu Li-Yang , Sipponen Mika H.
Published: September 2023

Melt spinning of lignin C18 fatty acid esters in the presence of magnetite nanoparticles provides a facile and green way to magnetically responsive microfibers for water purification and more.
Facet-dependent electrocatalytic oxidation activity of Co3O4 nanocrystals for 5-hydroxymethylfurfural
Authors: Zhang Zhenchuan , Yang Zhaohui , Wei Chenyang , Liu Zhenghui , Mu Tiancheng
Published: September 2023

Metal oxide catalysts’ performance depends on the surface arrangement and coordination of metal cations and oxygen anions on the exposed facets. The primary factor is the difference in HMF adsorption energy on various crystal facets.
Construction of hierarchically chiral metal–organic frameworks for fast and mild asymmetric catalysis
Authors: Sharifzadeh Zahra , Razavi Sayed Ali Akbar , Morsali Ali
Published: September 2023

Here, CMOF(ASP) is synthesized as a chiral Zr-fumarate framework functionalized with l-aspartate for highly efficient catalysis of ring opening and nitroaldol reactions and asymmetric synthesis of oxazolidinone in mild and green conditions.
Advancements in catalysts for glycerol oxidation via photo-/electrocatalysis: a comprehensive review of recent developments
Authors: Kumar Mohit , Meena Bhagatram , Yu Aimin , Sun Chenghua , Challapalli Subrahmanyam
Published: September 2023

Photoelectrocatalytic and electrocatalytic oxidation of glycerol to valuable products relies on robust, highly active photo-/electrocatalysts. This review emphasizes glycerol conversion significance and recent advancements in its valorization.
Platinum-group elements and gold in silver coinage and the issue of salt cementation
Authors: Albarède Francis , Malod-Dognin Chloé , Télouk Philippe
Published: September 2023

A new analytical procedure allows platinum-group elements and gold to be measured in ancient silver coins. The results show that gold cementation was not a significant source of silver for Athenian coinage.
Establishing a unified paradigm of microwave absorption inspired by the merging of traditional microwave absorbing materials and metamaterials
Authors: Guo Mengchao , Wang Xiaokun , Zhuang Haiyan , Dai Yuyao , Li Wei , Wei Xuyao , Tang Dongming , Zhang Baoshan , Chen Ping , Yang Yi
Published: September 2023

The merging of traditional microwave absorbing materials with metamaterials holds significant potential for enhancing microwave absorber performance.
Green synthesis of orthorhombic Mn2O3nanoparticles; influence of the oxygen vacancies on antimicrobial activity and cationic dye degradation
Authors: Rajaram Prammitha , Jeice Ambrose Rejo , Jayakumar Kumarasamy
Published: September 2023

An environmentally friendly bottom-up method for oxidizing and reducing heterocyclic chemicals from biological sources and producing metal oxides is proposed.
Hierarchical sulfur-doped scaly carbon coupled with a cerium oxide nanoparticle-based electrochemical sensor for the sensitive determination of uric acid
Authors: Zhu Di , Li Xinying , Fu Lili , Bai Tianshuo , Wang Qin , Ma Chunlei , Sun Xin , Lin Lixin , Li Xuemei
Published: September 2023

A novel CeO2@S-SC material was constructed, which demonstrated a strong electrochemical response to uric acid due to the excellent synergistic effect.
Direct and steady state rate constants of C2H6 + X (X = H, Cl, OH): influence of the van der Waals well
Authors: Cheng Wanli , Wang Wenji
Published: September 2023

The experimental rate constants switch from the direct rate constants to the steady state ones upon deepening the van der Waals well.
Hosting of diamantane alcohols in water and hydrogen-bonded organic solvents: the (non-)classical hydrophobic effect
Authors: Usenik Andrea , Alešković Marija , Roca Sunčica , Markuš Iva , Šekutor Marina , Požar Josip
Published: September 2023

Guest hydration sphere melting shifts cyclodextrin inclusion thermodynamics from classical towards non-classical, where with cucurbiturils it is enthalpy-driven despite . Binding with γ-CD in organic solvents is enthalpy-driven with .
A single-pot synthesis of 4-hydroxybenzophenones via acid-catalyzed alkoxylation of p-quinone methides followed by DDQ-assisted oxo-demethoxylation
Authors: Mahey Jasbir Kaur , Pawara Chunilal B. , Kamble Sumit B.
Published: September 2023

A single-pot, two-step approach has been established based on the alkoxylation of p-QMs using readily accessible Amberlyst-15 and DDQ-assisted oxo-demethoxylation to synthesize highly valuable 4-hydroxybenzophenones (81–99%) at room temperature.
Ionic liquid wrapped Co3O4 embedded N doped porous carbon for the precise monitoring of salbutamol in urine samples for dope tests
Authors: Rehman Muhammad Usman Ur , Mersal Gaber A. M. , Farid Muhammad Farhan , Al-Ghamdi Azza A. , Al-Sulami Ahlam I. , Fazal Muhammad Waseem , Ibrahim Mohamed M. , Majeed Saadat , Akhtar Naeem
Published: September 2023

Herein we report the fabrication of a non-enzymatic electrochemical sensor by wrapping benzimidazolium-1-acetate liquid (IL) around Co3O4 embedded N-doped porous C (IL@NC–Co) for the detection of salbutamol in urine for dope tests.
Sensing nitrophenols and luminescent ink applications of sulfur quantum dots
Authors: Tammina Sai Kumar , Priyadarshi Ruchir , Rhim Jong-Whan
Published: September 2023

Highly luminous SQDs have demonstrated their potential as effective fluorescent ink for anti-counterfeiting applications as well as promising sensors for 4- and 2-NP pollutants.
A universal polymer precursor strategy for precise synthesis of uniform hairy carbon dots and polymer dots
Authors: Zhu Xueer , Zou Ying , Zeng Shanshan , Huang Yifu , Tan Lilin , Zhang Hefeng
Published: September 2023

A universal polymer precursor strategy was developed for the precise synthesis of uniform C-dots and P-dots by co-carbonization or cross-linking with amine compounds.
Developing a gradient titanium dioxide/amorphous tantalum nitride electron transporting layer for efficient and stable perovskite solar cells
Authors: Gou Yue , Wang Haoyan , Li Yutao , Zhao Chenyu , Fan Lin , Wei Maobin , Liu Huilian , Yang Jinghai , Wang Fengyou , Yang Lili
Published: September 2023

A gradient TiO2/a-TaNx electron transport layer was developed for perovskite solar cells. Insights into the relation between the surface elements, charge transfer dynamics, and crystallization of the perovskite have been elucidated in detail.
Multipoint-bridging structure with a piezoelectricity-induced S-scheme junction for piezoelectricity-enhanced photoelectrochemical H2O2 production
Authors: Chen Chenpu , Cheng Jun
Published: September 2023

A novel photoanode is prepared by bridging a vertical p-type CdS nanowire array by transverse Au nanorods for piezoelectricity (PE)-enhanced photoelectrochemical H2O2 production, and a new concept of PE-induced S-scheme junctions is proposed.