bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study of the matrix–particle interactions of polymer nanocomposites in the low‐frequency regime
Authors: Kontou Evagelia 
Published: February 2024

AbstractIn this study, the dynamic moduli, in a wide frequency scale, of two series of polymer nanocomposites were qualitatively discussed. The dynamic mechanical analysis experimental results of polylactic acid (PLA)/silica nanocomposites, as well as PLA/graphene oxide‐carbon nanotubes hybrid nanocomposites, were employed. The study has been focused on the low‐frequency regime, estimating the terminal incline of the storage and loss modulus. In addition, the relative position of the two dynamic moduli was examined and results about the nanofiller's dispersion quality, as well as their interaction with the matrix were extracted. The consequence of nanofiller kind, loading, and distribution quality on the mechanical enhancement was thoroughly studied. In addition, the storage modulus master curves could be simulated by a model from the literature, considering the topological constraints of an entangled polymer reinforced by nanoparticles. It was shown that by adopting the linear contribution of the free and adsorbed chains to the relaxation function, the details of the master curves could be captured in the entire frequency range, quite effectively. The estimated model parameter values confirmed the analysis of the matrix–particle interactions.Highlights
The SiO2 size effect on the terminal zone slope of the dynamic moduli.
Successful description of the dynamic moduli by the tube reptation concept.
Analysis of the physical meaning of the model parameter values.
Relation between SiO2 dispersion quality and molecular motion restriction.
Matrix‐particle interactions is the governing mechanism of enhancement.
Mechanical behavior of carbon/glass polypropylene hybrid composites
Authors: Ost Charles Antonio , Camargo Monique Camille R. , Rego Artur S. C. , de Bortoli Bruna Farias , Ornaghi Heitor Luiz , Piazza Diego , Zattera Ademir José 
Published: February 2024

AbstractThis research investigates the influence of graphene and some additives on the mechanical behavior of polypropylene (PP). Anhydride maleic coupling agent (MAPP), graphene nanoplatelets (GNPs), and glass fiber (GF) were incorporated into the polymer matrix. The incorporation of MAPP and/or GNP significantly improved the affinity between the PP matrix and fibers while altering the surface morphology. More than 60% of the fibers showed a dimension lower than 0.5 mm. The tensile strength increased from 27.45 to 41 MPa for the neat PP compared to one of the composites. The strength modulus varied from 0.5 to 0.9 GPa. Mechanical tests showed that the addition of MAPP improved the tensile toughness (from 27.45 to 41 N mm mm−2) by 49%, while the GF increased tensile strength, albeit reducing elongation at break. The dynamic mechanical thermal analysis uncovered distinct behavioral variations among fiber‐reinforced samples, particularly in modulus peak differences. In rheological assessment, the presence of GF notably increased viscosity within certain shear rate ranges (at 100 [1/s], the viscosity goes from 200 to 300 Pa s to neat PP for some composites). This research highlights how chosen additives can influence a PP homopolymer's properties, offering useful insights for practical material processing and design.Highlights
MAPP and GNP can increase PP and glass fiber interfacial bonding.
Glass fiber raises tensile strength and decreases elongation.
Sample with just GNP has a rougher surface, implying better energy dissipation.
Glass fiber raises viscosity in the observed shear rate ranges.
DMA demonstrates that MAPP and GNP have an influence on energy dissipation.
Where are the data to assess the safety of paternal drug exposure? A systematic review of secondary databases: A contribution from IMI concePTION
Authors: Gaitonde Sneha , Moride Yola , Suarez Elizabeth , Lopez‐Leon Sandra 
Published: February 2024

