bluuebunny/crossref_metadata_2025_split huggingface dataset:
Predictors and Interdependence of Quality of Life in a Random Sample of Long‐Term Young Breast Cancer Survivors and Their Biological Relatives
Authors: Ellis Katrina R. , Koechlin Helen , Rudaz Marion , Gerido Lynette Hammond , Hecht Hillary K. , Jones Carly , Raji Dolapo , Northouse Laurel , Katapodi Maria 
Published: October 2024

ABSTRACTPurposeQuality of life (QOL) among young breast cancer survivors (YBCS) is often worse than QOL of older breast cancer survivors or age‐matched peers without a history of cancer. Families commonly support YBCS, particularly during treatment, but little is known about long‐term YBCS and family member QOL. The purpose of this study was to identify demographic, clinical, and psychosocial predictors of physical and mental QOL in YBCS and biological relatives and investigate associations between their QOL (i.e., QOL interdependence).MethodsThis secondary data analysis includes a random sample of long‐term YBCS (≤ 45 years old at diagnosis) and up to two female relatives at baseline (post‐treatment) and 18‐month follow‐up. The sample consists of 189 dyads (YBCS and one relative) and 121 triads (YBCS and two relatives). Actor‐partner interdependence models (APIMs) were used to estimate the influence of YBCS's and relatives' demographic, clinical, and psychosocial factors on their own QOL (actor effects) and the other persons' QOL (partner effects).ResultsFor YBCS and relatives, QOL at the baseline was associated with their QOL at 18‐months. YBCS's perceived cancer risk was associated with their own and relatives' QOL. Older relatives' physical QOL at baseline was associated with younger relatives' physical QOL at follow‐up. Age, race, marital status, years since diagnosis, education, out‐of‐pocket costs of care, routine sources of care, income, family support, fear of recurrence, anxiety, and depression were also significant predictors of QOL.ConclusionsFindings revealed independent and interdependent effects on QOL. These predictors point to potential targets of support for families.Trial RegistrationClinicalTrials.gov ID: NCT01612338
Does Attitudinal Inoculation Confer Resistance to Violent Extremist Propaganda? Assessing Mechanisms, Long‐Term Effects, and the Advantage of Visuals
Authors: Schumann Sandy , Barton Michael 
Published: October 2024

ABSTRACTPrevious research suggests that attitudinal inoculation can confer resistance to violent extremist propaganda. The present study aimed to strengthen and extend this rather scant evidence base. First, we conceptually replicated Braddock (2022) and investigated whether attitudinal inoculation reduces intentions to support a violent extremist group (VEG) by eliciting higher levels of anger and counter‐arguing. Advancing the literature, we examined as well if the effect of attitudinal inoculation on violent extremist behavioural intentions lasted for up to 1 week and if message‐relevant emotionally evocative visuals enhanced the influence of inoculation stimuli. We conducted a multi‐phase longitudinal online experiment with two waves (Nwave1 = 498; Nwave2 = 399). Participants read the inoculation treatment (or control message) and were then exposed to the propaganda of a fictional VEG. Outcomes were measured immediately and again after 1 week. Partially supporting Braddock (2022), inoculated participants who were less strongly ideologically aligned with the VEG reported (compared to the control condition) lower violent extremist behavioural intentions. Inoculation had no impact on the behavioural tendencies of individuals who were strongly ideologically aligned with the VEG. Crucially, contesting Braddock (2022), inoculated participants felt less (not more) anger towards the violent extremist group. After 1 week, no direct effect of attitudinal inoculation on violent extremist behavioural intentions but an indirect effect mediated by counter‐arguing was confirmed. The modality of the inoculation stimulus did not moderate its influence. In summary, attitudinal inoculation conferred resistance to violent extremist propaganda for a short period and for individuals who are perhaps less at risk of being persuaded by VEGs. Further research is needed to replicate the exploratory findings and to investigate the role of anger as well as means to boost the long‐term influence of attitudinal inoculation treatments. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Opportunity's Calling: Perceived Inequality and Causal Beliefs About Socioeconomic Status Linked to Civic Engagement
Authors: Im Hohjin , Shane Jacob 
Published: October 2024

