bluuebunny/crossref_metadata_2025_split huggingface dataset:
Impact of Botfly Parasitism on the Behavior of Mantled Howler Monkeys
Authors: Ortíz‐Zárate Ricardo J. , Cristóbal‐Azkarate Jurgi , Rangel‐Negrín Ariadna , Coyohua‐Fuentes Alejandro , Dias Pedro A. D. 
Published: January 2025

ABSTRACTParasitism, a widespread nutrient acquisition strategy among animals, results from a long evolutionary history where one species derives its metabolic needs from another. Parasites can significantly reduce host fitness, affecting reproduction, growth, and survivability. Vertebrate hosts exhibit defensive strategies against parasites, including “sickness behaviors” such as lethargy and self‐grooming to remove ectoparasites. In addition, social animals may engage in “helping sick animals” behaviors, such as social grooming, to aid parasitized group members. Mantled howler monkeys (Alouatta palliata) parasitized by botfly larvae (Cuterebra baeri) exhibit subdermal nodules, which can be fatal under nutritional stress. This study investigates whether mantled howler monkeys display sickness behaviors or helping behaviors in response to C. baeri parasitism. Observations from July 2022 to April 2023 in La Flor de Catemaco, Mexico, revealed that parasitized individuals did not increase the frequency of self‐directed (rub, scratch, and touch) nor received helping behaviors (social scratch and social touch) compared to non‐parasitized ones. However, parasitized monkeys were more active, spending more time feeding and moving, likely to compensate for the metabolic costs of parasitism. This shift from energy conservation to energy acquisition strategies suggests a complex response to parasitism, emphasizing the need for further research on the energetic impacts of parasitism in this species. These preliminary findings suggest behavioral flexibility by mantled howler monkeys in coping with infection, indicating potential adaptive strategies to mitigate the adverse effects of parasitism.
Stable Luminescent Diradicals: The Emergence and Potential Applications
Authors: Zhu Yujie , Zhu Zihao , Wang Saixue , Peng Qiming , Abdurahman Alim 
Published: January 2025

AbstractStable luminescent diradicals, characterized by the presence of two unpaired electrons, exhibit unique photophysical properties that are sensitive to external stimuli such as temperature, magnetic fields, and microwaves. This sensitivity allows the manipulation of their spin states and luminescence, setting them apart from traditional closed‐shell luminescent molecules and luminescent monoradicals. As a result, luminescent diradicals are emerging as promising candidates for a variety of applications. This minireview discusses recent advances in the design and synthesis of luminescent diradicals, explores their photophysical properties and potential applications. It also examines the challenges and prospects in the development of these materials, shedding light on their potential to drive technological innovation.
Accelerating Tumor Immunotherapy Through a Synergistic Strategy of Increasing Throttle and Relaxing Brake
Authors: Ding Binbin , Li Jing , Tan Jia , Chen Hao , Zheng Pan , Ma Ping'an , Lin Jun 
Published: January 2025

AbstractTumor immunotherapy has been widely used clinically, but it is still hindered by weak antitumor immunity and immunosuppressive tumor microenvironment (TME). Here, a kind of simple disodium hydrogen phosphate nanoparticle (Na2HPO4 NP) is prepared to “accelerate” tumor immunotherapy by “increasing throttle” and “relaxing brake” simultaneously. The obtained Na2HPO4 NPs release a large amount of Na+ and HPO42− ions within tumor cells, thereby activating the caspase 1/GSDMD‐mediated pyroptosis pathway to achieve immune activation. Meanwhile, alkalescent Na2HPO4 NPs can further consume lactic acid through acid‐base neutralization, and regulate adenosine (Ado) metabolism via nanomaterial‐induced biocatalytic process to relieve two‐tier immunosuppression. Collectively, Na2HPO4 NPs effectively activate the antitumor immune process in vivo, and dramatically inhibit primary and distal tumor growth. This work will provide unique inspiration and strategy for the regulation of both positive and negative directions in immunotherapy.
Preparation and Properties of Composite Water‐Absorbent Resin Based on Carboxymethyl Chitosan and Polyaspartate
Authors: Ge Tiejun , Li Jianyue , Liu Xiaofeng , Yu Yang , He Xiaofeng , Yue Qi 
Published: January 2025

