bluuebunny/crossref_metadata_2025_split huggingface dataset:
In‐host modeling of dengue virus and non‐structural protein 1 and the effects of ivermectin in patients with acute dengue fever
Authors: Ding Junjie , Mairiang Dumrong , Prayongkul Dararat , Puttikhunt Chunya , Noisakran Sansanee , Kaewjiw Nattapong , Songjaeng Adisak , Prommool Tanapan , Tangthawornchaikul Nattaya , Angkasekwinai Nasikarn , Suputtamongkol Yupin , Lapphra Keswadee , Chokephaibulkit Kulkanya , White Nicholas J. , Avirutnan Panisadee , Tarning Joel 
Published: September 2024

AbstractThe increased incidence of dengue poses a substantially global public health challenge. There are no approved antiviral drugs to treat dengue infections. Ivermectin, an old anti‐parasitic drug, had no effect on dengue viremia, but reduced the dengue non‐structural protein 1 (NS1) in a clinical trial. This is potentially important, as NS1 may play a causal role in the pathogenesis of severe dengue. This study established an in‐host model to characterize the plasma kinetics of dengue virus and NS1 with host immunity and evaluated the effects of ivermectin, using a population pharmacokinetic–pharmacodynamic (PK–PD) modeling approach, based on two studies in acute dengue fever: a placebo‐controlled ivermectin study in 250 adult patients and an ivermectin PK–PD study in 24 pediatric patients. The proposed model described adequately the observed ivermectin pharmacokinetics, viral load, and NS1 data. Bodyweight was a significant covariate on ivermectin pharmacokinetics. We found that ivermectin reduced NS1 with an EC50 of 67.5 μg/mL. In silico simulations suggested that ivermectin should be dosed within 48 h after fever onset, and that a daily dosage of 800 μg/kg could achieve substantial NS1 reduction. The in‐host dengue model is useful to assess the drug effect in antiviral drug development for dengue fever.
Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis
Authors: Dixit Aparna , Saxena Arti , Abraham Jisha Annie , Dubey Shubha , Sharma Ramesh , Qaid Saif M. H. , Štich Ivan , Aslam Muhammad , Zetsepin Anatoly 
Published: September 2024

ABSTRACTUtilizing DFT along with Boltzmann transport theory, the structural, elastic, electrical, optical, and thermoelectric properties of half‐Heusler compound RhTiP have been calculated in principle to examine the pressure effect in the range of 0–40 GPa. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure‐dependent elastic constants are positive up to 40 GPa. The band structure computations guarantee the semiconductor nature of RhTiP, as demonstrated by the presence of electronic band gap of 1.035 eV at zero pressure. Using the Voigt‐Reuss‐Hill (VRH) averaging scheme under pressure, we have determined the values of this compound's bulk modulus , shear modulus , Young's modulus , Pugh ratio , Poisson's ratio , and anisotropy factor . Because the bulk modulus responds linearly to pressure, the material's hardness increases as pressure rises. Additionally, under pressures up to 40 GPa, the optical characteristics of RhTiP, including their reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function, were assessed and discussed. Furthermore, the thermoelectric properties are also studied for the materials and supports the tunning of pressure. This study provides a gateway to how the optoelectronic and transport properties of cubic RhTiP could be tuned by employing external pressure.
Equine metabolic investigation of the phosphodiesterase‐4 inhibitor ibudilast as a potential performance enhancer
Authors: Philip Moses , Kal Abdul Khader Karakka , Subhahar Michael Benedict , Karatt Tajudheen K. , Graiban Fatma Mohammed , Ajeebsanu Meleparappil Muhammed , Joseph Marina , Jose Shantymol V. 
Published: September 2024

RationalePhosphodiesterase 4 (PDE4) inhibitors are a newer class of drugs that induce bronchodilation and have anti‐inflammatory effects, making them susceptible to misuse as performance enhancers in competitive sports.MethodsThis study explores the metabolic conversion of PDE4 inhibitor ibudilast in thoroughbred horses after oral administration and in vitro using equine liver microsomes and Cunninghamella elegans. A liquid chromatography‐high resolution mass spectrometry method was used to postulate the plausible structures of the detected metabolites.ResultsA total of 20 in vivo metabolites were identified under experimental conditions, including 12 Phase I and 8 Phase II conjugated metabolites. Phase I metabolites were predominantly formed through hydroxylation (mono‐, di‐, and tri‐hydroxylation). Demethylated metabolites were also identified during this investigation. Additionally, the research detected Phase II metabolites conjugated with glucuronic and sulfonic acids.ConclusionsThe data presented here can assist in detecting the PDE4 inhibitor ibudilast and uncover its illicit use in competitive sports.
A lie group PMP approach for optimal stabilization and tracking control of autonomous underwater vehicles
Authors: Anil B. , Gajbhiye Sneha , Mohan Santhakumar 
Published: September 2024

