bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Soft Segment Structures on the Properties of Self‐Healing Photopolymerizable Thiocarbamate‐Based Polyurethanes
Authors: Cui Lu , Wang Wenhao , Gao Yanjing , Sun Fang 
Published: December 2024

ABSTRACTThree self‐healing photopolymerizable thiocarbamate‐based polyurethane oligomers were synthesized using different macromolecular chain extenders: polypropylene glycol (PPG‐1000), polytetrahydrofuran (PTMG‐1000), and polycaprolactone glycol (PCL‐1000). The variations in the soft segment structures had minimal impact on the double bond conversion and gel fraction of the light‐cured self‐healing thiocarbamate‐based polyurethane materials, achieving double bond conversion rates and gel fractions exceeding 87%. Incorporating polycaprolactone diol as the soft segment improved heat resistance and tensile stress but reduced the material's self‐healing ability. Conversely, utilizing polytetrahydrofuran as the soft segment resulted in outstanding overall performance, notably lowering the glass transition temperature to −48.4°C, increasing tensile strain to 1280%, achieving a self‐healing efficiency of up to 90%, and exhibiting good degradation properties.
Pseudosuchian thermometabolism: A review of the past two decades
Authors: Faure‐Brac Mathieu Gabriel 
Published: December 2024

AbstractPseudosuchia, one of the two main clades of Archosauria, is today only represented by some 20 extant species, the crocodilians, representing only a fraction of its extinct diversity. Extant crocodilians are ectotherms but present morphological and anatomical features usually associated with endothermy. In 2004, it was proposed that pseudosuchians were ancestrally endothermic and the features observed in extant crocodilians are the remains of this lost legacy. This contribution has two parts: the first part covers 20 years of studies on this subject, first exploring the evidence for a loss of endothermy in extant crocodilians, before covering the variety of proxies used to infer the thermophymetabolic regime of extinct pseudosuchians. In the second part, the quantitative results of these previous studies are integrated into a comprehensive ancestral state reconstruction to discuss a potential scenario for the evolution of thermometabolism. Pseudosuchian endothermy would then have been lost close to the node Crocodylomorpha. The end‐Triassic mass extinction is proposed to have played the role of a filter, leading to the extinction of endothermic pseudosuchians and the survival of ectothermic ones. This difference in survival in Pseudosuchia is compared to those of dinosaurs, and difference in their metabolism is also considered. Pseudosuchian endothermy might have been of a different level than the dinosaurian one and more studies are expected to clarify this question.
C‐Type Lectin S Group TcCTL4 Participates in the Immunity of Tribolium castaneum
Authors: Zhang Yonglei , Ai Huayi , Zhang Ping , Li Bin 
Published: December 2024

ABSTRACTC‐type lectin S (CTL‐S) plays a crucial role in pathogen recognition and the activation of immune response. In comparison, the proportion of CTL‐S was relatively high in insects, but the study was much smaller than the proportion observed. In this study, we cloned and characterized one CTL‐S, TcCTL4, from Tribolium castaneum. Our analysis revealed that TcCTL4 was highly expressed during the early pupal stage, with expression levels exhibiting a tendency to change with developmental stages. Additionally, tissue expression analysis showed a high expression of TcCTL4 in the central nervous system (CNS). Moreover, we observed a significant increase in TcCTL4 transcripts after bacterial challenge. The RNA interference (RNAi) of TcCTL4 before bacterial treatment resulted in a significant reduction in the transcripts of immune factors (IFs) and antimicrobial peptides (AMPs), indicating that TcCTL4 may regulate AMP expression through the activation of the immune signaling pathway. Furthermore, our investigation revealed that the recombinant protein TcCTL4 (rTcCTL4) not only recognized bacteria but also agglutinated bacteria in a Ca2+‐dependent manner. Enzyme activity analysis suggested that rTcCTL4 could enhance phenoloxidase activity, implying its potential involvement in the prophenoloxidase activation pathway. In conclusion, these results indicate that TcCTL4 is involved in the immunity of T. castaneum, providing valuable insights into insect CTLs.
Exploring aliphatic sulfonamides as multiclass inhibitors of the carbonic anhydrases from the pathogen bacterium Vibrio cholerae
Authors: Paoletti Niccolò , Giovannuzzi Simone , Bonardi Alessandro , De Luca Viviana , Capasso Clemente , Nocentini Alessio , Gratteri Paola , Supuran Claudiu T. 
Published: December 2024