ABSTRACTCarboxymethyl chitosan (CMCS) was grafted with acrylic acid (AA) and acrylamide (AM) to prepare CMCS‐AA‐AM, in which, polysuccinimide modified with KH550 was added to form polyaspartate (KPAsp) by aqueous polymerization method, so the composite water‐absorbent resin (CMCS‐AA‐AM/KPAsp) with a semi‐interpenetrating network structure was prepared. The optimum conditions were obtained as follows: m(KPSI): m(AA): m(AM): m(CMCS): m(KPS): m(MBA) = 0.8:10:2.5:1.0:0.08:0.012, and the neutralization degree of AA was 65%. The water absorption rate of the resin prepared under the optimum condition was 802.13 g.g−1, and that in 0.9% normal saline was 96.27 g.g−1, which were 1.55 and 1.29 times higher than that of CMCS‐AA‐AM resin, respectively. It was found that the addition of KPAsp resulted in greater porosity and surface area and good thermal stability. The composite water‐absorbent resin presented good performance of salt resistance, water retention, and reusability. Moreover, the swelling kinetics revealed the non‐Fick diffusion mechanism of the composite water‐absorbent resin. Compared with commercial petroleum‐based water‐absorbent resins, which are nondegradable, the composite water‐absorbent resin prepared in this paper exhibits good degradability based on the biodegradable raw materials of CMCS and KPAsp and also showed better absorption performance compared with the same type of water‐absorbent resins.
Copillar[5]arene Appended Pyrene Schiff Base: Photophysics, Aggregation Induced Emission and Picric Acid Recognition
Authors: Ghosh Subhasis , Ghosh Kumaresh 
Published: January 2025

AbstractHerein, we report the synthesis of copillar[5]arene‐based pyrene Schiff base 1 and its characterization by using 1H, 13C NMR, FT‐IR and mass spectrometry. UV‐vis absorption, steady‐state fluorescence and time‐resolved fluorescence are done to elucidate the photophysical behaviors of 1. To understand the electronic structure of 1, density functional theory (DFT) calculations are performed. Owing to the presence of pyrene via a Schiff base linkage, compound 1 exhibits aggregation‐induced emission (AIE) characteristics. It shows aggregation in aqueous THF and DMF. The aggregation behavior is successfully demonstrated by steady‐state fluorescence, dynamic light scattering (DLS) and time‐correlated single‐photon counting (TCSPC) experiments. Experimental findings reveal that hydrophobic effect is the driving force in the formation of aggregates. As application, the aggregated state of 1 in aqueous THF fluorimetrically recognizes picric acid (PA) selectively over a series of nitro‐ and nonnitroaromatics with a detection limit of 1.62×10−7 M. The emission of the aggregated state is fully quenched upon interaction with PA.
Lewis base phase transfer catalyst promoted solvent‐free nucleophilic reactions in ionic liquids: Quantum chemical analysis for cooperative enhancement in SN2 reaction rates
Authors: Oh Young‐Ho , Lee Sungyul 
Published: January 2025

AbstractWe present quantum chemical analysis of Lewis base phase transfer catalyst (PTC) facilitated solvent‐free nucleophilic reactions in green solvent/catalyst ionic liquids (ILs). We adopt two nucleophilic processes: First, we examine whether and how the reaction rate of 18‐crown‐6‐promoted SN2 reaction is further enhanced by the IL [Bmim]OMs. Second, we examine the promotion of SN2 cynation by the IL‐integrated aza‐crown ether, and third, the SN2 fluorination facilitated by [2.2.2]‐cryptand in the IL. Interactions between the IL, PTC and the substrates are shown to give rise to lower Gibbs free energies of activation, with the IL anion (OMs−) acting as an additional Lewis base promoter on the counter‐cation M+, (M = K, Cs), thereby further mitigating the latter's disadvantageous influence on the nucleophile. We thus propose that the ILs may be used to facilitate the nucleophilic processes as solvent/ organocatalysts instead of environmentally malicious organometallic compounds.
Immunoinfiltration Analysis of Mitochondrial Damage‐Related Genes in Lung Adenocarcinoma and Construction of a Classification and Prognostic Model Integrated With WGCNA and Machine Learning Algorithms
Authors: Zhang Jirong , Lin Lin 
Published: January 2025