ABSTRACTAlthough objective states of inequality often stifle civic engagement, subjective perceptions of inequality can stimulate it. Across two studies using a nationally representative US sample (Study 1, n = 1053) and a US university student sample (Study 2, n = 604), we found that the perception of inequality was positively associated with civic engagement. We further explored the mediating pathways linking this association. We found that perceived inequality is positively associated with the belief that socioeconomic status (SES) is attained through opportunity (e.g., social connections). In turn, opportunity belief was negatively associated with acceptance of inequality which was likewise negatively correlated with civic engagement. Our findings suggest opportunity belief may be a key mechanism activated by perceived inequality that links it to civic engagement. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Isolation, Characterization, and Anti‐Inflammatory Effects of β‐Sitosterol‐β‐D‐Glucoside from Hygrophila auriculata: Experimental Validation, Molecular Docking, and Molecular Dynamics Simulations
Authors: Alghamdi Mashael A. , Azam Faizul , Sarfaraj Hussain Md , Ali Mohamed A. M. , Jamir Anwar Md , Mahmood Danish 
Published: October 2024

AbstractHygrophila auriculata (K. Schum) Heine is known to treat various common aliment e. g. rheumatoid arthritis, kidney infections, jaundice, edema, and gout. This study aims to isolate bioactive components from the methanolic extract, assess their anti‐inflammatory effects, and investigate their interactions with drug targets through docking and molecular dynamics simulations. Methanolic extract of H. auriculata furnished stigmast‐5‐en‐3‐ol‐β‐D‐glucopyranoside (HA‐06) which was characterized by using IR, NMR and mass spectral data. HA‐06 alleviated carrageenan‐induced inflammation in rats, while the methanolic extract of H. auriculata produced comparable results. The findings were similar to those of the positive control, indomethacin. The chemical structure of HA‐06 was optimized using DFT at the B3LYP level and subsequently used for molecular docking against anti‐inflammatory drug targets. HA‐06 exhibited strong affinity towards phospholipase A2 and glucocorticoid receptor exhibiting binding energies of −11.25 kcal/mol and −11.07 kcal/mol, respectively. Molecular dynamics simulation was used to assess the dynamical stability of these two complexes and their native co‐crystallized ligands. Principal component analysis, radius of gyration, free energy landscapes, solvent‐accessible‐surface‐area, and root‐mean square deviation/fluctuation all indicated stable interactions. Therefore, HA‐06 could be a promising candidate for development into an effective therapy against inflammatory diseases targeting phospholipase A2 and glucocorticoid receptor.
Skeletal Isomerization of Ergosterol‐5,8‐Peroxide Leading to the Discovery of Unprecedented Ergostanes and Collective Syntheses of 5,6‐Epoxysterols and (+)‐Sarocladione
Authors: Nagayasu Saki , Togo Hinata , Nagai Kaoru , Kobayashi Shoji 
Published: October 2024

AbstractSkeletal isomerization of ergosterol peroxide, a primary oxidation product of ergosterol, was investigated under thermal and iron(II)‐mediated conditions. Thermal isomerization resulted in not only the isolation of the predicted 7‐hydroxy‐5,6‐epoxides but also the discovery of the unprecedented 7/9/5‐ring‐fused ergostane for the first time. The iron(II)‐mediated isomerization proceeded at ambient temperature, resulting in the formation of the expected 5,6‐epoxysterols and a ring‐opened bicyclic diketone. The diketone was further converted into novel ergostane under thermal conditions and into (+)‐sarocladione under acidic conditions. All transformations from ergosterol to sarocladione, including the isolation of the unstable diketone intermediate, were achieved at ambient temperature, confirming the biosynthetic pathway of sarocladione. Several mushroom ingredients with a 5,6‐epoxy group were synthesized stereoselectively from the isomerization products, leading to the confirmation or revision of the structures of natural products. The β‐amyloid aggregation inhibitory activity of synthetic sterols was evaluated for the first time to gain insights into the potential for dementia prevention. This study is valuable both for supplying rare sterols found in mushrooms for biological studies and for shedding light on the oxidative metabolic pathways of ergosterol.
Heavier Diferrocenylpnictogenium Ions
Authors: Stoian Corina , Olaru Marian , Demeshko Serhiy , Fischer Malte , Mebs Stefan , Hupf Emanuel , Beckmann Jens 
Published: October 2024