AbstractBackgroundMost studies assessing the safety of parental drug exposures during pregnancy and around the time of conception describe the effects of maternal exposure. Recent publications have raised awareness of the need for additional research regarding the safety of paternal drug exposures on pregnancy outcomes.ObjectivesTo identify and describe studies that use secondary databases in paternal drug safety studies and to describe the secondary databases that were used.MethodsA systematic review of studies assessing paternal medication exposure and pregnancy and infant outcomes using secondary databases was performed. In addition, the secondary databases used for these studies was described. Literature search was conducted using Embase, Web of Science, and PubMed, over the period January 1, 2012 to April 30, 2023. For each eligible study, paternal drug exposure, outcome, and data source characteristics were extracted in a data extraction form.ResultsAfter reviewing the literature, 17 studies met inclusion criteria. The medications assessed for paternal safety were anti‐rheumatic drugs (n = 10), anti‐depressants (n = 3), anticonvulsants (n = 2), and anti‐diabetes medications (n = 2). Pregnancy safety outcomes included congenital malformations, birth weight, and developmental disorders. The studies used five different databases across Europe and North America. The included studies used databases from Denmark (n = 12), Norway (n = 2), Sweden (n = 1), Canada (n = 1), and the United States (n = 1). The European studies utilized national patient registers that linked fathers to births and prescription histories. The North American databases used included insurance claims and electronic health records.ConclusionsOur review shows that few studies have been completed on paternal medication exposures and pregnancy outcomes, despite the availability of secondary databases that contain data necessary to link fathers to infants. More research on the potential adverse impacts of paternal medication exposures is needed.
Quantum chemical explanation and APT atomic charge index of substituent orienting effect proposed by DFT calculation and MO Theory
Authors: Shi Hongchang 
Published: February 2024

AbstractIn organic chemistry textbooks, the electron resonance states are used to explain the orienting effect of benzene substituent. However, these resonance states do not exist in the C6H5‐S + E+ electrophilic addition, so the resonance state discussions actually are meaningless. The density functional theory (DFT) calculation shows that the C6H5‐S + E+ addition follows the transition state theory and needs to overcome a barrier. Benzene molecule C6H6 has two degenerate highest occupied molecular orbitals (HOMOs), but after becoming substituted benzenes, the two HOMOs split to HOMO and HOMO‐1 with different orbital energies and electron distributions. It makes the addition barrier on two or three benzene ring carbons is low, and the addition rate is fast, but the barrier of other carbons is high, and the rate is slow. Therefore, substituent splits the two degenerate HOMOs of benzene molecule, which is the origin of substituent orienting effect. For the substituted benzenes with halogen group ‐X and electron‐releasing group, their HOMO images alone can determine that the two types of substituents are the ortho‐ and para‐orienting groups, but for the substituted benzenes with electron‐withdrawing group, their HOMO alone cannot determine whether the substituent is a meta‐orienting group. The study found that atomic polar tensor (APT) charges are a good judgment index of substituent orienting effect because based on its physic‐chemical model, the charges represent the number of active electrons on the benzene ring carbons. The DFT calculation gives the APT charges of 19 mono‐substituted and 12 di‐substituted benzenes and some aromatic molecules. The APT charges can all correctly determine their orienting effects, showing that APT atomic charge from quantum theoretical calculation is a good substituent orienting index.
NIR Responsive Drug Cocktail Using J‐Aggregates of Indocyanine Green Loaded Polydopamine Nanoparticles for Chemo‐Phototherapy of Cancer
Authors: Vincy Antony , Gaikwad Yohan , Vankayala Raviraj 
Published: February 2024

AbstractCo‐loading of drugs/dyes onto nanoparticles is a widely adapted strategy to achieve synergistic/combinatorial effects. However, one of the co‐loaded drugs may show dominant loading which reduces the loading efficiency of the other depending on the properties of the drug/dye loaded. Cisplatin (CDDP), a potent chemotherapeutic drug has very limited usage because of its poor aqueous solubility and systemic toxicity. A novel J‐aggregate is formulated using indocyanine green (ICG) and CDDP called the ICG J‐aggregate (IJA) which coordinates CDDP with ICG and enhances its water solubility resulting in higher loading. Further, polydopamine nanoparticles (PDA NPs) are used, which has shown excellent loading efficiency of IJA to form P‐IJA nano formulation. The results for the first time provide evidence of 2–4 folds increase in CDDP's loading in IJA formulation in comparison to loading of free CDDP under the same conditions. The overall P‐IJA formulation is capable of multi‐modal cancer therapy, i.e., chemotherapy, photothermal therapy, photodynamic therapy, and ferroptosis‐like selective cancer killing. The formulated P‐IJA is also found to be biocompatible, hemocompatible, and stable. The finding of the study suggests that P‐IJA can be effectively activated under NIR laser/pH as stimuli for deep‐tissue synergistic therapy.
Identification of small‐molecule binding sites of a ubiquitin‐conjugating enzyme‐UBE2T through fragment‐based screening
Authors: Loh Yong Yao , Anantharajan Jothi , Huang Qiwei , Xu Weijun , Fulwood Justina , Ng Hui Qi , Ng Elizabeth Yihui , Gea Chong Yu , Choong Meng Ling , Tan Qian Wen , Koh Xiaoying , Lim Wan Hsin , Nacro Kassoum , Cherian Joseph , Baburajendran Nithya , Ke Zhiyuan , Kang CongBao 
Published: February 2024