ABSTRACTBackgroundLung adenocarcinoma (LUAD) exhibits molecular heterogeneity, with mitochondrial damage affecting progression. The relationship between mitochondrial damage and immune infiltration, and Weighted Gene Co‐expression Network Analysis (WGCNA)‐derived biomarkers for LUAD classification and prognosis, remains unexplored.AimsThe objective of our research is to identify gene modules closely related to the clinical stages of LUAD using the WGCNA method. Based on the genes within these modules, we constructed machine learning (ML) models for classification and prognosis prediction, thereby facilitating precise diagnosis and personalized treatment of LUAD.Materials & MethodsUsing GeneCards and The Cancer Genome Atlas (TCGA) databases, we screened differentially expressed mitochondrial damage‐related genes in LUAD. Immune cell infiltration patterns were assessed using Single‐Sample Gene Set Enrichment Analysis (SSGSEA) method. Functional enrichment analyses were conducted to explore biological functions and signaling pathways. Gene modules related to clinical stages of LUAD were identified by WGCNA. ML models were constructed for classification and prognosis prediction, and validated in an independent Gene Expression Omnibus (GEO) dataset.ResultsThe study revealed a significant relationship between mitochondrial damage and immune infiltration in LUAD. We identified a gene module closely associated with the clinical stages of LUAD. The ML models for classification and prognosis that were constructed demonstrated good effectiveness and generalization capabilities.DiscussionMitochondrial damage‐related genes are crucial in LUAD progression and linked to immune infiltration. The gene module and models identified have potential applications in LUAD classification and prognosis, offering novel markers for precision medicine.ConclusionThis study uncovers the relationship between mitochondrial damage and immune infiltration in LUAD, paving the way for molecular classification, prognosis prediction, and personalized treatment strategies.
Mining Silent Biosynthetic Gene Clusters for Natural Products in Filamentous Fungi
Authors: Wang Yi , Mao Xu‐Ming 
Published: January 2025

ABSTRACTFilamentous fungi are of great interest due to their powerful metabolic capabilities and potential to produce abundant various secondary metabolites as natural products (NPs), some of which have been developed into pharmaceuticals. Furthermore, high‐throughput genome sequencing has revealed tremendous cryptic NPs underexplored. Based on the development of in silico genome mining, various techniques have been introduced to rationally modify filamentous fungi, awakening the silent biosynthetic gene clusters (BGCs) and visualizing the NPs originally cryptic. This review summarizes the key strategies and research advances in the activation of cryptic BGCs in filamentous fungi, including endogenous non‐targeted activation, single‐target activation and heterologous expression. It also provides a critical evaluation of these strategies and offers perspectives on the current state of research.
Structure‐based Virtual Screening and Drug Design Development of Leishmanicidal Pyrimidines
Authors: de Oliveira Gerliny Bezerra , Santos Costa Érick Caique , Severina do Monte Zenaide , de Almeida Gleybson Correia , da Silva Falcão Emerson Peter , Scotti Luciana , Tullius Scotti Marcus , Oliveira Silva Ricardo , de Sousa Oliveira Daniele Santana , Ademar Sales Junior Policarpo , Alves Pereira Valéria Rêgo , José de Melo Sebastião 
Published: January 2025