AbstractThe synthesis, characterization and reactivity of the diferrocenylphosphenium ion [Fc2P]+ was extended to the heavier diferrocenylpnictogenium ions, [Fc2E]+ (E=As, Sb, Bi). The lighter diferrocenylnitrenium ion, [Fc2N]+, was detected by mass spectrometry, but could not be isolated. The molecular structures of [Fc2E]+ (E=P, As, Sb, Bi) reveal intramolecular coordination of the iron atoms, which counterbalance the electron deficiency of the pnictogens without affecting the strong Lewis acidities, which were determined according to the method of Gutmann and Beckett. The (electro−)chemical oxidation and reduction afforded the dications [Fc2E]2+ (E=P (unstable), As) and the neutral dipnictogens Fc2EEFc2 (E=P, As).
Enantioselective Cascade Reactions of Aminocatalytic Dienamines and Trienamines Initiated by a Cycloaddition Reaction
Authors: Faghtmann Jonas , Pladsbjerg Andresen Signe Sofie , Rask Østergaard Anne , Anker Jørgensen Karl 
Published: October 2024

AbstractCycloadditions are widely accepted as a group of reactions that rapidly generate molecular complexity. Being highly atom economic and often predictable, these reactions can generate up to four stereogenic centers and two C−C (or C−X) bonds in one reaction step. During the last two decades, asymmetric aminocatalysis has shown to be a successful strategy for controlling stereoselectivity and enabling reactivity of cycloaddition reactions. By increasing the conjugation of the carbonyl species employed, dienamines and trienamines can be catalytically formed. Not only can these facilitate the cycloaddition, often accompanied by high levels of stereocontrol, but they also leave a residual enamine or carbonyl (by hydrolysis) in the cycloadduct. This residual functionality can engage in further intramolecular reactions generating complex cyclic systems in a one‐pot cascade manner. In this regard, asymmetric aminocatalysis can add another layer of complexity to the already complex nature of cycloadditions. In this review, we will present the general concept of such reactivity patterns of dienamines and trienamines, and hereafter showcase examples in the literature. We aspire that the chemical community can use these concepts to design new enantioselective aminocatalytic cascade reactions to access enantioenriched, complex compounds, and perhaps use these in complex molecule synthesis.
Phenazinium‐ and Malachite Green‐Based Pd(II) Cages: Chiroptical Discrimination of Nucleoside Triphosphates
Authors: Durmisevic Armin , Regeni Irene , Namoro Mark Ely , Baksi Ananya , Clever Guido H. 
Published: October 2024

AbstractOrganic chromophores have been successfully implemented into supramolecular systems to bestow them with distinct photophysical properties for various applications, ranging from solar energy conversion, photochemical reactions or as receptors for guest molecules with optical readout. We had previously introduced first members of the large family of coal‐tar dyes (methylene blue, crystal violet and rhodamine) as integral components of coordination cages. Here, we add two new chromophores, malachite green (MGP) and a purple phenazinium dye (PHP), serving as backbones of bis‐monodentate banana‐shaped ligands with pyridine donors. We show the formation of corresponding green and purple coloured Pd2L4 coordination cages and investigate their interaction with chiral guest molecules via UV‐Vis and CD spectroscopy. The PHP cage can be used to recognize nucleoside triphosphates, based on chirality transfer from the guests to the structurally flexible helicate. In combination with the already known methylene blue cage MBP we could further differentiate between all four canonical NTPs through characteristic changes in the observed CD signatures.
Outcomes following off‐site remote systemic cancer therapy administration
Authors: Arnold Abram S. , Asif Samia , Shostrom Valerie , Krishnan Mridula , Ganti Apar Kishor 
Published: October 2024