AbstractUBE2T is an attractive target for drug development due to its linkage with several types of cancers. However, the druggability of ubiquitin‐conjugating E2 (UBE2T) is low because of the lack of a deep and hydrophobic pocket capable of forming strong binding interactions with drug‐like small molecules. Here, we performed fragment screening using 19F‐nuclear magnetic resonance (NMR) and validated the hits with 1H‐15N‐heteronuclear single quantum coherence (HSQC) experiment and X‐ray crystallographic studies. The cocrystal structures obtained revealed the binding modes of the hit fragments and allowed for the characterization of the fragment‐binding sites. Further screening of structural analogues resulted in the identification of a compound series with inhibitory effect on UBE2T activity. Our current study has identified two new binding pockets in UBE2T, which will be useful for the development of small molecules to regulate the function of this protein. In addition, the compounds identified in this study can serve as chemical starting points for the development of UBE2T modulators.
The catalytic domain of free or ligand bound histone deacetylase 4 occurs in solution predominantly in closed conformation
Authors: Schweipert Markus , Nehls Thomas , Frühauf Anton , Debarnot Cecilé , Kumar Adarsh , Knapp Stefan , Lermyte Frederik , Meyer‐Almes Franz‐Josef 
Published: February 2024

AbstractHuman histone deacetylase 4 (HDAC4) is a key epigenetic regulator involved in a number of important cellular processes. This makes HDAC4 a promising target for the treatment of several cancers and neurodegenerative diseases, in particular Huntington's disease. HDAC4 is highly regulated by phosphorylation and oxidation, which determine its nuclear or cytosolic localization, and exerts its function through multiple interactions with other proteins, forming multiprotein complexes of varying composition. The catalytic domain of HDAC4 is known to interact with the SMRT/NCOR corepressor complex when the structural zinc‐binding domain (sZBD) is intact and forms a closed conformation. Crystal structures of the HDAC4 catalytic domain have been reported showing an open conformation of HDAC4 when bound to certain ligands. Here, we investigated the relevance of this HDAC4 conformation under physiological conditions in solution. We show that proper zinc chelation in the sZBD is essential for enzyme function. Loss of the structural zinc ion not only leads to a massive decrease in enzyme activity, but it also has serious consequences for the overall structural integrity and stability of the protein. However, the Zn2+ free HDAC4 structure in solution is incompatible with the open conformation. In solution, the open conformation of HDAC4 was also not observed in the presence of a variety of structurally divergent ligands. This suggests that the open conformation of HDAC4 cannot be induced in solution, and therefore cannot be exploited for the development of HDAC4‐specific inhibitors.
Phillygenin prevents osteoclast differentiation and bone loss by targeting RhoA
Authors: Zhang Jiahui , Jiang Tao , Zhang Yuxin , Yang Kai , Zhao Yichen , Zhou Qi , Yang Zhuo , Yang Renhao , Ning Ruonan , Liu Tao , Deng Lianfu , Xi Xiaobing , Xu Xing , Jiang Min 
Published: February 2024

