bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pyridinium‐Functionalized Ionic Porous Organic Polymer for Rapid Scavenging of Oxoanions from Water
Authors: Nayak Shibashis , Sahoo Aniket , Naidu G Swarna , Giri Arkaprabha , Patra Abhijit 
Published: May 2023

AbstractMetal oxoanions adversely affect the food chain through bioaccumulation and biomagnification. Therefore, they are among the major freshwater contaminants that require immediate remediation. Although several adsorbents are developed over the years for sequestering these micropollutants, the selective removal of oxoanions remains still a formidable challenge. Herein, pyridinium and triazine‐based ionic porous organic polymer, iPOP‐Cl, developed through a Brønsted acid‐catalyzed aminal formation reaction, is reported as a suitable anion exchange material for the selective removal of metal oxoanions from wastewater. The positively charged nitrogen centers, along with exchangeable chloride counter‐ions in the porous polymer, allow facile oxoanion uptake. iPOP‐Cl is found to be a selective scavenger of permanganate (MnO4−) and dichromate (Cr2O72−) from water in the presence of a high concentration of competing anions generally found in brackish water. The material exhibits fast sorption kinetics, a high uptake capacity (333 mg g−1 for MnO4− and 358 mg g−1 for Cr2O72−), and excellent recyclability.
Hybrid Fabrication of Prestrain‐Locked Acrylic Dielectric Elastomer Thin Films and Multilayer Stacks
Authors: Han Ziqing , Peng Zihang , Guo Yuxuan , Wang Huiying , Plamthottam Roshan , Pei Qibing 
Published: May 2023

AbstractDielectric elastomers based on commercial acrylic dielectric elastomers (VHB adhesive films) are widely investigated for soft actuators due to their large electrically driven actuation strain and high work density. However, the VHB films require prestretching to overcome electromechanical instability, which adds fabrication complexity. In addition, their high viscoelasticity leads to a low response speed. Interpenetrated polymer networks (IPNs) are developed to lock the prestrain in VHB films, resulting in free‐standing films that are capable of large‐strain actuation. In this work, a prestrain‐locked high‐performance dielectric elastomer thin film (VHB‐IPN‐P) by introducing 1,6‐hexanediol diacrylate to create an IPN in the VHB network and a plasticizer to enhance the actuation speed is reported. VHB‐IPN‐P based actuators exhibit stable actuation at 60% strain up to 10 Hz and reach a peak energy density of 102 J kg⁻1. In addition, a hybrid process is also developed for the fabrication of multilayer stacks of VHB‐IPN‐P with strong inter‐layer bonding and structural integrity. Four‐layer stacks fabricated preserve the strain and energy density of single‐layer VHB‐IPN‐P films but with linearly scaled force and work output.
A common variant SNP rs1937810 in the MPP7 gene contributes to the susceptibility of breast cancer in the Chinese Han population
Authors: Li Rong , Zhang Wenpei , Shi Bohui , Ma Li , Jiang Fanliu , Wang Xiaochen , Li Jieqiong 
Published: May 2023

AbstractBackgroundBreast cancer (BC) is common cancer caused by environmental factors and genetic ones. Previous evidence has linked gene MAGUK P55 Scaffold Protein 7 (MPP7) to BC, despite that there has been no research evaluating the relationship between MPP7 genetic polymorphisms and BC susceptibility. We aimed to investigate the potential association of the MPP7 gene with the susceptibility to BC in Han Chinese individuals.MethodsIn total, 1390 patients with BC and 2480 controls were enrolled. For genotyping, 20 tag SNPs were chosen. The serum levels of protein MPP7 were measured in all subjects using an enzyme‐linked immunosorbent assay. Genetic association analysis was performed in both genotypic and allelic modes, and the relationship between BC patients' clinical features and genotypes of relevant SNPs was examined. The functional implications of significant markers were also evaluated.ResultsAfter adjusting for Bonferroni correction, SNP rs1937810 was found to be significantly associated with the risk of BC (p = 1.19 × 10−4). The odds ratio of CC genotypes in BC patients was 49% higher than in controls (1.49 [1.23–1.81]). Serum MPP7 protein levels were significantly higher in BC patients than in controls (p < 0.001). The protein level of the CC genotype was the highest, and that of the CT and TT genotypes decreased in turn (both p < 0.001).ConclusionsOur results linked SNP rs1937810 to the susceptibility of BC and the clinical features of BC patients. This SNP is also proved to be significantly related to the serum level of protein MPP7 in both BC patients and controls.
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation
Authors: Gu Yaxin , Wang Yimeng , Wu Zengrui , Li Weihua , Liu Guixia , Tang Yun 
Published: May 2023