ABSTRACTBackgroundThe Veterans Affairs Nebraska Western Iowa Health Care System (VA‐NWIHCS) uses teleoncology and remote systemic cancer therapy services to expand care to veterans in rural Nebraska via remote sites in Lincoln and Grand Island. This study compares clinical outcomes in patients receiving care at these remote sites to those at the primary site in Omaha.MethodsData were retrospectively reviewed for 151 patients who received first‐line systemic therapy at VA sites in Omaha, Lincoln, or Grand Island between January 1, 2018, and December 31, 2020. This included patient demographics, malignancy type and stage, survival, systemic therapy received, treatment intent and toxicities, missed or delayed cycles, and frequency of hospitalizations or emergency department visits. SAS version 9.4 was used for analysis.ResultsThe study population included 108 patients who received their systemic therapy in Omaha, whereas 43 received therapy at the remote sites. The demographic of both populations was predominantly male with a median age of 69 years and Eastern Cooperative Oncology Group Performance Status of 0 to 1. The two groups were comparable in terms of comorbidities. Both populations had a similar distribution of cancer types, proportion of patients with stage IV disease, and treatment with curative intent. There was no difference in 1‐ and 2‐year survival, systemic therapy‐related toxicity classification and prevalence, number of delayed/missed cycles, and hospitalization/emergency department visits.ConclusionEvaluated outcomes in patients treated in Omaha versus remote sites via teleoncology under the same providers were similar. Effective oncology care, including systemic therapy, can be provided via teleoncology, and this model can help mitigate issues with access to care.
Outcomes of patients treated with chemotherapy for breast cancer during pregnancy compared with nonpregnant breast cancer patients treated with systemic therapy
Authors: Johnson Helen M. , Song Juhee , Warneke Carla L. , Martinez Ashley L. , Litton Jennifer K. , Oke Oluchi C. 
Published: October 2024

AbstractIntroductionPrior studies of patients treated for breast cancer during pregnancy (PrBC) report mixed outcomes and are limited by substandard treatment, small cohorts, and short follow‐up. This study compared survival outcomes of PrBC patients treated with chemotherapy during pregnancy with nonpregnant patients matched by age, year of diagnosis, stage, and subtype.MethodsPrBC patients treated from 1989 to 2022 on prospective institutional protocols were eligible. Disease‐free survival (DFS), overall survival (OS), and progression‐free survival (PFS) were estimated using the Kaplan–Meier method and multivariable Cox proportional hazards regression.ResultsAmong 143 PrBC and 285 nonpregnant patients, median follow‐up was 11.4 years. Survival differences were statistically significant, with median DFS and OS not attained for PrBC patients versus 5.6 years (95% confidence interval [CI], 3.6–15.4; p = .0001) and 19.3 years (95% CI, 14.1–not estimated; p = .0262) for nonpregnant patients, respectively. Median PFS was 24.1 years (95% CI, 15.8–not estimated) for PrBC patients versus 8.4 years (95% CI, 6.4–10.9) for the nonpregnant cohort (p = .0008). Study cohort was associated with DFS, PFS, and OS in multivariable analyses, with the nonpregnant cohort having increased risks of disease recurrence (hazard ratio [HR], 1.91; 95% CI, 1.33–2.76; p = .0005) and disease progression or death (HR, 1.68; 95% CI, 1.19–2.39; p = .0035), and shorter OS (HR, 1.52; 95% CI, 1.01–2.29; p = .0442).ConclusionThese data suggest that PrBC patients treated with chemotherapy during pregnancy have at least comparable, if not superior, outcomes than nonpregnant patients with similar age, cancer stage, and subtype. Analyses excluding patients with postpartum breast cancer were unable to be performed and are a priority for future confirmatory studies.
PREPRINT Machine Learning for the Sensitivity Analysis of a Model of the Cellular Uptake of Nanoparticles for the Treatment of Cancer
Authors: Iaquinta Sarah , Khazaie Shahram , Albanna Samer , Fréour Sylvain , Jacquemin Frédéric 
Published: October 2024

