bluuebunny/crossref_metadata_2025_split huggingface dataset:
Regulation of Glass Transition Temperature in Thermo‐Responsive Epoxy Shape Memory Polymers: The Roles of Chemical Crosslinking Density and Chain Flexibility
Authors: Guan Yijia , Guo Hui , Jia Xiaofeng , Qin Jieyi , Yang Yue , Cao Kun , Li Tao , Liao Jianguo , Zhang Yanru 
Published: November 2024

ABSTRACTShape memory polymers (SMPs) are novel kinds of smart materials whose shape can be changed in external conditions such as heat stimulus. Due to their excellent structural versatility and high elastic strain, they have important applications in the field of biomaterials. Here, a series of amorphous shape memory polymer materials are prepared and their shape memory properties and glass transition temperature (T
g) are also investigated. A special kind of epoxy polymer, whose shape can be changed at around physiological temperature, is synthesized by regulating the crosslinking density and introducing flexible aliphatic epoxy chains. The shape memory function of this epoxy polymer is studied by deformation test. In addition, to explore their application in the field of biomedical materials, the biocompatibility of the materials are evaluated, including the effects on the erythrocyte hemolysis rate and cell activity. The experimental results show that this kind of epoxy polymer has good shape memory function and biocompatibility.
Antifungal activity of chalcone derivatives containing 1,2,3,4‐tetrahydroquinoline and studies on them as potential SDH inhibitors
Authors: Deng Tianyu , Xin Hui , Luo Xingping , Zhou Qing , Wang Yuhong , Hu Chunmei , Fu Hong , Xue Wei 
Published: November 2024

AbstractBackgroundA large number of pathogenic fungi have caused serious damage to the global crop yield, and drug resistance is always a topic that cannot be avoided for traditional fungicides. Therefore, finding efficient, green, and low‐toxic fungicides is our primary task, which brings opportunities for the development of natural product green pesticides.ResultsTwenty chalcone derivatives containing 1,2,3,4‐tetrahydroquinoline were designed and synthesized, and the compounds were tested for their fungicidal effects against eight plant pathogenic fungi in vitro. The results demonstrate that the original splicing did not have fungicidal activity, so a piperazine fragment was introduced; the test results revealed that H1–H10 all had good antifungal activity. Among them, H4 showed the highest inhibitory activity against Phytophthora capsici (Pc) with a median effect concentration (EC50) value of 5.2 μg/mL, which was higher than that of the control drugs Azoxystrobin (EC50 = 80.2 μg/mL) and Fluopyram (EC50 = 146.8 μg/mL). After the study, it was demonstrated that H4 mainly acted on the cell membrane against Phytophthora capsici and inhibited the activity of the marker enzyme of mitochondria (SDH) in the fungus.ConclusionH4 has significant resistance to Phytophthora capsici and also plays a significant role in inhibiting SDH activity, providing a new direction for the development of green pesticides. © 2024 Society of Chemical Industry.
Enhancing agrochemical delivery in citrus leaves with geraniol: a promising strategy for controlling huanglongbing (HLB)
Authors: Chen Shuning , Yuan Ao , Wang Huafeng , Yang Daibin , Cui Li , Hao Fengjiao , Yan Xiaojing , Yuan Huizhu 
Published: November 2024

AbstractBACKGROUNDCitrus huanglongbing (HLB) is a devastating disease in citrus, caused by Candidatus Liberibacter asiaticus (CLas), which primarily resides in the phloem where chemicals cannot effectively reach, posing a significant challenge in controlling HLB. To address these challenges, plant essential oils (EOs), widely used as transdermal enhancers and known for their benefits for plant tissues, were investigated for their potential to enhance chemical permeation.RESULTSIn this study, seven EOs – eugenol, carvacrol, eucalyptol, geraniol, linalool, cinnamaldehyde, and d‐limonene – were evaluated for their potential to enhance chemical penetration into citrus leaves. Preliminary screening with tracer methods revealed that geraniol provided the greatest enhancement of permeation, achieving the deepest and broadest distribution into the spongy tissue of the citrus leaf. The permeation levels of rhodamine B and crystal violet through the cuticular layer were elevated from 0.55 mg L−1 and 0.11 mg L−1 to 20.04 mg L−1 and 7.14 mg L−1, respectively, by the addition of geraniol. Further validation through high‐performance liquid chromatography–mass spectrometry (HPLC–MS) confirmed that the penetration of fludioxonil and tetracycline into citrus leaf tissues was enhanced by 15.07‐fold and 20.43‐fold, respectively. In planta experiments confirmed that adding geraniol to tetracycline and oxytetracycline via foliar application eliminated CLas bacteria in HLB‐affected citrus more efficiently than controls.CONCLUSIONOur study underscores the potential of geraniol as an effective EO‐based permeation enhancer for combating HLB. By significantly improving the delivery and efficacy of bactericidal treatments, geraniol offers a promising strategy for managing this catastrophic citrus disease, potentially transforming the approach to controlling HLB. © 2024 Society of Chemical Industry.
Enhanced Catalyst Recovery and Photocatalytic Degradation of Rhodamine B and Methylene Blue Using a ZnO/TiO2/Fe3O4 Nanocomposite: Physicochemical Characteristics and Environmental Implications
Authors: Barua Bhargab Madhab , Singh Laishram Robindro , Bhushan Mayank 
Published: November 2024