AbstractThis study investigates aliphatic sulfonamide derivatives as inhibitors of the α‐, β‐, and γ‐class carbonic anhydrase (CA) isoforms from Vibrio cholerae (VchCAs). A series of 26 compounds bearing a triazole linker and urea‐ or ether‐based tails were described and evaluated for their inhibitory action using a stopped‐flow CO2 hydrase technique. These inhibitors demonstrated a preferential efficacy against VchCAβ. Specifically, the ureido derivatives showed the highest inhibitory potency with inhibition constants (KIs) in the submicromolar range (0.67–0.93 µM). Selectivity indices were calculated to assess the selective inhibition of VchCAβ over human CA I and II, as well as other VchCA isozymes. Urea‐linked compounds demonstrated a significant 25‐ to 125‐fold selectivity for VchCAβ over hCAs and 14‐ to 26‐fold over other VchCAs. Molecular modeling elucidated the interactions contributing to the efficacy and selectivity of aliphatic sulfonamides as VchCA inhibitors, aligning with and reinforcing the experimental results. The latter suggests that aliphatic sulfonamides could serve as valid targeted therapeutics to treat V. cholerae infections.
A Pillar[5]arene‐Based π‐Conjugated Organic Small Molecule Emitter: Synthesis, Self‐Assembly, and Selective Sensing of Cr2O72− Anion
Authors: Jia Xu‐Xu , Tao Shao‐Ping , Wei Tai‐Bao , Lin Qi , Shi Bingbing , Yao Hong , Qu Wen‐Juan , Chen Jin‐Fa 
Published: December 2024

AbstractA triphenylamine‐containing π‐conjugated pillar[5]arene luminescent small organic molecule has been synthesized via Suzuki‐coupling reaction. This molecule can self‐assemble to form linear supramolecular polymers in both solution and solid state. The molecule shows enhanced emission compared with parent pillar[5]arene in dilute solution. Based on the bright luminescent behavior, its sensing ability for Cr2O72− anion was studied.
A Principled Approach to Adjust for Unmeasured Time‐Stable Confounding of Supervised Treatment
Authors: Madsen Jeppe Ekstrand Halkjær , Delvin Thomas , Scheike Thomas , Pipper Christian 
Published: December 2024

ABSTRACTWe propose a novel method to adjust for unmeasured time‐stable confounding when the time between consecutive treatment administrations is fixed. We achieve this by focusing on a new‐user cohort. Furthermore, we envisage that all time‐stable confounding goes through the potential time on treatment as dictated by the disease condition at the initiation of treatment. Following this logic, we may eliminate all unmeasured time‐stable confounding by adjusting for the potential time on treatment. A challenge with this approach is that right censoring of the potential time on treatment occurs when treatment is terminated at the time of the event of interest, for example, if the event of interest is death. We show how this challenge may be solved by means of the expectation‐maximization algorithm without imposing any further assumptions on the distribution of the potential time on treatment. The usefulness of the methodology is illustrated in a simulation study. We also apply the methodology to investigate the effect of depression/anxiety drugs on subsequent poisoning by other medications in the Danish population by means of national registries. We find a protective effect of treatment with selective serotonin reuptake inhibitors on the risk of poisoning by various medications (1‐ year risk difference of approximately ) and a standard Cox model analysis shows a harming effect (1‐year risk difference of approximately ), which is consistent with what we would expect due to confounding by indication. Unmeasured time‐stable confounding can be entirely adjusted for when the time between consecutive treatment administrations is fixed.
Kinetic Modeling of the Antibody Disulfide Bond Reduction Reaction With Integrated Prediction of the Drug Load Profile for Cysteine‐Conjugated ADCs
Authors: Weggen Jan Tobias , González Pedro , Hui Kimberly , Bean Ryan , Wendeler Michaela , Hubbuch Jürgen 
Published: December 2024

