bluuebunny/crossref_metadata_2025_split huggingface dataset:
Integrative modeling of guanylate binding protein dimers
Authors: Schumann Wibke , Loschwitz Jennifer , Reiners Jens , Degrandi Daniel , Legewie Larissa , Stühler Kai , Pfeffer Klaus , Poschmann Gereon , Smits Sander H. J. , Strodel Birgit 
Published: November 2023

AbstractGuanylate‐binding proteins (GBPs) are essential interferon‐γ‐activated large GTPases that play a crucial role in host defense against intracellular bacteria and parasites. While their protective functions rely on protein polymerization, our understanding of the structural intricacies of these multimerized states remains limited. To bridge this knowledge gap, we present dimer models for human GBP1 (hGBP1) and murine GBP2 and 7 (mGBP2 and mGBP7) using an integrative approach, incorporating the crystal structure of hGBP1's GTPase domain dimer, crosslinking mass spectrometry, small‐angle X‐ray scattering, protein–protein docking, and molecular dynamics simulations. Our investigation begins by comparing the protein dynamics of hGBP1, mGBP2, and mGBP7. We observe that the M/E domain in all three proteins exhibits significant mobility and hinge motion, with mGBP7 displaying a slightly less pronounced motion but greater flexibility in its GTPase domain. These dynamic distinctions can be attributed to variations in the sequences of mGBP7 and hGBP1/mGBP2, resulting in different dimerization modes. Unlike hGBP1 and its close ortholog mGBP2, which exclusively dimerize through their GTPase domains, we find that mGBP7 exhibits three equally probable alternative dimer structures. The GTPase domain of mGBP7 is only partially involved in its dimerization, primarily due to an accumulation of negative charge, allowing mGBP7 to dimerize independently of GTP. Instead, mGBP7 exhibits a strong tendency to dimerize in an antiparallel arrangement across its stalks. The results of this work go beyond the sequence–structure–function relationship, as the sequence differences in mGBP7 and mGBP2/hGBP1 do not lead to different structures, but to different protein dynamics and dimerization. The distinct GBP dimer structures are expected to encode specific functions crucial for disrupting pathogen membranes.
The 29th Annual Prostate Cancer Foundation Scientific Retreat Report
Authors: Miyahira Andrea K. , Soule Howard R. 
Published: November 2023

AbstractBackgroundThe 29th Annual Prostate Cancer Foundation (PCF) Scientific Retreat was held from October 27 to 29, 2022, at the Omni La Costa Resort in Carlsbad, CA. This was the first‐ever hybrid PCF Retreat.MethodsThe Annual PCF Scientific Retreat is a prominent international scientific gathering centered on groundbreaking, unpublished, and influential studies in basic, translational, and clinical prostate cancer research. It also covers research from related fields with a strong potential for influencing prostate cancer research and patient care.ResultsKey areas of research that were focused on at the 2022 PCF Retreat included: (i) the contributions of molecular and genomic factors to prostate cancer disparities; (ii) novel clinical trial updates; (iii) lessons from primary prostate cancer; (iv) lessons from single‐cell studies; (v) genetic, epigenetic, epitranscriptomic and posttranslational mechanisms and clinical heterogeneity in prostate cancer; (vi) biology of neuroendocrine and lineage‐plastic prostate cancer; (vii) next generation prostate cancer theranostics and combination therapies; (viii) the biology and therapeutic potential of targeting phosphoinositide 3‐kinases pathways; (ix) combining immunomodulatory treatments for prostate cancer; (x) novel gamma delta (γδ) T‐cell therapy platforms for oncology; and (xi) lessons from other cancers.ConclusionsThis article provides a summary of the presentations from the 2022 PCF Scientific Retreat. By disseminating this knowledge, we hope to enhance our understanding of the present research landscape and guide future strides in both prostate cancer research and patient care.
Discovery of insecticide resistance in field‐collected populations of the aphid pest, Acyrthosiphon kondoi Shinji
Authors: Chirgwin Evatt , Thia Joshua A , Copping Katrina , Umina Paul A 
Published: November 2023