ABSTRACTLeishmaniasis is a neglected disease caused by parasites of the genus Leishmania sp. that causes approximately 1 million cases and 650,000 deaths annually worldwide. Its treatment has several limitations mainly due to high toxicity and clinical resistance, and the search for alternatives is highly desirable. The present work aimed to design new antileishmanial compounds through a virtual screening of a small in‐house library of pyrimidine compounds, never tested against Leishmania, using the active site of trypanothione reductase (TR) as a target model. The compounds showed favorable affinity with the amino acid residues of the active site of TR. Pyr 1–9 were synthesized and tested against Leishmania amazonensis strain. Four derivatives demonstrated activity against promastigote (IC50 value between 11.23 and 91.5 µM) and three other compounds demonstrated discreet activity against amastigote, IC50 value between 81.29 and 153.21 µM. Based on the results obtained in the screening, three new pyrimidines Pyr 10–12 were designed to optimize activity, cytotoxicity, and selectivity. Pyr 10 and Pyr 11 demonstrated good activity against promastigotes, with IC50 of 11.38 ± 9.7 and 20.01 ± 13.55 µM, respectively, and improved cytotoxicity and selectivity. No activity was obtained against amastigotes. Thus, this study contributes important information for the development of new pyrimidines active against Leishmania.
Biological Efficiency of Kunzea ericoides Based On Bioactive Compounds and Impact of Extraction
Authors: Devadass Indhuja , Swift Simon , Baroutian Saeid 
Published: January 2025

AbstractNew Zealand is known for its diverse population of flora and fauna, of which 80 % are endemic. Māori, the indigenous people of New Zealand, have profound and holistic knowledge of plants and utilize them in medicinal, spiritual, and ecological practices. Among these, kānuka has traditionally been used for medicinal purposes. Prior in vitro studies on kānuka extracts have demonstrated promising antioxidant, antimicrobial, anti‐inflammatory, and antiproliferative properties. These studies further recommend the translation of these findings into new medicines and commercial products. However, a significant knowledge gap regarding their therapeutic potential hinders their application in various industries. A deeper understanding of the biochemical composition of the extract and the mode of interaction to exert its bioactivity in the host is vital for achieving this. Hence, this review evaluates the bioactivities of kānuka in association with its bioactive compounds (polyphenolics and terpenoids) reported in the current literature. Knowing the critical role of extraction methodologies in determining bioactive composition, we highlighted their efficiency in the bioactivities of kānuka.
Investigating lightweight foamed concrete prepared using selected brands of detergent and cement grades
Authors: Asante‐Amankwa Michael , Andrews Anthony 
Published: January 2025

ABSTRACTFoamed concrete, a lightweight, cement slurry‐based cellular material, presents a promising solution to economic and environmental challenges in the construction industry. Its versatility spans from structural applications to thermal insulation and soundproofing, offering benefits such as low density, energy efficiency, and affordability. The study explored the feasibility of using locally sourced materials, specifically by utilizing three different powder detergents (K, M, and S) as foaming agents. These detergents were evaluated for their composition, density, and stability and then combined with two cement grades 32.5R and 42.5R. A total of 12 sample foamed concrete groups were manufactured and checked for compressive strength, density, and water absorption. The results demonstrated that all detergents in specific formulations successfully produced foamed concrete that met or exceeded the ASTM requirements of 1.4 MPa. Samples from Detergent K achieved a dry density range of 1.32–1.539 g/cm3 with 28‐day compressive strength ranges of 0.64–14.25 MPa. Samples from Detergent M produced dry densities in the range of 1.255–1.559 g/cm3 with a compressive strength range of 0.41–12.26 MPa and those from Detergent S produced dry density range of 1.061–1.394 g/cm3 with compressive strength range of 1.03–7. 75 MPa. Notably, there were correlations between the detergent's pH, the relevant oxide quantities and the foam's density and stability which together influenced the overall performance of the foamed concrete.
Molecular Structural Control of the Amorphous‐Crystalline Balance in Solids: Structure‐Phase Correlation in DADQs with Enhanced/Switchable Fluorescence
Authors: Maurya Ritesh Singh , Radhakrishnan T. P. 
Published: January 2025

AbstractThe amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi‐stable A‐C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR′‐DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability. Their thermal characteristics and single crystal structure investigations coupled with Hirshfeld surface analysis of the intermolecular interactions, not only confirm the spectroscopic observations, but also reveal the significant impact of the molecular structural features, key interactions like H‐bonds, and molecular orientations in the lattice, on the phase stability. These explorations lead to a basic structure‐phase correlation; its predictive power is demonstrated by identifying the borderline systems as functional phase change materials, and the subsequent verification through the reversible cycles of fluorescence switching between the A/C states. The factors promoting the A or C forms of molecular solids can guide the design of novel materials exploiting such supramolecular structures and their interconversions.
“Cofactors” for Natural Products
Authors: Chiou Shao‐Lun , Chang Chin‐Yuan , Chu John 
Published: January 2025