AbstractDrug‐induced liver injury (DILI) is one of the major causes of drug withdrawals, acute liver injury and blackbox warnings. Clinical diagnosis of DILI is a huge challenge due to the complex pathogenesis and lack of specific biomarkers. In recent years, machine learning methods have been used for DILI risk assessment, but the model generalization does not perform satisfactorily. In this study, we constructed a large DILI data set and proposed an integration strategy based on hybrid representations for DILI prediction (HR‐DILI). Benefited from feature integration, the hybrid graph neural network models outperformed single representation‐based models, among which hybrid‐GraphSAGE showed balanced performance in cross‐validation with AUC (area under the curve) as 0.804±0.019. In the external validation set, HR‐DILI improved the AUC by 6.4 %‐35.9 % compared to the base model with a single representation. Compared with published DILI prediction models, HR‐DILI had better and balanced performance. The performance of local models for natural products and synthetic compounds were also explored. Furthermore, eight key descriptors and six structural alerts associated with DILI were analyzed to increase the interpretability of the models. The improved performance of HR‐DILI indicated that it would provide reliable guidance for DILI risk assessment.
A MC‐based anthropomorphic test case for commissioning model‐based dose calculation in interstitial breast 192‐Ir HDR brachytherapy
Authors: Peppa Vasiliki , Thomson Rowan M. , Enger Shirin A. , Fonseca Gabriel P. , Lee Choonik , Lucero Joseph N. E. , Mourtada Firas , Siebert Frank‐André , Vijande Javier , Papagiannis Panagiotis 
Published: May 2023

AbstractPurposeTo provide the first clinical test case for commissioning of 192Ir brachytherapy model‐based dose calculation algorithms (MBDCAs) according to the AAPM TG‐186 report workflow.Acquisition and Validation MethodsA computational patient phantom model was generated from a clinical multi‐catheter 192Ir HDR breast brachytherapy case. Regions of interest (ROIs) were contoured and digitized on the patient CT images and the model was written to a series of DICOM CT images using MATLAB. The model was imported into two commercial treatment planning systems (TPSs) currently incorporating an MBDCA. Identical treatment plans were prepared using a generic 192Ir HDR source and the TG‐43‐based algorithm of each TPS. This was followed by dose to medium in medium calculations using the MBDCA option of each TPS. Monte Carlo (MC) simulation was performed in the model using three different codes and information parsed from the treatment plan exported in DICOM radiation therapy (RT) format. Results were found to agree within statistical uncertainty and the dataset with the lowest uncertainty was assigned as the reference MC dose distribution.Data Format and Usage NotesThe dataset is available online at http://irochouston.mdanderson.org/rpc/BrachySeeds/BrachySeeds/index.html,https://doi.org/10.52519/00005. Files include the treatment plan for each TPS in DICOM RT format, reference MC dose data in RT Dose format, as well as a guide for database users and all files necessary to repeat the MC simulations.Potential ApplicationsThe dataset facilitates the commissioning of brachytherapy MBDCAs using TPS embedded tools and establishes a methodology for the development of future clinical test cases. It is also useful to non‐MBDCA adopters for intercomparing MBDCAs and exploring their benefits and limitations, as well as to brachytherapy researchers in need of a dosimetric and/or a DICOM RT information parsing benchmark. Limitations include specificity in terms of radionuclide, source model, clinical scenario, and MBDCA version used for its preparation.
A retrospective review on the histopathological pattern of childhood malignant solid tumors in Ethiopia
Authors: Ayele Rahell Hailu , Yimer Yodit Getahun , Bekuretsion Yonas , Muhe Lulu M. , Patel Shivani A. , Cunningham Solveig A. , Hailu Daniel , Watkins Benjamin 
Published: May 2023

AbstractIn low‐ and middle‐income countries (LMICs), malignancies remain underreported due to lack of quality data. This study outlines the histopathological pattern of pediatric solid malignancies in children aged 0–15 years at the largest referral hospital in Ethiopia. A total of 432 solid malignancies were evaluated. The most common malignancies were lymphoma (21.8%), retinoblastoma (19.4%), and Wilms tumor (13.9%). Burkitt lymphoma accounted for 2.1%, despite being the most reported pediatric malignancy in sub‐Saharan Africa in published literature. Definitive diagnosis could not be made in 7% of cases, related to the lack of confirmatory testing. The study highlights the need for improvement in diagnostic capabilities in LMICs.
Association between marital satisfaction of female patients with persistent depressive disorder, and their own and husbands’ autism spectrum disorder or attention deficit/hyperactivity disorder traits
Authors: Toshishige Yuko , Kondo Masaki , Watanabe Takafumi , Yamada Atsurou , Hashimoto Hiroya , Okazaki Junya , Tokuyama Nishikiran , Kuwabara Junya , Mizushima Hiroko , Akechi Tatsuo 
Published: May 2023

