bluuebunny/crossref_metadata_2025_split huggingface dataset:
African Hospital‐Based Paediatric Palliative Oncology Care Independent of Economic Indicators: An International Society of Paediatric Oncology (SIOP) Global Mapping Programme Survey
Authors: Mauree Angidi , Myezo Khumo , Ranasinghe Neil , Challinor Julia , Bandini Rossella , Burns Kathryn , Eyal Katherine , Downing Julia , Pritchard‐Jones Kathy , Bouffet Eric , Geel Jennifer 
Published: February 2025

ABSTRACTBackgroundPaediatric palliative care (PPC) is considered an essential component of the management of children and adolescents with cancer. The International Society of Paediatric Oncology Global Mapping Programme (SIOP GMP) surveyed hospital‐based paediatric oncology facilities across Africa from 2018 to 2020 to document PPC and provision of PPC services. We aimed to assess possible correlations between existing PPC services across Africa with economic indicators.ProcedureAn electronic and paper survey was widely distributed to elicit the presence of components of PPC: PPC teams, bereavement counselling services, patient support groups, and spiritual and religious support. Results were correlated with the countries’ Gini coefficient, World Bank income status indicators and Human Development Index.ResultsHospital‐based paediatric oncology facilities in 16/54 African countries reported having all four PPC services, while those in 12 countries reported having none of the four PPC services. No clear correlations were found between provision of such services and selected economic factors.ConclusionsThis study assesses components of PPC through four binary questions and demonstrates that hospital‐based paediatric oncology facilities with limited resources caring for children and adolescents can provide PPC. Adoption of the World Health Organization's conceptual framework for palliative care and knowledge transfer between African facilities on the integration of PPC into paediatric oncology care, would benefit the increasing numbers of children and adolescents with cancer across the continent.
Synthesis of nonlinear heteroaromatic donor–acceptor conjugated polymers: Structural, theoretical, electrochemical, and optical properties
Authors: Sunitha M. S. , Naik Praveen , Vishnumurthy K. A. , Adhikari Airody Vasudeva 
Published: February 2025

AbstractThis study presents a new class of donor–acceptor (D–A) type NLO‐active polymeric materials (P1–4), bearing 3,4‐disubstituted thiophene as electron donor and 1,3,4‐oxadiazole as electron acceptor units, along with various aromatic spacers, namely: phenylenevinylene (P1), 3,4‐ethylenedioxythiophene‐EDOT (P2), naphthalene (P3), and biphenyl group (P4). Their optical and electrochemical behavior was thoroughly examined using cyclic voltammetry, UV–visible absorption spectroscopy, fluorescence emission spectroscopy, and Z‐scan technique for nonlinear optical assessments. Additionally, Density Functional Theory analysis and Molecular Electrostatic Potential mapping were carried out to understand the charge distribution and electronic structure in the repeating units of polymers. The influence of the incorporated conjugated π‐linkers on their molecular geometry and optoelectronic properties was analyzed to reveal the relationship between molecular structures and optoelectronic characteristics. Interestingly, P1–4 exhibited distinctive electrochemical band gaps, and noteworthy optical limiting behavior attributed to efficient two‐photon absorption, demonstrating their potential for optoelectronic and photonic applications. Among the new polymers P1–4, P2 displayed the highest two‐photon absorption coefficient.Highlights
A class of D–A type polymers with varied aromatic π‐spacers were synthesized.
New polymers were characterized as potential optical limiting materials.
Electronic and charge distribution properties were studied by DFT and MESP.
Optical and electrochemical studies showed suitability for nonlinear optics.
TPA values are comparable to those typically found in top‐tier NLO materials.
Planting and replanting: Continuity and change over four decades of forest restoration in Himachal Pradesh, India
Authors: Fleischman Forrest , Rana Pushpendra , Fischer Harry , Guleria Vijay , Rana Rajesh , Ramprasad Vijay 
Published: February 2025

Societal Impact StatementIndia has a long history of planting trees to restore ecosystem services providing an opportunity to evaluate long‐term ecosystem restoration processes. We show that these programs have shifted over time in response to public demands as well as through changes in the government's vision for forests. These shifts point towards opportunities and limits for political responsiveness in the design and implementation of restoration programs. Independent evaluations have shown that the tree planting programs we study often fail to achieve their goals, raising questions about their benefits, and risks from positioning tree planting as a panacea for social and environmental problems.Summary