AbstractA facile wet chemical approach was adopted to synthesize zinc oxide, titanium dioxide, and iron (II, III) oxide, followed by the synthesis of ZnO–TiO2–Fe3O4 nanocomposite via physical mixing. The synthesized nanoparticles were characterized using X‐ray diffraction, UV–visible spectroscopy, vibrating sample magnetometry, transmission electron microscopy, and energy‐dispersive X‐ray spectroscopy to investigate various physical and chemical characteristics of the prepared samples. Furthermore, the catalytic reduction of methylene blue (MB) and rhodamine B (Rh B) dyes was carried out using prepared nanomaterials as catalysts under UV–visible light illumination. It was observed that the degradation efficiency of the nanocomposite was equivalent to or slightly better than TiO2 nanoparticles and higher than ZnO nanoparticles against both dye solutions. Its removal efficiency using an external magnetic field is much higher than that of the constituent nanoparticles, owing to its higher saturation magnetization. So, the obtained results suggest that the produced nanocomposite can be employed as a high‐potential catalyst for reducing organic dyes and pollutants in wastewater treatments.
To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H2Se) Gas on Pristine and Transition‐Metal (Fe, Mn)‐Doped Boron Nitride Nanosheets: A DFT Study
Authors: Talha Abu , Rahman Provati , Tasnim Anika , Ahmed Mohammad Tanvir , Roman Abdullah Al , Roy Debashis 
Published: November 2024

AbstractIn this study, the adsorption and dissociation of H2Segas on pristine and transition metal (TM) atoms doped nanosheets have been investigated theoretically using density functional theory (DFT) calculations. To understand the adsorption mechanics, we have examined the adsorption energy, the charge transfer between the adsorbent and adsorbate, the band structure, the density of states (DoS), as well as the optical properties. The structural stability of TM atoms (Fe, Mn)‐ doped BN nanosheets have been verified by finding the cohesive energy. The adsorption energies of H2Se on pristine BN, Fe–BN, and Mn–BN sheets are −0.012, −7.627, and −10.001 eV, respectively; that is, the H2Se gas get dissociated when interacted with the Fe–BN and Mn–BN nanosheets. The relaxed geometrical structures of complexes and electron density difference (EDD) map analysis displayed that the H2Se gas makes bond with TM‐doped nanosheets, that is, dissociated. Furthermore, we viewed the optical properties of the pure, TM‐doped nanosheets as well as the gas‐adsorbed complex structure to demonstrate the adsorption behavior. Therefore, our obtained results demonstrated that the Fe‐ and Mn‐doped BN sheets are good candidates for adsorption and dissociation of H2Se gas.
Discovery of a New Isatin Scaffold for BCR‐ABL Tyrosine Kinase Inhibitors Using a Comprehensive Computational Approach
Authors: EL Mchichi Larbi , Alaqarbeh Marwa , Lakhlifi Tahar , Bouachrine Mohammed 
Published: November 2024