AbstractForsythia suspensa tea is a popular traditional Chinese medicine decoction for its healthy and therapeutic benefits. However, its effects in bone metabolism were not clear. In recent study, we uncovered anti‐osteoclastogenesis property of Phillygenin (Phi), a compound abundant in Forsythia suspensa leaves, and aimed to investigate the effect and mechanism of Phi on bone metabolism in vivo and in vitro. Lipopolysaccharides‐induced murine calvaria osteolysis and ovariectomy‐induced bone loss animal models were used to identify the bone‐protective effect of Phi in vivo and micro‐CT, pQCT, and TRAP staining were applied. We used CCK8, TUNEL, BrdU, and TRAP staining to evaluate the efficacy of Phi on the proliferation and formation of OCs in primary mBMMs. RNA sequence, activity‐based protein profiling, molecular docking, G‐LISA, and WB were used to inspect the target and underlying mechanism of Phi's actions in mBMMs. We found Phi significantly inhibited bone resorption in vivo and inhibited mBMMs osteoclastogenesis in vitro. Ras homolog gene family member A (RhoA) was identified as the direct target of Phi. It counteracted the effects of RhoA activator and acted as a RhoA inhibitor. By targeting RhoA, Phi modulated Rho‐associated coiled‐coil containing protein kinase 1 (ROCK1) activity and regulated its downstream NF‐κB/NFATc1/c‐fos pathway. Furthermore, Phi depressed the disassembling of F‐actin ring through cofilin and myosin1a. Our findings provided Phi as a potential option for treating bone loss diseases by targeting RhoA and highlighted the importance of F. suspensa as a preventive approach in bone disorders.
Regulation of mitophagy and mitochondrial function: Natural compounds as potential therapeutic strategies for Parkinson's disease
Authors: Liang Hao , Ma Zhenwang , Zhong Wei , Liu Jia , Sugimoto Kazuo , Chen Hong 
Published: February 2024

AbstractMitochondrial damage is associated with the development of Parkinson's disease (PD), indicating that mitochondrial‐targeted treatments could hold promise as disease‐modifying approaches for PD. Notably, natural compounds have demonstrated the ability to modulate mitochondrial‐related processes. In this review article, we discussed the possible neuroprotective mechanisms of natural compounds against PD in modulating mitophagy and mitochondrial function. A comprehensive literature search on natural compounds related to the treatment of PD by regulating mitophagy and mitochondrial function was conducted from PubMed, Web of Science and Chinese National Knowledge Infrastructure databases from their inception until April 2023. We summarize recent advancements in mitophagy's molecular mechanisms, including upstream and downstream processes, and its relationship with PD‐related genes or proteins. Importantly, we highlight how natural compounds can therapeutically regulate various mitochondrial processes through multiple targets and pathways to alleviate oxidative stress, neuroinflammation, Lewy's body aggregation and apoptosis, which are key contributors to PD pathogenesis. Unlike the single‐target strategy of modern medicine, natural compounds provide neuroprotection against PD by modulating various mitochondrial‐related processes, including ameliorating mitophagy by targeting the PINK1/parkin pathway, the NIX/BNIP3 pathway, and autophagosome formation (i.e., LC3 and p62). Given the prevalence of mitochondrial damage in various neurodegenerative diseases, exploring the exact mechanism of natural compounds on mitophagy and mitochondrial dysfunction could shed light on the development of highly effective disease‐modifying or adjuvant therapies targeting PD and other neurodegenerative disorders.
COVID‐19 organizing pneumonia with sudden dyspnea in an asymptomatic survivor
Authors: Lee Hwan Jin , Kim So Ri 
Published: February 2024

Key messageThis case shows that COVID‐19 survivors can develop delayed‐type pneumonia with sudden respiratory distress that responds dramatically to steroid treatment after remaining asymptomatic for more than several weeks, although pulmonary involvement of post‐COVID‐19 syndrome is often accompanied by long‐term and severe sequelae such as pulmonary fibrosis.
Tunable and responsive photonic bio‐inspired materials and their applications
Authors: Jeon Jisoo , Bukharina Daria , Kim Minkyu , Kang Saewon , Kim Jinyoung , Zhang Yiming , Tsukruk Vladimir 
Published: February 2024

AbstractBio‐enabled and bio‐mimetic nanomaterials represent functional materials, which use bio‐derived materials and synthetic components to bring the better of two, natural and synthetic, worlds. Prospective broad applications are flexibility and mechanical strength of lightweight structures, adaptive photonic functions and chiroptical activity, ambient processing and sustainability, and potential scalability along with broad sensing/communication abilities. Here, we summarize recent results on relevant functional photonic materials with responsive behavior under mechanical stresses, magnetic field, and changing chemical environment. We focus on recent achievements and trends in tuning optical materials' properties such as light scattering, absorption and reflection, light emission, structural colors, optical birefringence, linear and circular polarization for prospective applications in biosensing, optical communication, optical encoding, fast actuation, biomedical fields, and tunable optical appearance.
Carbon persistence of soils with long‐term biosolids amendments in California agroecosystems
Authors: Villa Yocelyn B. , Phosalath Eddie , Ryals Rebecca 
Published: February 2024