Aims: Interest in forest restoration has increased in recent years with the goal of increasing carbon storage, protecting biodiversity, and improving the delivery of ecosystem services to aid rural livelihoods. However, there is little systematic analysis of how this trend relates to broader histories of landscape interventions.
Methods: We analyze a dataset comprising 36 years of government plantation records from the forest department of the Indian Himalayan state of Himachal Pradesh.
Findings: Restoration‐oriented tree planting peaked in the 1980s and 1990s with heavy domestic funding. Counter to dominant policy narratives, most plantation programs did not formally involve the participation of local people and were not funded by donors or carbon markets. Over time, planting shifted away from commercial timber species towards a more diverse set of native broadleaf species, reflecting local preferences for the production of firewood, fodder, and other non‐timber forest products and ecosystem services as well as changing conceptions by government agencies about what and who a forest is meant to serve. Over time, the number of programs sponsoring tree planting has proliferated, reflecting the ways that tree planting has been framed as the solution to a growing number of problems, ranging from poverty alleviation to climate adaptation.
Conclusion: The current global focus on forest restoration and nature‐based climate solutions represents a reframing of long‐existing policies and programs in this region. As with past policy changes, restoration practices are likely to be influenced by long‐term histories, entrenched practices, and local political influences.
Quantitative Systems Pharmacology Model to Predict Target Occupancy by Bruton Tyrosine Kinase Inhibitors in Patients With B‐Cell Malignancies
Authors: Demin Oleg , Ou Ying , Kolesova Galina , Shchelokov Dmitry , Stepanov Alexander , Musatova Veronika , Sahasranaman Sri , Zhao Yating , Liu Xiangyu , Tang Zhiyu , Hanley William D. 
Published: February 2025

ABSTRACTThe effectiveness of Bruton tyrosine kinase (BTK) inhibitors is influenced by the level of BTK occupancy in target tissues. In randomized phase 3 studies, progression‐free survival (PFS) with zanubrutinib was superior to ibrutinib, whereas acalabrutinib was noninferior to ibrutinib in previously treated chronic lymphocytic leukemia. To establish a link between numerical differences in BTK occupancy and differentiated efficacy profiles among three covalent BTK inhibitors, quantitative systems pharmacology (QSP) modeling was employed. The model was developed to describe available clinical BTK occupancy data in patients with B‐cell malignancies. Simulations of BTK occupancy were conducted for various clinical scenarios (e.g., dose interruption) and for bone marrow (BM), for which routine measurements are difficult. This model describes pharmacokinetics of BTK inhibitors; intracellular concentration of BTK inhibitors in peripheral blood mononuclear cells (PBMCs), BM, and lymph nodes (LNs); binding of BTK inhibitors with BTK; and BTK turnover rate. The model was validated using available clinical BTK occupancy data. Consistent with observed clinical data, the model predicted that zanubrutinib 160 mg twice daily resulted in higher median trough BTK occupancy in PBMCs, LNs, and BM compared with ibrutinib and acalabrutinib. Although the BTK occupancy differences at trough were relatively small between the BTK inhibitors, the differences were more pronounced after dose interruption. The current work underscores the importance of maintaining high BTK occupancy at steady‐state trough and during treatment interruption to ensure maximal efficacy and provides an example of combining in vitro and clinical data to model receptor occupancy in tissues where measurements are challenging.
Theoretical Insights of the Non‐Rigid Behavior of Benzophenone by Franck‐Condon Factors Approach
Authors: Flores‐Larrañaga Rafael , Castro María Eugenia , Palma Alejandro , Melendez Francisco J. 
Published: February 2025

ABSTRACTBenzophenone is a molecule with several extremely relevant characteristics, widely used as a type‐2 photoinitiator due to its unique electronic properties and a very efficient intersystem crossing. In general, benzophenone can absorb directly to S1 or S2 states, but S0 → S1 transition is weak. Also, benzophenone has symmetric activity of the torsional modes of the phenyl groups, suggesting that is a non‐rigid molecule. This work has two fundamental purposes. The first is to examine the ground state (S0) and first singlet excited state (S1) of benzophenone using TD‐DFT methodology to generate the potential energy surface (PES) to understand its non‐rigid behavior; and the second, to examine the Franck‐Condon factors (FC factors) between the transition S0 → S1. From our results, the most accurate was the hybrid functional PBE0. From the PES analysis of S0 and S1 states, we observe that several minima were located and that they are separated by relative low energy barriers. The global minimum of S0 is found at θ1/θ2 = 28.15° and for S1 at θ1/θ2 = 20.71°. Interestingly, the PES of S1 state shows a very extensive area of minimum energy and a local minimum located at θ1 = 90.71°/θ2 = 0.71°. From the vibrational spectra, we observe two intense signals that correspond to the symmetric phenyl twisting of normal mode 2 (23 and 24), and a combination between the symmetric hydrogen scissoring of 441 and 23. As the vibronic spectrum tells, this transition is forbidden by the orbital theory but it is electronically allowed. Also, from the Duschinksy matrix, we observe a high mixing of vibrational modes.
CASHeart: A database of single cells chromatin accessibility for the human heart
Authors: Jiang Qun , Chen Xiaoyang , Gao Zijing , Jia Jinmeng , Chen Shengquan , Jiang Rui 
Published: February 2025