AbstractInserting Isatin (1H indole 2,3‐dione) stands out as an exceptionally captivating element in the realm of drug design and development. Hence, there has been a notable focus in numerous anticancer studies on investigating the potential of various derivatives of Isatin (1H indole 2,3‐dione), including imines, hydrazones, thiosemicarbazones, and other compounds. Therefore, to develop new compounds with anticipated high activity, a novel series of 40 Isatin derivatives have undergone 3D‐QSAR studies as potent anticancer agents against the leukemia cell line (K562). This approach has been pursued due to the significant importance placed on exploring the potential of these derivatives. Through the analysis of graphical contour maps, the generated models yielded favorable statistical outcomes and provided valuable insights into the structural elements that exert a significant influence on the activity. Furthermore, both CoMFA and CoMSIA models have shown suitable reliabilities (q2  =  0.689, 0.772, respectively) and predictive abilities (r2pred  =  0.780, 0.892, respectively). As a result, the design of five new compounds (T1–T5) based on the Isatin moiety, which exhibited remarkable inhibitory activity, has successfully been accomplished. Accordingly, molecular docking and molecular dynamics (MD) simulations of 100 ns have been utilized to examine the interaction mechanism and conformational changes of the newly designed compounds at the binding site of BCR‐ABL tyrosine kinase. MD simulation revealed that both compounds T1 and T2 formed stable complexes with BCR‐ABL. Additionally, the assessment of the in‐silico pharmacokinetic parameters indicates favorable ADMET properties. These findings hold promise for the future development of potent BCR‐ABL tyrosine kinase inhibitors.
Green‐Synthesized SnO2 Derived From Kombucha Tea and Assessment of Its Photocatalytic Activity for the Degradation of Procion Red MX‐5B
Authors: Haste Zeynep Özserçe , Horoz Sabit , Orak Ceren , Biçer Emre 
Published: November 2024

AbstractThis study introduces a green synthesis approach for producing tin dioxide (SnO2) nanoparticles (NPs) using Kombucha tea and evaluates their photocatalytic effectiveness in degrading the Procion Red MX‐5B (PR) dye. Characterization techniques, including UV–vis, FTIR, XRD, and TEM, confirmed the successful synthesis of SnO2 NPs with appropriate optical and structural properties. For instance; the absorption peak at 526 cm−1 in FT‐IR diagram is attributed to Sn–O which indicates the successful synthesis of SnO2. Photocatalytic tests under optimized conditions showed a notable degradation efficiency of PR dye, with the highest observed degradation efficiency reaching 97.60% at a catalyst loading of 30 mg, pH 6, in 90 min. A kinetic study was performed and the PR degradation followed first‐order reaction kinetics. For this process, the reaction kinetic rate constants were found to be 0.0589, 0.078, 0.1367, and 0.1389 min−1 for 25, 35, 45, and 55 °C, respectively. Moreover, the activation energy for the degradation process was calculated to be 25.75 kJ/mol, indicating a chemisorption mechanism. The reusability of SnO2 NPs was tested and after five subsequent usages, it still showed high degradation efficiency (95.7%). These results demonstrate the potential of Kombucha‐derived SnO2 nanoparticles as an efficient, low‐cost, reusable, and environmentally friendly photocatalyst for wastewater treatment applications.
Azole Derivatives: Cutting‐Edge Agents in Cancer Therapy
Authors: Mehra Anuradha , Mittal Amit , Sangwan Rekha 
Published: November 2024

AbstractMonocyclic 5‐membered heterocycles including imidazoles, thiazoles, oxazoles, and their related compounds have gained significant attention in medicinal chemistry because of their potent anticancerous activity. These small heterocyclic molecules possess versatile properties, including biological activity, absorption, distribution, metabolism, excretion, and chemical diversity that give them immense potential as anticancer agents. It is also a fact that inherent characteristic of azoles to combine with many biological molecules through hydrogen bond, stacking, and hydrophobic interaction makes them effective against almost all cancer types. In the present paper the author discusses the way which is connected with chemical structure of monocyclic azoles and their anticancer activity namely the ability of these compounds to intercalate with DNA, to inhibit some enzymes and to interfere cellular signaling pathways. Interestingly, several azole derivatives have been seen to be effective in preclinical efficacy studies as well as in clinical trials and are considered to be potent in overcoming the problem of resistance and side effects of the common anticancer agents. As the synthetic chemistry progresses, the structural system of the azoles has diversified and development in the pharmacology has become more specific. This has helped in enhancing the formation of new molecules in the azole class with improved selectivity and efficacy. Furthermore, the comprehensive review explains how computational chemistry and structure‐activity relationship (SAR) approaches are applied to the design of future‐generation azole compounds. In light of these facts, this article is designed to give a broad overview of the current state of monocyclic azole‐based anticancer agents in an attempt to further assert its therapeutic promise and spur further attempts at infusing the said agents into the cancer therapeutics fray. The discoveries made in this study may allow the development the radical different therapeutic approaches, which could lead to improved and targeted treatment of cancer.
Design, Synthesis, and Docking Study of Potentially Active Antimicrobial Pyrazolo[1,5‐a]pyrimidine Derivatives
Authors: Mahmoud Mohamed G. A. , Fadda Ahmed A. , Selim Yasser A. , El‐Sawy Eslam R. , El‐Hadidy Sherihan A. 
Published: November 2024