ABSTRACTAntibody‐drug conjugates (ADC) constitute a groundbreaking advancement in the field of targeted therapy. In the widely utilized cysteine conjugation, the cytotoxic payload is attached to reduced interchain disulfides which involves a reduction of the native monoclonal antibody (mAb). This reaction needs to be thoroughly understood and controlled as it influences the critical quality attributes (CQAs) of the final ADC product, such as the drug‐to‐antibody ratio (DAR) and the drug load distribution (DLD). However, existing methodologies lack a mechanistic description of the relationship between process parameters and CQAs. In this context, kinetic modeling provides comprehensive reaction understanding, facilitating the model‐based optimization of reduction reaction parameters and potentially reduces the experimental effort needed to develop a robust process. With this study, we introduce an integrated modeling framework consisting of a reduction kinetic model for the species formed during the mAb reduction reaction in combination with a regression model to quantify the number of conjugated drugs by DAR and DLD. The species formed during reduction will be measured by analytical capillary gel electrophoresis (CGE), and the DAR and DLD will be derived from reversed‐phase (RP) chromatography. First, we present the development of a reduction kinetic model to describe the impact of reducing agent excess and reaction temperature on the kinetic, by careful investigation of different reaction networks and sets of kinetic rates. Second, we introduce a cross‐analytical approach based on multiple linear regression (MLR), wherein CGE data is converted into the RP‐derived DAR/DLD. By coupling this with the newly developed reduction kinetic model, an integrated model encompassing the two consecutive reaction steps, reduction and conjugation, is created to predict the final DAR/DLD from initial reduction reaction conditions. The integrated model is finally utilized for an in silico screening to analyze the effect of the reduction conditions, TCEP excess, temperature and reaction time, directly on the final ADC product.
Regulation of Sexual Behavior and Health in German Prisons and Forensic Psychiatric Hospitals
Authors: Hanss Hanna H. , Bründl Susanne , Krasnova Maria , Fuss Johannes 
Published: December 2024

ABSTRACTIndividuals housed in prisons or forensic hospitals experience significant restrictions on their sexual rights. There is a lack of data on how sexual behavior and sexual health of institutionalized persons are managed and to what extent they are based on shared guidelines or decisions of the individual staff. Using a standardized online questionnaire, the heads of 35 prisons and 32 forensic psychiatric hospitals across 14 German federal states were surveyed, reflecting the situation of 16,902 inmates and patients. The findings reveal an absence of shared guidelines as well as an institution‐specific approach to sexual behavior and sexual health. Exploratory multiple linear regression identified four variables that predict differences in the regulation of individual's sexual behavior and sexual health: type of institution (prison or forensic hospital), percentage of institutionalized sex offenders, number of housed individuals, and an item concerning the sexuality‐related attitudes of the respondent. Respondents, particularly in the field of forensic psychiatry, expressed a general desire for guidelines. Our study shows that possibilities for sexual expression and sexual health vary strongly, depending on the institution. Therefore, it appears useful and desirable to develop guidelines on how to regulate sexual behavior and sexual health of institutionalized individuals.
Sample Gifts (In)consistent With the Focal Product: On the Effect of Gift Quantity in Consumer Evaluation
Authors: Yao Feisi , Chen Long 
Published: December 2024

ABSTRACTAiming to boost sales, marketers often conduct sales promotions that offer sample gifts of the same brand, conditional on the purchase of a focal product. Based on the monetary value and volume of samples, these promotions can be presented in different formats. For example, when purchasing a focal product, consumers can obtain either a 30 mL sample gift or three 10 mL sample gifts that are either consistent or inconsistent with the focal product. Three experiments were conducted to test this; they revealed that compared with buying a product and getting one gift (vs. multiple), presenting sample gifts consistent (vs. inconsistent) with the focal product is more persuasive regarding consumers' perceived gift benefits. This effect occurs through a repack (vs. unpack) tendency. The observed effect can be accentuated (vs. attenuated) by priming consumers with variety‐seeking (vs. monetary‐saving) motivation.
177Lu Radiolabeled Polydopamine Decorated with Fibroblast Activation Protein Inhibitor for Locoregional Treatment of Glioma
Authors: Wang Yadong , Qiu Long , Ye Tianzhen , Tan Fuyuan , Lyu Jie , Li Feize , Sun Zhizhong , Yang Yuanyou , Zhang Jinsong , Liu Ning , Liao Jiali 
Published: December 2024