AbstractHuman heart single‐cell chromatin accessibility data reveal the diversity and complexity of heart cells at the epigenomic level, providing a detailed perspective for understanding the molecular mechanisms of heart development, function maintenance, disease occurrence, and therapeutic response. However, the current human heart single‐cell chromatin accessibility data are relatively scarce, lacking large‐scale, high‐quality, and integrated datasets. To facilitate research and utilization, we have established a comprehensive database of human heart single‐cell chromatin accessibility data, CASHeart. This database collects sequencing fragment files from publicly available papers, processes and counts data for 212,600 human heart cells, and provides transformed gene activity scores. All data are accessible for browsing and download via the online platform. We demonstrate that the data provided by CASHeart reveal heart cell type heterogeneity more effectively than the original data, aiding in the analysis of differentially accessible chromatin regions and activated genes. Moreover, we show that the incorporation of single‐cell chromatin accessibility data and transformed gene activity scores from CASHeart as reference datasets enhances the analysis of heart single‐cell epigenomic and transcriptomic data, whereas the unified chromatin accessible regions provided by CASHeart can assist in the study of gene regulation and genetic variation in human cardiac cells.
Importance of the Study of the Right Heart Chambers in Symptomatic Acute Pulmonary Embolism
Authors: Rodríguez‐Núñez Nuria , Virgós‐Pedreira Alejandra , Illade‐Fornos Alfonso , Ferreiro‐ Fernández Lucía , Toubes‐Navarro María E. , Valdés‐Cuadrado Luis 
Published: February 2025

ABSTRACTWe present the case of a 42‐year‐old woman on oral contraceptives that presented to the emergency department with pain and swelling in the left lower limb. Diagnosis of extensive deep vein thrombosis was established. A few minutes later, she exhibited signs of shock and hemodynamic instability, thus raising suspicion of high‐risk acute pulmonary thromboembolism. Prior to the administration of fibrinolytic treatment, a bedside transthoracic echocardiography was performed that excluded right ventricular dilatation. Then, the study was complemented with a thoraco‐abdominal computed tomography scan that demonstrated a large retroperitoneal hematoma as the cause of the shock. In conclusion, a transthoracic echocardiography should be performed before initiating thrombolytic therapy in hemodynamically instable patients with strong suspicion of high‐risk pulmonary embolism.
Novel 1,3‐Benzenedisulfonamides as Antiplatelet Agents: Design, Synthesis, Biological Evaluation, and In Vitro Cytotoxicity Study
Authors: Zhang Zhi‐Hao , Liu Xiu‐Jie , Liu Xu‐Guang 
Published: February 2025

Abstract1,3‐Benzenedisulfonamide analogues with obvious antiplatelet and cytotoxicity restricted these compounds as candidate drugs. This article modified the side chains of 1,3‐benzenedisulfonamide analogues by introducing less bulky groups substituted with benzene or heterocycles to reduce their toxicity. Target compounds were synthesized by etherification, chlorosulfonation, and amination reactions. All the derivatives were assessed for their antiplatelet activity effects induced by arachidonic acid and adenosine diphosphate, respectively. The cell toxicity data of six compounds with excellent antiplatelet activity were evaluated，and compound 9a displayed lower cytotoxicity than picotamide in four test concentrations. In addition, 9a was selected to dock with the receptor P2Y12, and each of the synthesized compounds in silico molecular properties were predicted. Comparing the data obtained with other trisubstituted series of 1,3‐benzenedisulfonamides, tetra‐substituted compounds could have obvious antiplatelet activity and low cytotoxicity, and their structural direction is worthy of exploration.
Investigating the Antibacterial and Antitumoral Activities of New Copper(II) Complexes with Trifluoromethyluracil Isomers
Authors: Pereira Gabriele de Menezes , Nunes Julia Helena Bormio , Frajácomo Silmara Cristina Lazarini , Lustri Wilton Rogério , Bergamini Fernando Rodrigues Goulart , Moreira Josélia Cristina de Oliveira , Pontes Robson , Ruiz Ana Lucia T. G. , de Carvalho João Ernesto , Barros Wdeson Pereira , Corbi Pedro Paulo 
Published: February 2025