AbstractBiosolids can build soil organic matter, but their ability to increase carbon and nitrogen in persistent fractions in deep soil is not well understood. We aimed to assess the mechanisms that influence soil carbon and nitrogen dynamics at three sites—Sacramento (irrigated, grazed grassland), Solano (rainfed, grazed grassland), and Merced (feed cropping system with alfalfa–corn rotation)—where soils were amended with biosolids for 20 years using density fractionations, organomineral extractions, and correlations between calcium and soil organic carbon at three depths (0–10, 30–50, and 75–100 cm). We found that amended soils had higher carbon and nitrogen content in the free‐ and occluded‐light fractions at all depths relative to the control in the Sacramento and Solano sites; however, the Merced site had a greater relative increase of carbon and nitrogen associated with the heavy fraction. Effect sizes show that biosolids increase carbon and nitrogen content in free‐ and occluded‐light fractions in the surface soil (0–10 cm), and in both light and heavy fractions in the deep soil layer (75–100 cm). Ratios of carbon to iron and aluminum show that chelation is an important mechanism of carbon stabilization in Sacramento and Solano sites throughout the soil profile. No (0–10 cm) to negative (75–100 cm) correlations were observed between calcium and soil carbon in the amended soils in the Merced site. Our results indicate that, while biosolids are typically incorporated at shallow depths, long‐term application of biosolids can increase the amount of free‐ and occluded‐light carbon fractions in deep soil.
Association between adverse childhood experiences and bodily pain in early adolescence
Authors: Abrahamyan Armine , Lucas Raquel , Severo Milton , Talih Makram , Fraga Sílvia 
Published: February 2024

AbstractWe aimed to examine the relationship between lifetime exposure to adverse childhood experiences (ACEs) during the first decade of life and recent pain features reported in early adolescence. We conducted a prospective study using data from 4564 adolescent Generation XXI birth cohort participants recruited in 2005–2006. Adverse childhood experiences were reported by children at ages 10 and 13 years using a 15‐item questionnaire. Recent pain features (e.g., any pain, pain sites, recurrent pain intensity, and recurrent pain duration) were measured using structured questionnaires, including the Luebeck pain screening questionnaire at age 13. Using hierarchical binary and multinomial logistic regression analyses with progressive adjustments for confounders, we estimated the associations [adjused odds ratios (aOR) with their 95% confidence intervals (95% CI)] between exposure to ACEs at 10 and pain features at 13 years. The study revealed a statistically significant association between exposure to ACEs reported at age 10 and any pain experienced at age 13 (OR = 1.09; 95% CI [1.07, 1.12]). Even after accounting for the newly reported ACEs at age 13, the association with ACEs at age 10, remained significant (aOR = 1.11 [95% CI, 1.08–1.14]). Consistent patterns were observed when the number of pain sites, recurrent pain intensity, or recurrent pain duration were used as outcome variables instead of any pain at age 13. Adverse childhood experiences occurring during the first decade of life predict the onset of pain features during early adolescence. Consequently, childhood exposure to adversity should be considered a pivotal initial exposure in a pathway leading to chronic pain later in life.
Functionalization design of zinc anode for advanced aqueous zinc‐ion batteries
Authors: Feng Ziyi , Feng Yang , Fan Fangfang , Deng Dezhao , Dong Han , Liu Shude , Kang Ling , Jun Seong Chan , Wang Ling , Zhu Jing , Dai Lei , He Zhangxing 
Published: February 2024

AbstractRechargeable aqueous zinc‐ion batteries (AZIBs) offer high energy density, low cost, and are environmentally friendly, rendering them potential energy storage devices. However, dendrite growth on the zinc anode and numerous side reactions during operation challenge their commercialization. Recent advancements have introduced various materials for the functionalization of zinc anodes. These developments effectively mitigate the performance degradation of zinc anode, enhancing both its cycle stability and the overall performance of AZIBs. Herein, the construction of functionalized zinc anodes is discussed, current materials (including organic, inorganic and their composites) for modified zinc anodes are categorized, and the protective mechanism behind functionalized zinc anodes is analyzed. The study concludes by outlining the characteristics of materials suitable for dendritic‐free zinc anode construction and the prospects for future development directions of functionalized zinc anodes in AZIBs.