AbstractIn this research, we explore a finite horizon optimal stabilization and tracking control scheme for the dynamical model of a 6‐DOF Autonomous Underwater Vehicle (AUV). Dynamical equations of the AUV are represented in a Lie group () framework, encompassing both translational and rotational motions. Utilizing a left Lie group action on , we define error function for velocities via a right transport map to effectively address optimal trajectory tracking. The optimal control objective is formulated as a trade‐off problem, aiming to minimize both errors and control effort simultaneously. Left action on yields the left trivialized Hamiltonian function from which the concomitant state and costate dynamical equations are derived using Pontryagin's Minimum Principle (PMP). Consequently, the resulting two‐point boundary value problem is solved to obtain optimal trajectories. We demonstrate the optimality of the resulting solution obtained from the derived control law. For ensuring boundedness in the presence of small disturbances, this study incorporates the effects of internal parametric uncertainties associated with added mass and inertia components, along with the influence of external disturbances induced by ocean currents. Through simulation validations, we confirm the alignment of our results with the theoretical developments, demonstrating that the proposed control law effectively mitigates both parametric uncertainties and ocean current disturbances.
Floodplain Restoration and Its Effects on Summer Water Temperature and Macroinvertebrates in Whychus Creek, Oregon (USA)
Authors: Noone Wesley N. , Edwards Patrick M. , Pan Yangdong , Thorne Colin 
Published: September 2024

ABSTRACTStream restoration is a proposed climate adaptation tool; however, outcomes of floodplain restoration on stream temperature have been debated. Despite a growing number of studies that investigated water temperature in restored streams, few have quantified temperature variations in new habitat types created by restored hydrogeomorphic processes to explore the effects on aquatic macroinvertebrates. We evaluated the hypotheses: (1) restoration increases habitat diversity, (2) habitat diversity increases water temperature variability, and (3) restoration increases the diversity of macroinvertebrate assemblage and temperature associations. In August 2021, we collected environmental data to describe the aquatic habitats, water temperature and quality (continuous and discrete), and macroinvertebrates in 40 riffle, pool, and off‐channel sites in a stream being restored, Whychus Creek, Oregon, USA. Our study is a site comparison of three reaches—one restored in 2012, another restored in 2016, and an unrestored (control) that will soon undergo restoration. Evaluations of the hypotheses show: (1) Habitat diversity in restored reaches is effectively three types of aquatic habitats versus only one in the control (riffles), (2) water temperature variability in habitats created by restoration (off‐channel) is high and low, and suggest a range of hyporheic connectivity and flow paths are present, and (3) restoration created a different macroinvertebrate assemblage, with 16 additional taxa in off‐channel habitats, and the range in macroinvertebrate thermal optima is approximately doubled when off‐channel macroinvertebrate thermal optima are accounted for. Our results support the idea that floodplain restoration creates more diverse thermal conditions and different macroinvertebrate communities in restored stream reaches.
Synthesis of Polycyclic Chromeno[4,3,2‐ij]Isoquinoline‐3‐Carbonitriles in the Presence of Ammonium acetate as a Dual Rule Reagent‐Catalyst
Authors: Alizadeh Abdolali , Rostampoor Azar 
Published: September 2024

AbstractIn this paper, a two‐step process is described for the chemoselective synthesis of highly fluorescent polycyclic chromeno[4,3,2‐ij]isoquinoline‐3‐carbonitriles using a sequential nucleophilic addition reaction involving 4‐chloro‐3‐vinyl coumarins, α,α‐dicyanoolefins and ammonium acetate as a source of nitrogen. In this process, it is believed that ammonium acetate is converted into ammonia and acetic acid during the reaction. Ammonia is the source of nitrogen, and the acid produced can catalyze the progress of the reaction. Single‐crystal X‐ray analysis was performed to confirm the structure of one of the typical products. In addition, the photophysical characteristics of the product 3 a were investigated through absorption and emission spectroscopy. This analysis reveals that the new heterocyclic system has impressive fluorescence characteristics. Several advantages of the presented synthetic strategy can be found in its simplicity, readily available starting materials, high‐efficiency products, highly chemoselective route, metal‐free catalyst, and ability to purify products by washing them with EtOH (96 %), a technique called GAP (Group‐Assisted‐Purification) chemistry.
Pronounced Anti‐Inflammatory and Analgesic Activities of a Spirofuran‐Triazolo[1,5‐a]pyrimidine Scaffold Available via Biginelli Multicomponent Condensation
Authors: Gümüş Mustafa Kemal , Doğan İnci Selin , Reis Rengin , Sipahi Hande , Uba Abdullahi Ibrahim , Gorobets Mykola Yu. 
Published: September 2024