AbstractAimPatients’ and spouses’ neurodevelopmental traits may influence marital relationships, which are significantly associated with depressive symptoms. However, no studies have examined marital relationships in persistent depressive disorder (PDD) in terms of neurodevelopmental traits. This study aimed to explore the association between the autism spectrum disorder (ASD) or attention‐deficit/hyperactivity disorder (ADHD) traits of female PDD patients and both partners’ (patient and husband) marital satisfaction.MethodsA cross‐sectional online survey was administered during two predetermined consecutive months at seven institutions. Participants were female outpatients who fulfilled the Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition criteria for PDD and their husbands. The instruments of the study were the following validated surveys: the Quality Marriage Index (QMI), the Autism‐Spectrum Quotient Japanese version‐21 (AQ‐J‐21), and the Adult ADHD Self‐Report Scale Part A (ASRS Part A).ResultsThe patients’ AQ‐J‐21 showed a positive significant association with their QMI in all patients who responded to this study's questionnaire, whereas among couples wherein both patient and husband responded, the ASRS Part A exhibited a positive significant association with the patients’ QMI. Conversely, the husbands’ ASRS Part A exhibited a negative significant association with the patients’ QMI.ConclusionThe patients’ ASD and ADHD traits may play a positive role in the marital satisfaction of female PDD patients, while their husbands’ ADHD traits may play a negative role. For female PDD patients with low marital satisfaction, it may be important to consider whether their husbands have ADHD traits; if so, it may be necessary to develop intervention strategies focused on the traits for improving the low marital satisfaction. However, our conclusions are not sufficiently convincing.
Leveraging mathematical modeling to analyze nonadherence for hydroxyurea therapy in sickle cell disease
Authors: Pandey Akancha , Raja Rubesh , Estepp Jeremie H. , Ramkrishna Doraiswami 
Published: May 2023

AbstractNonadherence is common in individuals with sickle cell disease (SCD) on hydroxyurea therapy and can be observed with waning improvements in hematologic parameters or biomarkers like mean cell volume and fetal hemoglobin level over time. We modeled the impact of hydroxyurea nonadherence on longitudinal biomarker profiles. We estimated the potential nonadherent days in individuals exhibiting a drop in biomarker levels by modifying the dosing profile using a probabilistic approach. Incorporating additional nonadherence using our approach besides existing ones in the dosing profile improves the model fits. We also studied how different patterns in adherence give rise to various physiological profiles of biomarkers. The key finding is consecutive days of nonadherence are less favorable than when nonadherence is interspersed. These findings improve our understanding of nonadherence and how appropriate intervention strategies can be applied for individuals with SCD susceptible to the severe impacts of nonadherence.
Stronger negative priming effect and lower basal respiration rates in nutrient‐poor as compared to nutrient‐rich forestry‐drained peatland
Authors: Linkosalmi Maiju , Lohila Annalea , Biasi Christina 
Published: May 2023

RationaleLand‐use changes, e.g., forestry drainage, modify the characteristics of peatland soil and affect the peatland carbon (C) balance. Peat soil nutrient status, related mainly to the original peatland type, also has an impact on the C balance after drainage, as observed earlier at the ecosystem scale for two forestry‐drained sites in Southern Finland. Here the aim was to compare the soil CO2 fluxes from the two sites, nutrient‐poor and nutirent‐rich forestry‐drained peatlands, and study the effect of plant photosynthates on the decomposition of peat C. Therefore, the respiration rates and priming effect (PE) of peat soils with variable nutrient status were examined in the laboratory.MethodsHalf of the samples were labelled with 13C‐glucose to study the effect of fresh C addition on the soil decomposition. The 13CO2‐samples were analysed with isotope ratio mass spectrometry. A two‐pool mixing model was applied to separate the soil‐ and sugar‐derived respirations and to determine the PE.ResultsThe nutrient‐rich peat soil respired generally more than the nutrient‐poor peat. A negative PE was observed in both peat soils, suggesting that the addition of fresh C did not increase the soil decomposition, but on the contrary decreased it. The negative PE was significantly more pronounced in nutrient‐poor peat soil than in the nutrient‐rich peat treatments, suggesting that the higher nutrient availability suppresses the negative PE.ConclusionsThese results imply that microbes prefer utilizing fresh C instead of old C in the short term and that the peat decomposition is suppressed in the presence of fresh C inputs from vegetation at forestry‐drained peatlands. These effects are even stronger in peat soils with less nutrients available. Ecosystem scale and soil process models could be improved with the help of these results.
Management of alveolar‐pleural fistula secondary to invasive pulmonary aspergillosis with bronchial occlusion using a combination of Endobronchial Watanabe Spigot and N‐butyl‐2‐cyanoacrylate: A case report
Authors: Tsukamoto Shinya , Nagata Kazuma , Tomii Keisuke 
Published: May 2023