ABSTRACTExperimental studies on the cellular uptake of nanoparticles (NPs), useful for the investigation of NP‐based drug delivery systems, are often difficult to interpret due to the large number of parameters that can contribute to the phenomenon. It is therefore of great interest to identify insignificant parameters to reduce the number of variables used for the design of experiments. In this work, a model of the wrapping of elliptical NPs by the cell membrane is used to compare the influence of the aspect ratio of the NP, the membrane tension, the NP–membrane adhesion, and its variation during the interaction with the NP on the equilibrium state of the wrapping process. Several surrogate models, such as Kriging, Polynomial Chaos Expansion (PCE), and artificial neural networks (ANN) have been built and compared to emulate the computationally expensive model. Only the ANN‐based model outperformed the other approaches by providing much better predictivity metrics and could therefore be used to compute the sensitivity indices. Our results showed that the NP's aspect ratio, the initial NP–membrane adhesion, the membrane tension, and the delay for the increase of the NP–membrane adhesion after receptor dynamics are the main contributors to the cellular internalization of the NP, while the influence of other parameters is negligible.
The development of the CIECAM16 and visualization of its domain and range
Authors: Gao Cheng , Xiao Kaida , Pointer Mike , Li Changjun 
Published: October 2024

AbstractIn 2022, CIE recommend the CIECAM16 color appearance model to replace the current CIECAM02 model for color management systems. In this paper we will report on how CIECAM16 was developed, describe the differences between CIECAM16 and CIECAM02, describe the phenomena CIECAM16 can predict, and show the performance of CIECAM16 in the prediction of perceptual color attributes. We will then discuss the numerical determination of the domain and range of the CIECAM16 forward transformation. Finally, the domain and ranges in various conditions are visualized. CIECAM16 is capable of the accurate prediction of color appearance under a wide range of viewing conditions and with the domain and range problems now solved, it can be effectively applied to cross‐media color image reproduction. It can also be used to estimate the color rendering properties of light sources and for the establishment of a uniform color space for color difference evaluation.
The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices
Authors: Grande‐Aztazi Rafael , Matito Eduard , Ugalde Jesus M. , Mercero Jose M. 
Published: October 2024

AbstractA systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried by means of indices derived from the calculated one‐electron density matrix of the corresponding geometry optimized compounds, and complemented by the analysis of the valence molecular orbitals and the delocalized bonding units emerging from the adaptive natural density partitioning method. The calculated delocalization indices between consecutive atom pairs, and normalized multicenter indices are very suggestive of the aromatic character of the equatorial fused carbon rings (except triangular ones) for all the members of the family. Since the electron‐delocalization based indices allow precise quantification of the aromaticity, differences of the aromatic character among the various members have also been highlighted, and have been found to be consistent with the magnetic based criteria indices reported earlier. Finally, the valence molecular orbitals along with the delocalized bonding units of the adaptive natural density partitioning indicate that the aromaticity of these compounds is sustained by either 10 or 14 π electrons, which satisfy the Hückel aromatic electron counting rule.
Machine Learning‐Guided Prediction of Hydroformylation
Authors: Shi Haonan , Shen Chaoren , Huang Zheng , Dong Kaiwu 
Published: October 2024

AbstractA holistic model for predicting yield and linear selectivity for the hydroformylation of 1‐octene was developed by machine learning using the experimental data collected from literatures. Physical organic chemistry (POC) parameter‐based descriptors were adopted to represent pre‐catalyst molecular features. Machine learning models trained respectively by Random Forests (RF) and Extreme Gradient Boost (XGBoost) algorithm showed remarkable performance on predicting linear selectivity. The method can also comprehensively map the correlation between reaction conditions and the results. The accuracy of the prediction results was verified by experimental data.
Correlation Between Voltammetry of Immobilized Particles and Mott‐Schottky Analysis of Metal Corrosion Patinas
Authors: Porcaro Marta , Sanz‐Abad Miguel , Michetti Laura , Conti Alessandro , De Vito Caterina , Teresa Doménech‐Carbó María , Doménech‐Carbó Antonio 
Published: October 2024

AbstractThe conjoint application of the voltammetry of immobilized particles (VIMP) methodology and the Mott‐Schottky analysis (MS) of impedance data to studying metal corrosion patinas is described. The study is applied to copper and bronze objects exploiting the semiconducting character of cuprite and other copper corrosion products. A simplified theoretical modeling of MS analysis at microparticulate deposits extracted from metal corrosion layers attached to graphite electrodes is provided. The proposed model compensates for the disturbing effect of the regions of the basal electrode directly exposed to the electrolyte. Alternative models accounting for the variation of the density of charge carriers with depth are tested as well as the correlation between VIMP and MS data with reasonably satisfactory results.