AbstractNew copper(II) complexes, derived from the isomers 5‐(trifluoromethyl)uracil (L1) and 6‐(trifluoromethyl)uracil (L2) with 2,2′‐bipyridine (Bpy), [Cu(H2O)(L1)2Bpy] and [Cu(H2O)(L2)2Bpy], were synthesized, characterized, and evaluated for their antibacterial and antitumoral properties. Chemical analyses suggest the molecular formula CuC20H12F6N6O4·H2O for both complexes. Infrared spectroscopic analyses indicate that trifluoromethyluracil isomers coordinate to copper(II) by the oxygen atoms. Structural confirmation of the [Cu(H2O)(L2)2Bpy] complex was obtained by single crystal X‐ray diffraction, where two L2 molecules coordinate to the copper(II) ion by both oxygen atoms from carbonyl groups. The complexes demonstrated antibacterial activity against Gram‐positive Staphylococcus aureus and Bacillus cereus, and Gram‐negative Pseudomonas aeruginosa and Escherichia coli strains. The [Cu(H2O)(L1)2Bpy] complex exhibited the most promising results against P. aeruginosa, with a minimum inhibitory concentration (MIC) value of 0.478 mmol L−1. The [Cu(H2O)(L1)2Bpy] complex demonstrated antiproliferative effects on U251 and MCF‐7 cells, with GI50 values (concentration that inhibits 50% of cell growth) of 2.18 ± 1.17 and 16.00 ± 10.07 µmol·L−1, whereas the [Cu(H2O)(L2)2Bpy] complex inhibited the growth of FaDu and U251 cells (GI50 values 4.70 ± 2.69 µmol·L−1 and 9.06 ± 3.86 µmol·L−1, respectively). Neither the precursors nor the copper(II) complexes affected the structure of CT‐DNA at the evaluated concentrations, suggesting that DNA is not the main cellular target of the complexes.
Synthesis of Oxygen‐Rich Edge Functionalized MoS2 and WS2 Quantum Dots for Cell Imaging
Authors: Routh Parimal 
Published: February 2025

AbstractIn the recent years, inexpensive and high‐yield production of metal dichalcogenides quantum dots (QDs) are essential for practical applications. A versatile and eco‐friendly ball milling method has been developed for synthesis of water‐soluble mono layers with oxygen‐rich edge functionalized MoS2 and WS2 QDs. The resultant dichalcogenides QDs have a wide range of solubility in various polar solvents. Our effortless synthesis method leads to very strongly greenish‐blue luminescent QDs. This synthesis technique can create a suitable band gap, i.e., 2.28 eV for MoS2 and 2.83 eV for WS2 QDs from commercially available multilayer bulk precursors. Both QDs exhibited two transition energy points. The fluorescence spectrum showed a wide range of emissions due to polydisperse nature of the QDs. The water soluble and photoluminescence active QDs were used for cell imaging purposes.
Recent Developments in Polymeric Adsorbents for CO2 Capture
Authors: Kaur Jasmine , Singh Sudhir Kumar , Gupta Raj Kumar , Bhunia Haripada , Dubey K. A. , Chaudhari C. V. 
Published: February 2025

AbstractThe increasing reliance on fossil fuels and anthropogenic activities has led to rising CO2 emissions, contributing significantly to global warming. Carbon capture technologies are essential in mitigating these effects, with post combustion CO2 adsorption emerging as a promising technique. The field of polymer is rapidly growing with continuous innovations in polymer science, customisation techniques, and adsorption performance. Moreover, the information is scattered throughout the literature and needs better compilation. This review highlights the developments in polymeric adsorbents over the past decade for CO2 capture. These adsorbents offer greater versatility due to their tunable structures and functional properties. Chemical modification, such as amine functionalization, and increased porosity enhances their CO2 adsorption capacity and selectivity. Due to high amine densities, polymeric amines like PEI, supported on other adsorbents, have shown superior performance. Additionally, waste polymer‐based adsorbents offer the dual benefit of CO2 capture and environmental pollution reduction. By presenting these developments, we illustrate how polymeric materials related innovations drive advancements in sustainable carbon capture technologies.
Exploring Elemental Sulfur‐Solvent Interactions via Density Functional Theory
Authors: Tian Bo , Fan Zhou , Tao Hou , Liu Zhijiang , Zhang Ziyang 
Published: February 2025