AbstractAlveolar‐pleural fistulas that do not improve with thoracic drainage can be conservatively treated via endobronchial occlusion and pleurodesis, among other options. However, for inoperable cases, the treatment strategy to be followed, in the event that conventional conservative management fails, is unclear. Herein, we report a case of alveolar‐pleural fistula managed by bronchial occlusion using a combination of Endobronchial Watanabe Spigot (EWS) and N‐butyl‐2‐cyanoacrylate (NBCA). A 79‐year‐old man on prednisolone for interstitial pneumonia with autoimmune features was diagnosed with invasive pulmonary aspergillosis and Aspergillus pyothorax infection. He was administered voriconazole; however, a pneumothorax developed and did not improve with thoracic drainage. Bronchial occlusion with EWS failed due to spigot migration. However, a combination of EWS with NBCA could control the alveolar‐pleural fistula. Thus, an EWS and NBCA combination may help prevent EWS migration, providing another option for patients who are unfit for surgery.
Niche development after closure of caesarean uterotomy by conventional double‐suture or modified single‐suture technique (NICUM): A randomized trial
Authors: Glavind Julie , Forman Axel , Johansen Maria J. , Uldbjerg Niels , Hvidman Lone , Bor Isil P. 
Published: May 2023

AbstractIntroductionThe aim of the study was to compare two different techniques for closure of the caesarean uterotomy on the occurrence of a caesarean scar niche.MethodsThe study was a randomized controlled trial performed in a tertiary hospital with inclusion of singleton pregnant women with a scheduled, first caesarean section. We randomized participants to two different uterotomy closure techniques; (1) Conventional double‐suture using a running suture involving the myometrium followed by a running superficial suture or (2) modified single‐suture technique with running alternating deep‐superficial stitches. The primary outcome was the proportion of caesarean scar niches >2 mm deep at 6 months' follow‐up using transvaginal hysterosalinography. Secondary outcomes included residual myometrial thickness and scar niche measurements. Analyses were by intention‐to‐treat.ResultsWe randomized 230 women; 115 in each intervention group. The follow‐up rate was >70% in both groups. Caesarean scar niches >2 mm deep occurred in 42/81 women (52%) after double‐suture versus 35/81 women (43%) after single‐suture closure (risk difference [RD] 8.6% (95% confidence interval [CI] −6.9; 24.2)). Women in the single‐suture group had more additional stitches to the uterotomy closure. The niche was deeper after double‐suture than after single‐suture (RD 0.52 mm (95% CI 0.01–1.02). There were no other differences in ultrasonograpic or maternal clinical secondary outcomes between the two groups.ConclusionWe hypothesized a decreased occurrence of caesarean scar niches using a single‐suture technique as compared to double‐suture closure but did not observe a difference in niche occurrence between the two techniques.
Valuing investments in the Global Carbon Market Mechanism as compound real options: Lessons from the Clean Development Mechanism
Authors: Cassimon Danny , Engelen Peter‐Jan , Peters Linda , Prowse Martin 
Published: May 2023

AbstractThe Global Carbon Market Mechanism (GCMM) aims to incentivize national or sub‐national actors to invest in climate mitigation projects at the same time as limiting the global costs of tackling global warming. Using the worked example of the Clean Development Mechanism (CDM), this article shows that the exact valuation of a mitigation project requires the application of compound real options techniques, as it is able to account for the multi‐staged nature of a project cycle, as well as the two basic sources of uncertainty (the probability of not moving successfully to the next stage of the cycle, technical risk, and the uncertainty related to future emission reduction credit prices, market risk). Using parameters from the global database of registered CDM projects, this article illustrates that longer than projected lead times, higher than projected transaction costs, and higher than projected rates of failure lowered the value of investing in CDM projects considerably, alongside offset prices and their variability. Regulators of and participants within the patchwork of existing emission trading schemes and market mechanisms, including the GCMM (Article 6.4 of the Paris Agreement), could benefit through wider appreciation of the benefits of this valuation method.
Insights into Synthesis, Crystal Structure, Bioactivity and Computational Studies of Cu(II) and Zn(II) Carboxylates Containing Aminopyridine
Authors: Rekha Boruah Smriti , Bhattacharjee Maitri , Dutta Purkayastha Ranendra N. , Modak Snehashish , Aktar Tamanna , Maiti Debasish , Sieroń Lesław , Maniukiewicz Waldemar , Gomila Rosa M. , Frontera Antonio 
Published: May 2023