AbstractCompound 4,4′‐(1,4‐phenylenebis(thiazole‐4,2‐diyl))bis(1H‐pyrazol‐5‐amine) (5) was used in the preparation of novel pyrazolo[1,5‐a]pyrimidines incorporating a thiazole moiety (6, 7b, 8, 9, and 13–18). the reactions were described via the following reactions: acetylacetone, acetanilide, diethyl malonate, ethyl cyanoacetate, 3‐(dimethylamino)‐1‐phenylprop‐2‐en‐1‐one, 2‐((dimethylamino)methylene)‐3‐oxopentane‐nitrile, 3‐(dimethylamino)‐1‐(thiophen‐3‐yl)prop‐2‐en‐1‐one, 2‐((dimethylamino)methylene)‐5,5‐dimethylcyclo‐hexane‐1,3‐dione, dimethylformamide‐dimethylacetal, and with a mixture of p‐nitro benzaldehyde/cyclohexanone, respectively. Gram‐positive bacteria B. subtilis and B. thuringiensis, as well as Gram‐negative bacteria E. coli and P. aeruginosa, were tested for the newly synthesized compounds' in vitro antibacterial activity. Their in vitro antifungal activity against fungus strains B. Fabae and F. oxysporum was also assessed. The compounds 16–18 had the strongest activity against Gram‐positive bacteria, with MIC values = 3.125 µg/mL against B. subtilis, which is equipotent to the drug reference Chloramphenicol, and MIC values = 6.25 µg/mL against B. thuringiensis, which is equipotent to the drug reference Cephalothin. Compounds (13–18) were shown to be superimposable to CNB based on their docking results, with the exception of derivative 18. Furthermore, they demonstrated a strong binding mode with DNA gyrase B's active pocket (PDB: 1KZN) by forming several contacts with the enzyme's essential amino acids in a way that was comparable to CNB.
Highly Active Oxygen Evolution Reaction of NiMoO4 Sub‐1 nm Nanowires Boosts Luminol Electrochemiluminescence
Authors: Zang Hao , Wang Dong Mei , Dai Wen Jie , Chen Lin , Wang Yi Ting , Wang Qiang , Wang Qi , Chen Gao Xu , Li Jia Jia , Xie Jia Li , Zou Hong Yan , Huang Cheng Zhi , Li Yuan Fang , Zhen Shu Jun 
Published: November 2024

AbstractIn recent years, there has been an increasing research focus on the luminol–H2O electrochemiluminescence (ECL) system due to its ability to address the instability and toxicity of H2O2, which are common issues associated with the conventional luminol–H2O2 ECL system. To enhance the ECL efficiency of the luminol–H2O system, researchers have developed electrocatalytic materials with exceptional oxygen evolution reaction (OER) properties to facilitate water electrolysis into O2 to produce reactive oxygen species (ROS) and act as co‐reactant promoters. However, most of these materials are characterized by their nanoscale or microscale dimensions, resulting in relatively large sizes and low specific surface areas, which hinder the application of the luminol–H2O system. To address this challenge, nickel molybdate sub‐1 nm nanowires (NiMoO4 S1 NWs) with a large specific surface area is synthesized that can offer many active sites to enhance the performance of the OER to boost the ECL of luminol. This study demonstrates that the large amount of ROS generated by the OER of NiMoO4 S1 NWs play a crucial role in enhancing the ECL intensity of luminol. Finally, a NiMoO4 S1 NWs‐based ECL biosensor for the highly sensitive detection of the nucleocapsid proteins of SARS‐CoV‐2 is successfully constructed.
Nickel Vanadate Cathode Induced In Situ Phase Transition for Improved Zinc Storage by Low Migration Barrier and Zn2+/H+ Co‐Insertion Mechanism
Authors: Bandi Hari , Kakarla Ashok Kumar , Dahule Rohit , Maezono Ryo , Narsimulu D. , Shanthappa R. , Yu Jae Su 
Published: November 2024