AbstractCofactors are non‐protein entities necessary for proteins to operate. They provide “functional groups” beyond those of the 20 canonical amino acids and enable proteins to carry out more diverse functions. Such a viewpoint is rarely mentioned, if at all, when it comes to natural products and is the theme of this Concept. Even though the mechanisms of action (MOA) of only a few natural products are known to require cofactors, we believe that cofactor mediated MOA in natural products are far more prevalent than what we currently know. Bleomycin is a case in point. It binds iron cation to form a pseudoenzyme that generates reactive oxygen species. As another example, calcium cations induce laspartomycin to “fold” into the active conformation. Iron and calcium are bona fide cofactors for bleomycin and laspartomycin, respectively, as these natural products do not display their characteristic anticancer and antibacterial activities without Fe(II) and Ca(II). These types of cofactor mediated MOA in natural products were discovered mostly serendipitously, and being conscious of such a possibility is the first step toward identifying more novel chemistry that nature performs.
Expanding the Variety of Pyridinium‐Based Bis‐QACs with Antimicrobial Properties: Investigation into Linker Structure‐Activity Correlation
Authors: Frolov Nikita A. , Tyutin Alexander A. , Tyurina Alexandra N. , Seferyan Mary A. , Detusheva Elena V. , Son Elizabeth , Saverina Evgeniya A. , Vereshchagin Anatoly N. 
Published: January 2025

AbstractFor decades quaternary ammonium compounds (QACs) have served as main component of a top antiseptic and disinfectant compositions. Among them, bis‐QACs are the most prominent and effective class of biocides. Although mono‐QACs still dominate the antiseptic market, their activity against Gram‐negative bacteria is largely inferior to bis‐QACs. Moreover, the new wave of bacterial resistance during the COVID‐19 pandemic is threatening the efficiency of popular antiseptics. Therefore, the requirement for novel biocides is urgent. Reported here is a unified and simple two‐step synthesis to achieve novel biocide's architectures with aromatic linkers. Thus, a series of 14 bis‐QACs have been prepared using an Ullman‐type reaction following by N‐alkylation. The most prominent compounds showed strong bioactivity against a panel of nineteen microbial pathogens, multi‐resistant bacterial ESKAPEE strains, fungi and biofilms, including strains, which acquired resistance during COVID‐19 in 2021. Moreover, significant improvements in antibiofilm action were observed, where bis‐QACs 5 c and 6 a outperformed gold standard pyridinium antiseptic octenidine. These findings will serve as a good basis for further studies of bis‐QACs architectures as highly effective biocides.
Theoretical Study of the Reversible Hydrogenation of Carbon Dioxide to Formate on Mn‐Pincer Complexes
Authors: Yao Lihua , Meng Lingqiang , Gong Pengcheng , Li Jun , Zhou Yu 
Published: January 2025

AbstractRecently, Beller and coworkers reported a study on the reversible hydrogenation of CO2 to formic acid using a Mn(I)−PN5P complex. In this paper, we performed DFT calculations to understand the mechanism for this reversible reaction occurring on the Mn−PN5P, Mn−PN3P, and Mn−PNP catalysts. Through investigating in detail two possible routes for CO2 hydrogenation to formic acid, we noticed that the production of formic acid is not thermodynamically favorable. The CO2 reversible hydrogenation actually takes place between CO2/H2 and formate rather than formic acid, although in the beginning of the process formic acid is used. By comparing three pincer ligands (PN5P, PN3P, and PNP), it can be found that the Mn−PN3P and Mn−PNP complexes are favorable for the dehydrogenation of formic acid, but relatively unfavorable for the hydrogenation of CO2. Only the PN5P ligand can balance the forward and reverse reactions, showing the best catalytic activity for CO2 reversible hydrogenation to formic acid. Our computational results support the experimental work of Beller and coworkers and can explain the advantage of the PN5P ligand. This paper could be of benefit for promoting the application of the PN5P ligand in realizing the reversible H2 storage‐release cycle.