AbstractIn this work, a series of phenyl‐derivatives of spirofuran‐triazolo[1,5‐a]pyrimidine (5 a–i) were evaluated for their anti‐inflammatory and analgesic activities, including SAR and molecular docking studies. The cytotoxicity of compounds was studied in RAW 264.7 murine macrophage cell line by MTT assay. Then, those with cell viability higher than 70 % were tested for their anti‐inflammatory activity at their non‐toxic doses by evaluating the nitrite level of the cell supernatants with the Griess reagent. Compounds 5 b, 5 d, 5 e, and 5 g demonstrated significant inhibition of nitrite production by 49 %, 59 %, 63 % respectively at 100 μM (p<0.05), whereas 56 % inhibition was seen with 50 μM of 5 g. According to the inhibition of PGE2, compound 5 b showed the most notable effect compared to control. All tested compounds, particularly 5 b, 5 d, 5 e and 5 f reduced the PGE2 level and showed potential analgesic activity. Seven heterocycles 5 a–g showed moderate to significant anti‐inflammatory and analgesic activities. Molecular docking predicts modest or no inhibition of 5 a–i with COX‐1. Instead, the modelling results also show that these molecules can effectively bind to the enzymes COX‐2 and mPGES‐2. However, the simulation distinguished the key role of the 2‐OH group in stabilizing the inhibitor‐target complex only in the case of binding to COX‐2.
Bio‐Extract Mediated Synthesis of Y/Fe2O3 Nanoparticles Using Adenanthera pavonina L. and Their Photocatalytic and Antibacterial Activities
Authors: Divya T. , Suvaitha S Prashanna , Kalicharan A. Alvin , Niveditha S. , Venkatachalam K. 
Published: September 2024

AbstractThe present study uses Adenanthera pavonina L. plant extract to synthesize Y/Fe2O3 nanoparticles in a sustainable and efficient manner. Several physicochemical investigations were performed on the synthesized Y/Fe2O3 to evaluate its structure and morphological characteristics. The high crystallinity of Fe2O3 and decreased crystal size of Y/Fe2O3 were revealed by the XRD study. The formulated Y/Fe2O3 was spherical in shape. Y/Fe2O3 has shown potential photocatalytic activity in the degradation of congo red and brilliant green dyes in the presence of visible light. Degradation efficiency is higher than 90% for both dyes. In addition, the antibacterial activity of Y/Fe2O3 was measured against pathogenic strains of Bacillus subtilis, Escherichia coli, Klebsiella pneumoniae, Micrococcus luteus, Proteus mirabilis, Pseudomonas putida, Shigella dysenteriae, and Staphylococcus aureus. Y/Fe2O3 showed promising antibacterial activity against all microorganisms. Micrococcus luteus showed a higher zone of inhibition (equal to 35 mm in diameter) than other microorganisms using Y/Fe2O3. Thus, it is established that the green synthesized Y/Fe2O3 nanoparticles are active catalysts for the photocatalytic degradation of hazardous dyes and have antibacterial properties against different bacterial stains.
Electrochemical and Digital Simulation Analyses of Two‐Proton‐Coupled Electron Transfer Between Superoxide and Hydroquinone: Mechanistic Insights and Kinetic Parameters
Authors: Nakayama Tatsushi 
Published: September 2024

AbstractElectrochemical reduction of dioxygen (O2) in the presence of benzene‐1,4‐diol (hydroquinone) in N,N‐dimethylformamide (DMF) was examined using cyclic voltammetry and digital simulation techniques. The presence of hydroquinone modified the quasi‐reversible cyclic voltammograms (CV) of O2, resulting in formation of a superoxide radical anion (O2•−), which was scavenged by hydroquinone to form quinone radical anion and hydroperoxide. This reaction proceeded via a two‐proton‐coupled electron transfer (2PCET) mechanism with superior reaction kinetics. Digital simulations of the CVs elucidated the details of the 2PCET process, which involved heterogeneous electrochemical reactions and homogeneous solution reactions between the electrogenerated O2•− and hydroquinone. The thermodynamic and kinetic parameters of 2PCET were obtained from simulation analyses, which included three elementary steps: (i) formation of the prereactive complex from the free reactants, (ii) intracomplex 2PCET forming the product complex via a transition state, and (iii) dissociation of the product complex yielding free products. These parameters provide essential information for the development of artificial electron‐transfer catalysts and electron transfer carriers using hydroquinone derivatives.
Discovery of a Uracil‐Derived Small Organic Ligand with Cytotoxic Effect on Human PC‐3 Cell Lines via Apoptosis
Authors: Poslu Ayşe Halıç , Balaban Rümeysa , Nalbantsoy Ayşe , Ertik Onur , Çeçener Gülşah , Koz Ömer , Koz Gamze 
Published: September 2024