AbstractDesigning cathode materials that exhibit excellent rate performance and extended cycle life is crucial for the commercial viability of aqueous zinc (Zn)‐ion batteries (ZIBs). This report presents a hydrothermal synthesis of stable Ni0.22V2O5·1.22H2O (NVOH) cathode material, demonstrating high‐rate performance and extended cycle life. A successful in situ phase transformation yields Zn3(OH)2V2O7·nH2O (ZVO), which undergoes an irreversible phase transition and exhibits exceptional energy storage properties. The procedure maintains the lattice structure of ZVO and ensures high structural stability throughout the phase transformation. The NVOH cathode material exhibits the discharge capacities of 399 mA h g−1 at a rate of 1 A g−1 after 400 cycles and 303 mA h g−1 at 10 A g−1 after 2000 cycles. Density functional theory calculations indicate that the material is protected by electrostatic forces and exhibits structural stability, with a Zn‐ion migration barrier of 0.32 eV across the host lattice and the electrode–electrolyte interface. Due to these properties, NVOH also exhibits high energy/power densities of 395 Wh kg−1/406 W kg−1 at 0.5 A g−1 and 288 Wh kg−1/8830 W kg−1 at 10 A g−1. Ex situ characterizations indicate structural modifications and irreversible phase changes of NVOH, highlighting the potential of H+ intercalation and in situ phase transitions for high‐performance aqueous ZIBs.
Photoresponsive tetracoordinate arylboron smart molecules: Strategies for molecular design and photoresponse mechanisms
Authors: Wang Jinjin , Li Mengzhen , Gao Haoyu , Xie Lixia , Zheng Xin , Liu Guoxing , Wu Tianjing , Lin Lu , Liu Lijie 
Published: November 2024

AbstractPhotoresponsive smart materials, which exhibit swift or instantaneous responses to external light stimuli, are pivotal for advancing the development of novel smart devices. Among these materials, photoresponsive tetracoordinate arylboron compounds emerge as prominent molecular systems, owing to their captivating photochemical mechanisms and photophysical transformations. In recent years, these molecules have experienced notable progress, leading to the emergence of numerous organic boron photoresponsive molecular systems with innovative structures and exceptional performance. In this comprehensive review, we present a thorough examination of the latest advancements in the field, systematically elucidating the design strategies and structure‐activity relationships of these molecules. Furthermore, we delve into the photoresponse mechanisms of various molecules and summarize their unique characteristics. Ultimately, we analyze the challenges, opportunities, and prospects encountered in this exciting field of research.
Coupled Polymethine Dyes: Six Decades of Discoveries
Authors: Mourot Benjamin , Jacquemin Denis , Siri Olivier , Pascal Simon 
Published: November 2024

AbstractThis review provides a comprehensive examination of the applications of the seminal coupling principle introduced by Siegfried Dähne and Dieter Leupold in 1966. Their heuristic and groundbreaking work proposed that combining multiple polymethine subunits within a single chromophore enables orbital coupling, consequently narrowing the HOMO–LUMO gap, and yielding redshifted optical properties. These outcomes are particularly valuable for developing organic dyes tailored for visible‐to‐near‐infrared applications. Despite their potential, coupled polymethines remain relatively underexplored, with most reported instances being serendipitous discoveries over the last six decades. In light of this, our review compiles and discusses the reported coupled polymethine structures, covering synthetic, spectroscopic, theoretical and applicative aspects, offering insights into the structure‐property relationships of this unique class of dyes and perspectives for their future applications.
A Review of Generalized Linear Latent Variable Models and Related Computational Approaches
Authors: Korhonen Pekka , Nordhausen Klaus , Taskinen Sara 
Published: November 2024

ABSTRACTGeneralized linear latent variable models (GLLVMs) have become mainstream models in this analysis of correlated, m‐dimensional data. GLLVMs can be seen as a reduced‐rank version of generalized linear mixed models (GLMMs) as the latent variables which are of dimension induce a reduced‐rank covariance structure for the model. Models are flexible and can be used for various purposes, including exploratory analysis, that is, ordination analysis, estimating patterns of residual correlation, multivariate inference about measured predictors, and prediction. Recent advances in computational tools allow the development of efficient, scalable algorithms for fitting GLLMVs for any response distribution. In this article, we discuss the basics of GLLVMs and review some options for model fitting. We focus on methods that are based on likelihood inference. The implementations available in R are compared via simulation studies and an example illustrates how GLLVMs can be applied as an exploratory tool in the analysis of data from community ecology.