AbstractIn order to further develop a comprehensive understanding of the weak interactions between elemental sulfur (S8) and solvent molecules (carbon disulfide(CS2), dimethyl disulfide(DMDS), dimethylformamide(DMF), dimethyl sulfoxide(DMSO)), we have investigated the intermolecular interactions between elemental sulfur and solvents based on density functional theory (DFT). Through electrostatic potential (ESP), frontier molecular orbitals (FMO), independent gradient model based on the hirshfeld (IGMH) analysis, atoms in molecules (AIM) topological analysis, and energy decomposition analysis (EDA), the results show that there are extensive van der Waals interactions between elemental sulfur and solvent molecules. IGMH method, AIM topological analysis and EDA results indicate that van der Waals dispersion attraction is a significant contributor to the total interaction energy of elemental sulfur with the solvent. The combination of various intermolecular non‐bonding forces determines the strength of the interaction between S8 and the solvent. In addition, the difference in the interaction between solvent and elemental sulfur is mainly due to the unsaturated/polar functional group structure. Considering the structural properties of the S8 molecule, avoiding substituents in the solvent molecule that have spatial site‐barrier and electron‐withdrawal effects is a feasible way to develop new efficient sulfur solvent systems.
Site Directed Mutagenesis of the Cyc2 Outer Membrane Protein from Acidithiobacillus ferrooxidans Reveals a Critical Role for Bound Iron Atoms in Extracellular Electron Transfer
Authors: Su Zihang , Chao Zhongmou , Jiang Virginia , Daniel Susan , Banta Scott 
Published: February 2025

AbstractExtracellular electron transfer (EET) processes by metal respiratory bacteria rely on outer membrane proteins (OMPs) to exchange electrons across the insulating cell membrane. The most studied OMPs from metal reducing bacteria contain multiple sequential heme groups. However, many iron‐oxidizing bacteria, including the industrial bioleaching microbe Acidithiobacillus ferrooxidans, contain monoheme OMPs and the mechanism of electron transfer through these smaller structures has not been elucidated. Computational modeling was previously used to predict two iron ion binding sites in the Cyc2 protein structure from A. ferrooxidans. To determine if these binding sites are critical for protein function, the monoheme Cyc2 OMP from A. ferrooxidans is recombinantly expressed in E. coli outer membrane vesicles (OMVs) which are then incorporated into biomimetic cell‐membrane supported lipid bilayers (SLB) on electrodes to measure electron transfer. Site‐directed mutagenesis is used to disrupt the putative ion binding sites predicted from modeling to elucidate the mechanism. It is confirmed that the Cyc2 protein is capable of EET without the need for soluble iron or other accessory proteins. These results confirm the critical role of bound metal ions in the A. ferrooxidans EET mechanism, and it is expected that homologous monoheme OMPs will have similar conduction pathways.
Instantaneous Self‐Healing Chitosan Hydrogels with Enhanced Drug Leakage Resistance for Infected Stretchable Wounds Healing
Authors: Li Jiajia , Du Chen , Yang Xiaoping , Yao Yingxia , Qin Di , Meng Fanhu , Yang Shuangshuang , Tan Yi , Chen Xiguang , Jiang Wenqing , Liu Ya 
Published: February 2025

AbstractSelf‐healing hydrogels are intelligent wound dressings to repair structural damage caused by limb movement, demonstrating advantages in stretchable wound management. Chitosan is widely used in the preparation of hydrogels due to the biocompatibility and biodegradability. However, the self‐healing efficiency and mechanical strength of chitosan hydrogels are not ideal. To address the issues, three self‐healing hydrogels: the single schiff base network hydrogels (OH), the double schiff‐base bond network hydrogel (OHD), and borate ester bond/schiff base bond (OHPB) are designed. The self‐healing time of OHPB is only 0.7 s measured by real‐time electrochemical test, while the self‐healing time of OH and OHD is 3.5 h and 1.5 h. Furthermore, OHPB hydrogel exhibits the desirable mechanical strength and tissue adhesion. Following the destruction‐repair process, CIP and exosome loaded OHPB (ec⊂OHPB) hydrogel displays approximate 100% drug leakage resistance to achieve long‐term antibacterial, cells migration promotion and M2 polarization. ec⊂OHPB hydrogel significantly accelerates infected stretchable wounds healing by relieving inflammation, facilitating angiogenesis and collagen deposition, promoting epidermal remodeling. Consequently, OHPB hydrogel with instantaneous self‐healing property and enhanced drug leakage resistance performance makes it possible to broaden the application prospects of chitosan hydrogel dressings.