AbstractA series of novel 6‐amino‐5‐salicylidene uracils (1–19) were efficiently synthesized from the condensation reaction of 5,6‐diamino‐1,3‐dimethyluracil with substituted salicylaldehydes. The structural characterization of the compounds was performed with spectroscopic methods and elemental analysis. All compounds were evaluated for their in vitro cytotoxic activity against PC‐3 (human prostate adenocarcinoma), A549 (human alveolar adenocarcinoma) and SHSY‐5Y (human neuroblastoma) cancer cell lines. 3,5‐di‐tert‐Butylsalicylaldehyde derived salicylideneuracil (6ASU‐8) showed promising cytotoxic activity against PC‐3 cells with an IC50 value of 1.53±1.01 μM, compared to doxorubicin, which had an IC50 value of 3.77±1.34 μM. 6ASU‐8 induced cell cycle arrest at the G2/M phase and promoted apoptosis in PC‐3 cells (p<0.05*). Molecular docking results supported the experimental data, indicating that 6ASU‐8 is more effective than doxorubicin. Additionally, in silico ADME analysis revealed that 6ASU‐8 possesses acceptable predictive physicochemical properties.
Deterministic Fabrication of Liquid Metal Nanopatterns for Nanophotonics Applications
Authors: Khan Md Abdul Kaium , Zhao Yaoli , Datta Shreyan , Paul Puspita , Vasini Shoaib , Thundat Thomas , Liu Peter Q. 
Published: September 2024

AbstractGallium‐based liquid metals (LMs) are widely used for stretchable and reconfigurable electronics thanks to their fluidic nature and excellent conductivity. These LMs possess attractive optical properties for photonics applications as well. However, due to the high surface tension of the LMs, it is challenging to form LM nanostructures with arbitrary shapes using conventional nanofabrication techniques. As a result, LM‐based nanophotonics has not been extensively explored. Here, a simple yet effective technique is demonstrated to deterministically fabricate LM nanopatterns with high yield over a large area. This technique demonstrates for the first time the capability to fabricate LM nanophotonic structures of various precisely defined shapes and sizes using two different LMs, that is, liquid gallium and liquid eutectic gallium–indium alloy. High‐density arrays of LM nanopatterns with critical feature sizes down to ≈100 nm and inter‐pattern spacings down to ≈100 nm are achieved, corresponding to the highest resolution of any LM fabrication technique developed to date. Additionally, the LM nanopatterns demonstrate excellent long‐term stability under ambient conditions. This work paves the way toward further development of a wide range of LM nanophotonics technologies and applications.
Doped‐Sn Enhanced the Performance of BiOCl Nanosheet on Electrocatalytic Synthesis of Hydrogen Peroxide
Authors: Zhang Shijie , Wang Yabing , Jiang Chenghang , Li Yuanan , Bao Zhikang , Zhong Haochong , Fang Wenjuan , Wang Jianguo 
Published: September 2024

AbstractThe hydrogen peroxide (H2O2) produced through electrochemical two‐electron oxygen reduction reaction (2e− ORR) is a promising green synthesis method and served as potential strategy to replace the energy‐intensive anthraquinone process. Nevertheless, the design of low‐cost and efficient electrocatalysts for 2e− ORR remains a formidable challenge. In this study, Sn‐BiOCl nanosheets electrocatalysts are prepared for expediting the 2e− ORR, achieving a high H2O2 selectivity of 92.9%, and the H2O2 yield of 10628 mg L−1 h−1 (0.1 mg cm−2) in a flow‐cell device. The in situ ATR‐SEIRAS results reveal that Sn‐BiOCl enhances the adsorption and activation of *OOH compared to BiOCl, resulting in higher activity and selectivity for 2e− ORR. Furthermore, this study investigates the potential for on‐site production and application of H2O2 using Sn‐BiOCl, which displays a 95% degradation removal of dyes (RhB, MB, and MO) within 20 min. This work not only have an insight into the critical roles of Bi and Sn atoms in enhancing the catalytic performance but also provides a thought to design efficient catalysts for production H2O2 via electrochemical 2e− ORR.
Organic Nano‐Junctions: Linking Nanomorphology and Charge Transport in Organic Semiconductor Nanoparticles for Organic Photovoltaic Devices
Authors: Laval Hugo , Tian Yue , Lafranconi Virginia , Barr Matthew , Dastoor Paul , Marcus Matthew M. , Wantz Guillaume , Holmes Natalie P. , Hirakawa Kazuhiko , Chambon Sylvain 
Published: September 2024