Abstract[Cu2(μ‐2‐chlorobenzoato‐O,O’)4Cl2].2(4‐DMAPH) (1) and [Zn2(μ‐2‐chlorobenzoato‐O,O’)4(4‐DMAP)2] (2) (4‐DMAP=4‐Dimethylaminopyridine) were synthesized from CuCl2/Zn(NO)3)2 . 6H2O, 2‐chlorobenzoic acid and 4‐dimethylaminopyridine in methanol under reflux. Compounds were comprehensively characterized by elemental analyses, conductance measurement, spectroscopic and X‐ray diffraction studies. Complexes crystallized in the monoclinic space group P21/n having dinuclear paddle‐wheel structure. DFT studies along with NCI plot, QTAIM analysis indicate presence of N−H⋯Cl, C−H⋯O, C−H⋯π interactions in 1 and CH3⋯π, π⋯π and C−H⋯Cl in 2. The charge distribution in the complexes was shown via MEP analysis. Complexes interact with CT‐DNA in moderately strong non‐intercalative mode of binding. Antimicrobial study against Shigella flexneri (B), Streptococcus pneumoniae (K), Klebsiella pneumoniae (P) and Shigella boydii (Q) shows appreciable activity of 1 whereas compound 2 is comparatively less active. In vitro cytotoxicity study against cell lines (L‐132) exhibits moderate activity by the complexes, but compound 2 shows significant cell inhibition activity against cell lines K‐562. The complexes are emissive in nature.
Synthesis of Spirooxindoles and Study of their Self‐Assembly features; Hirshfeld Surface, Energy Framework andIn Silicoanalysis
Authors: Lalhruaizela  , Marak Brilliant N. , Khiangte Laldingluaia , Hazarika Biki , Kataria Ramesh , Singh Ved Prakash 
Published: May 2023

AbstractIn this study, the 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitrile derivatives were synthesized, crystallized, and their molecular geometries were established by the SCXRD method. The significance of weak intermolecular interactions in the self‐assembly of 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles was then investigated. The supramolecular framework analysis indicated that 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles establish their network in self‐assembly mainly by N−H⋅⋅⋅O, N−H⋅⋅⋅N, C−H⋅⋅⋅O, C−H⋅⋅⋅C, C−H⋅⋅⋅N, and C−H⋅⋅⋅π interactions. The energy framework analysis revealed the dominant contribution of electrostatic energy in the crystal packing of the titled compounds. The PASS prediction of the titled compounds has shown a reasonably good affinity towards Insulin‐regulated aminopeptidase. Further, the molecular docking study with Insulin‐regulated aminopeptidase receptor has shown the higher affinity of the titled compounds to the zinc binding pocket over the other pockets.
Design, Synthesis, and Evaluation of Kirenol Derivatives as MMP‐8 Inhibitors with Anti‐inflammatory Activity
Authors: Zhao Ting‐Ting , Liu Lei , Wu Ying‐Li , Sun Kang‐Ping , Sun Jing‐Yong 
Published: May 2023

AbstractThe diterpene kirenol has notable biological activity. In this study, molecular docking software (Discovery Studio) was adopted to investigate the anti‐inflammatory and antioxidant properties of kirenol. Twenty‐nine kirenol derivatives were synthesized based on the molecular docking outcomes. Cytotoxicity analyses of the kirenol derivatives were performed in Raw264.7 macrophages using the CCK‐8 assay, and nitric oxide (NO) concentrations were determined using the Griess assay. The DCFH‐DA approach identified the general pattern of reactive oxygen species (ROS) fluctuations. The mitochondrial mass and morphology were detected using the Mito‐Tracker Red fluorescent probe. Preliminary bioassay tests indicated that the concentration of NO was substantially reduced by certain derivatives. Moreover, these derivatives inhibited LPS‐induced ROS generation, and one of them exhibited a further reducing ROS generation and pro‐inflammatory response by suppressing excessive mitochondrial fission. These findings suggest that this particular derivative may be a promising natural compound for combating oxidative inflammatory diseases.