AbstractRadionuclide therapy is expected to be a powerful tool for glioma treatment. Here, we introduced a novel nuclear nanomedicine based on polydopamine (PDA), incorporating fibroblast activation protein inhibitor (FAPI) and macrocyclic chelator (DOTA) for specific cancer targeting and 177Lu labeling. The synthesized nanoradiopharmaceutical, 177Lu‐DOTA‐PEG‐PDA‐FAPI, exhibits good stability in serum, saline and PBS over 5 days. 177Lu‐DOTA‐PEG‐PDA‐FAPI shows efficient specific uptake and internalization when incubated with U87MG cells. In vivo distribution visualized prominent accumulation and long retention ability of 177Lu‐DOTA‐PEG‐PDA‐FAPI at tumor sites after local administration. Moreover, 177Lu‐DOTA‐PEG‐PDA‐FAPI has satisfactory antitumor ability without apparent toxic and side effects observed from therapy assay and H&E staining. This study highlights the feasibility of using PDA as a nanocarrier for glioma endoradiotherapy by targeting fibroblast activation protein.
Drug Discovery Approaches to Target E3 Ligases
Authors: Rodríguez‐Gimeno Alejandra , Galdeano Carles 
Published: December 2024

AbstractTargeting E3 ligases is a challenging area in drug discovery. Despite the human genome encoding for more than 600 E3 ubiquitin ligases, only a handful of E3 ligases have been pharmacologically modulated or exploited for targeted protein degradation (TPD) strategies. The main obstacle for hijacking these E3 ligases is the lack of small‐molecule ligands. As research into this field advances, the identification of new small molecules capable of binding to E3 ligases has become an essential pursuit. These ligases not only expand the repertoire of druggable targets but also offer the potential for increased specificity and selectivity in protein degradation. The synergy between academia and industry is key, as it combines academic expertise in fundamental research with the industrial capabilities of translating these findings into novel therapeutics. In this review, we provide an overview of the different strategies employed in academia and industry to the discovery of new E3 ligases ligands, showing them with illustrative cases.
How Could the Physical Properties of Poly(vinyl alcohol) Influence Enzymatic Activity? A Detailed Study on Nanofibrous Catalysts Incorporating a Lipase from Burkholderia cepacia
Authors: Tóth Gergő Dániel , Molnár Zsófia , Koplányi Gábor , Gyarmati Benjámin , Szilágyi András , Katona Gábor , Menyhárd Alfréd , Poppe László , Pukánszky Béla , Balogh‐Weiser Diána 
Published: December 2024

AbstractUtilizing the electrospinning technique to entrap enzymes within nanofibers (providing nanofibrous enzyme catalysts, NEC) offers promising avenues for the scientific and industrial sectors as well. While numerous instances of poly(vinyl alcohol) (PVA)‐based nanofibrous biocatalysts have been documented, a comprehensive investigation to characterize the effect of PVA on catalytic activity is notably lacking. This study systematically investigates the effect of PVA properties, such as molecular weight (24–205 kDa), degree of hydrolysis (DoH, 88% and 98%), and polymer concentration (6–16 wt%), on the structure of PVA nanofibers and on the biocatalytic properties of a lipase from Burkholderia cepacia (BcL) entrapped into PVA nanofibers, ensuring 100% yield of immobilization. The PVA‐enzyme interactions were studied using viscometry, scanning electron microscopy, Raman mapping, differential scanning calorimetry, and computational docking simulations. Stereoselective hydrolysis and transesterification were used to evaluate enzyme activity. Results showed that the molecular weight and DoH of PVA have a significant effect on the biocatalytic activity of nanofibrous enzyme catalysts. Remarkably, activity yields (mostly exceeded 100%, with maximal yields achieved using fully hydrolyzed PVA) with a molecular weight of 61 kDa provided a 10‐fold increase in the specific enzymatic activity of BcL immobilized in nanofibers (90.6 U × g−1) compared to its native form (9.0 U × g−1).
Inter‐ and Intra‐Molecular Charge Redistributions in H‐Bonded Cyanuric Acid*Melamine (CA*M) Networks: Insight From Core Level Spectroscopy and Natural Bond Orbital Analysis
Authors: Toffoli Daniele , Costantini Roberto , Bernes Elisa , Nardi Lorys Di , Balducci Gabriele , Viola Elisa , Fronzoni Giovanna , Cossaro Albano , Lanzilotto Valeria 
Published: December 2024