AbstractIn this study, innovative nanoscale devices are developed to investigate the charge transport in organic semiconductor nanoparticles. Using different steps of lithography techniques and dielectrophoresis, planar organic nano‐junctions are fabricated from which hole mobilities are extracted in a space charge‐limited current regime. Subsequently, these devices are used to investigate the impact of the composition and morphology of organic semiconductor nanoparticles on the charge mobilities. Pure donor nanoparticles and composite donor:acceptor nanoparticles with different donor compositions in their shell are inserted in the nanogap electrode to form the nano‐junctions. The results highlight that the hole mobilities in the composite nanoparticles decrease by two‐fold compared to pure donor nanoparticles. However, no significant change between the two kinds of composite nanoparticle morphologies is observed, indicating that conduction pathways for the holes are as efficient for donor proportion in the shell from 40% to 60%. Organic photovoltaic (OPV) devices are fabricated from water‐based colloidal inks containing the two composite nanoparticles (P3HT:eh‐IDTBR and P3HT:o‐IDTBR) and no significant change in the performances is observed in accordance with the mobility results. Through this study, the performance of OPV devices have been succesfully correlated to the transport properties of nanoparticles having different morphology via innovative nanoscale devices.
Hydrogen Boride Sheets and Copper Nanoparticle Composites as a Visible‐Light‐Sensitive Hydrogen Release System
Authors: Mauliana Andi , Yamaguchi Akira , Kondo Takahiro , Miyauchi Masahiro 
Published: September 2024

AbstractHydrogen boride (HB) sheet is a new class of 2D materials comprising hydrogen and boron, synthesized through ion‐exchange and exfoliation techniques. HB sheets can release hydrogen (H2) under light irradiation and is predicted to be a promising H2 storage material. However, its application is limited to the UV region. One approach to enable a visible‐light‐driven system is the utilization of plasmonic metallic nanoparticles. The present study reports H2 release from copper (Cu) nanoparticle‐modified HB sheet (HB/Cu) under visible‐light irradiation. Copper nanoparticles possess unique and strong plasmonic responses in the visible‐light range, making them ideal light absorbers in this system. HB/Cu nanocomposites are synthesized using a simple mixture of copper acetate and HB sheets in acetonitrile, where HB sheets reduced copper ions to metal copper nanoparticles. The photoirradiation results shows that HB/Cu nanocomposites released more H2 than the bare HB sheets under visible‐light irradiation. This is probably due to the plasmonic photothermal effect of copper metal, which enhances H2 generation from the HB sheets. This material offers a viable and cost‐effective approach for developing visible‐light‐sensitive systems.
Highly Mesoporous Zr‐Based MOF‐Fabric Composites: A Benign Approach for Expeditious Degradation of Chemical Warfare Agents and Simulants
Authors: Abdelmigeed Mai O. , Mahle John J. , Peterson Gregory W. , Parsons Gregory N. 
Published: September 2024

AbstractRecent research has demonstrated the degradation of organophosphonates through hydrolysis using microporous UiO–66–NH2‐fabric composites. Yet, challenges remain due to the limitations of organophosphonates accessing active sites in large, engineered granules. To address this, an innovative approach to integrate mesoporous UiO–66–NH2 onto various fabrics is provided, thereby overcoming previous mass transfer limitations. Mesoporosity in the UiO–66–NH2‐fabric is attributed to the amphoteric cocamidopropylbetaine (CAPB) surfactant which templates the mesochannel construction. Unexpectedly, because the synthesis is aqueous, benign, low temperature (60°C), and avoids strong acids and toxic solvents, it is compatible with fragile supports such as untreated cotton. The UiO–66–NH2‐fabric composite formed using treated polypropylene (PP) attains a BET specific surface area of 360 m2 g−1comp. Remarkably, the mesoporous UiO–66–NH2‐composites exhibit a pore volume as large as 0.2 cm3 g−1comp, 33% in the mesoporous range, which is higher than other previous reports. Practically, the mesoporous UiO–66–NH2‐treated PP composite enhances the rate of methyl paraoxon (DMNP) degradation, showing a t1/2 value that is 15 times faster than microporous UiO–66–NH2 composites measured under the same conditions. Similar trends are observed in the degradation of actual nerve agents. These composites hold significant potential across diverse applications, including filtration, protection, and catalysis.