AbstractIn this work, we elucidate the electronic charge redistributions that occur within the cyanuric acid (CA) and melamine (M) molecules upon formation of the triple H‐bond between the imide group of CA and the diaminopyridine group of M. To achieve this, we investigated 2D H‐bonded assemblies of M, CA and CA*M grown on the Au(111) surface, using X‐ray photoemission (XPS) and near edge X‐ray absorption fine structure (NEXAFS) spectroscopies. Compared to the homomolecular networks, the spectra of the mixed sample reveal core level shifts in opposite directions for CA and M, indicating a nearly complementary charge accumulation on the CA molecule and a charge depletion on the M molecule. These findings were further confirmed by theoretical simulation of the ionization potentials (IPs), which were computed using unsupported models of the H‐bonded networks. A natural bond orbital (NBO) analysis performed on the three systems helped to rationalize the net charge transfer form M to CA. Finally, we observed that intramolecular interactions (electron delocalization effects) contribute progressively to the charge redistributions inside the two molecules when going from the homomolecular to the heteromolecular networks.
Towards White Light Emission Through Metal‐to‐Metal Charge Transfer (MMCT) Effect in Bi3+ Activated Ca2YTi2‐mZrmGa3O12 (0≤m≤2) Garnets
Authors: Sivakumar Gurusamy , Munthasir Akkarakkaran Thayyil Muhammed , Thilagar Pakkirisamy , Natarajan Srinivasan 
Published: December 2024

AbstractHerein, we report the high‐temperature solid‐state synthesis and intriguing optical features of Bi3+/Ln3+ doped Ca2YTi2Ga3O12 (CYT). The optical properties of CYT were fine‐tuned by judiciously substituting Zr4+ ions at Ti4+ sites and Bi3+, Ln3+ ions at Y3+ sites. All these compounds are crystallized in a cubic crystal system with an Ia‐3d (no. 230) space group. The Bi3+ doped systems showed a broad photoluminescence (PL) band in the yellow‐orange region centered at ~552 nm from the metal‐to‐metal charge transfer state (MMCT). The yellow‐orange emissive CYT:Bix was co‐doped with blue emissive Tm3+ to obtain an excitation wavelength‐dependent color tuneable white light phosphor CYT:Tm0.02Bi0.012. Substituting Zr4+ ions in place of Ti4+ ions in CYT gave rise to CYTZ (Ca2YTi2‐mZrmGa3O12), which upon doping with Bi gave Ca2YZr2Ga3O12:Bix (CYZ:Bix) and they exhibit the 3P0,1→1S0 emission in the violet‐indigo region ( λem=395 nm; λex=315 nm). On co‐doping CYTZ:Bix with Sm3+ ions produced white light emissive Ca2YTi0.1Zr1.9Ga3O12:Bi3+; Sm3+, (CYTZ:Bi3+; Sm3+). CYT:Bix showed slower (microsecond) PL decay than the CYZ:Bix (nanosecond). The crystal structure, steady state, and time‐resolved optical studies, and semiempirical calculations were employed to rationalize the observed optical features of these compounds. The optical features of CYT:Bi0.1, were explored for potential applications in secret writing.
Early Maladaptive Schemas and Dissociative Symptoms: A Systematic Review and Meta‐Analysis
Authors: Blackman Lauren C. , Pizarro‐Campagna Elizabeth , Pilkington Pamela D. 
Published: December 2024

ABSTRACTBackgroundDissociation is an underresearched and important clinical construct associated with impaired functioning and poor quality of life. Improved understanding of the modifiable correlates of dissociation can inform early detection and effective treatments. The aim of this systematic review and meta‐analysis was to synthesise the evidence on the associations between dissociative symptoms and early maladaptive schemas (EMSs).MethodThe reviewed studies reported unadjusted association/s between dissociative symptoms and EMS/s and were published in English in peer‐reviewed journals. PsycINFO, PubMed and CINAHL Complete databases were searched on 17 April 2024, and citation searches were completed on 27 April 2024. Random‐effects meta‐analyses were completed to evaluate the magnitude of the associations between dissociative symptoms and each of the 18 EMSs. Methodological quality was assessed using the AXIS tool.ResultsA total of nine cross‐sectional studies published between 2001 and 2023 were included (pooled N = 2300). Dissociative symptoms were positively correlated with 14 of the 18 EMSs. The largest associations were with the defectiveness/shame (r[7] = 0.45, 95% CI [0.34, 0.56]), vulnerability to harm (r[5] = 0.45, 95% CI [0.30, 0.58]) and social isolation schemas (r[8] = 0.39, 95% CI [0.25, 0.51]). Moderate to considerable heterogeneity was present in 14 of the meta‐analyses.ConclusionsThe emerging findings suggest EMSs are important cognitive correlates of dissociation that warrant increased empirical attention. In particular, longitudinal research is needed to explore temporal causality. Additional research could examine whether targeting EMSs relating to feeling unlovable, isolated and vulnerable to harm can help ameliorate dissociative symptoms.