AbstractBACKGROUNDThe bluegreen aphid (Acyrthosiphon kondoi) is a worldwide pest of alfalfa, pulses, and other legume crops. An overreliance on insecticides to control A. kondoi has potentially placed populations under selection pressure favouring resistant phenotypes, but to date, there have been no documented cases of insecticide resistance. Recently, Australian growers began reporting that conventional insecticides were failing to adequately control A. kondoi populations, prompting this laboratory‐based investigation into whether these populations have evolved resistance.RESULTSWe discovered four A. kondoi populations with moderate resistance (10–40‐fold) to three different insecticide groups: organophosphates, carbamates and pyrethroids. However, A. kondoi populations showed no resistance to the butenolide, flupyradifurone. We were unable to identify general metabolic mechanisms using synergist assays (cytochromes P450, glutathione S‐transferases, or esterases), indicating that further detailed molecular investigations to characterise the putative resistance mechanism are needed.CONCLUSIONInsecticide‐resistant A. kondoi present an emerging challenge to Australian agriculture. Growers require new tools and updated strategies, including access to newer chemistries, to alleviate their reliance on the few insecticides currently registered against A. kondoi. The implications of insecticide resistant A. kondoi for future management, the potential mechanisms of resistance, and future research priorities are discussed. © 2023 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Back pressure generated by downwash and crosswind on spatial atomization characteristics during UAV spraying: CFD analysis and verification
Authors: Feng Han , Xu Pingfan , Yang Shenghui , Zheng Yongjun , Li Wenwei , Liu Weihong , Zhao Hangxing , Jiang Shijie 
Published: November 2023

BACKGROUNDDuring unmanned aerial vehicles (UAVs) spraying, downwash and crosswind generate back pressure in comprehensive, which changes in spatial atomization characteristics of spraying droplets. However, the process of such atomization characteristics needs to be clarified. This study focuses on the effect of rotor speed and crosswind speed on spatial atomization characteristics. The computational fluid dynamics (CFD) models of the distributions of airflow, back pressure and atomization characteristics were established, and verification was conducted by developing a validation platform.RESULTSThe CFD results indicated that small droplets of 65–130 μm atomized by negative pressure would be coalesced near the nozzle, while large droplets of 390–520 μm atomized by positive pressure would be aggregated further away. Crosswind caused atomization stratification with droplet sizes of approximately 90 μm, 320 μm and 390 μm. When crosswind speed increased from 3 m/s to 6 m/s, the spraying drifted from 0.5 m to 1 m. When rotor speed increased from 2000 RPM to 3000 RPM, droplet distribution was expanded and droplet particle size was more uniform. Verification results demonstrated that the spraying distribution and the droplet size variation were consistent with the CFD.CONCLUSIONSSpatial atomization characteristics were highly correlated with airflow and back pressure. Moreover, as crosswind generated droplet drift and atomization stratification and downwash could improve the uniformity of droplet distribution, spraying performance was superior by enhancing downwash to restrain the adverse effect of crosswind in real applications. © 2023 Society of Chemical Industry.
Application of the model‐informed drug development paradigm to datopotamab deruxtecan dose selection for late‐stage development
Authors: Lu Yasong , Liang Shuang , Hong Ying , Tajima Naoyuki , Patel Kashyap , Li Hanbin , Wada David R. , Greenberg Jon , Petrich Adam , Zebger‐Gong Hong , Shuster Dale , Vaddady Pavan 
Published: November 2023

AbstractTo replace the conventional maximum tolerated dose (MTD) approach, a paradigm for dose optimization and dose selection that relies on model‐informed drug development (MIDD) approaches has been proposed in oncology. Here, we report our application of an MIDD approach during phase I to inform dose selection for the late‐stage development of datopotamab deruxtecan (Dato‐DXd). Dato‐DXd is a TROP2‐directed antibody‐drug conjugate being developed for advanced/metastatic non‐small cell lung cancer (NSCLC) and other tumors. Data on pharmacokinetics (PKs), efficacy, and safety in NSCLC were collected in the TROPION‐PanTumor01 phase I dose‐expansion and ‐escalation study over a wide dose range of 0.27–10 mg/kg administered every 3 weeks. Population PK and exposure–response analyses were performed iteratively at three data cutoffs to inform dose selection. The 6 mg/kg dose was identified as the optimal dose by the second data cutoff analysis and confirmed by the subsequent third data cutoff analysis. The 6 mg/kg dose was more tolerable (i.e., lower rates of interstitial lung disease, stomatitis, and mucosal inflammation) than the MTD (8 mg/kg) and was more efficacious than 4 mg/kg (simulated mean objective response rate: 23.8% vs. 18.6%; mean hazard ratio of progression‐free survival: 0.74) – a candidate dose studied just below 6 mg/kg. Therefore, the 6 mg/kg dose was judged to afford the optimal benefit–risk balance. This case study demonstrated the utility of an MIDD approach for dose optimization and dose selection.
A comparison of Rosenbrock–Wanner and Crank–Nicolson time integrators for atmospheric modelling
Authors: Lee David 
Published: November 2023

AbstractNonhydrostatic atmospheric models often use semi‐implicit temporal discretisations in order to negate the time‐step limitation of explicitly resolving the fast acoustic and gravity waves. Solving the resulting system to machine precision using Newton's method is considered prohibitively expensive, and so the nonlinear solver is typically truncated to a fixed number of iterations, often using an approximate Jacobian matrix that is reassembled only once per time step. The present article studies the impact of using various third‐order, four stage Rosenbrock–Wanner schemes, where integration weights are chosen to meet specific stability and order conditions, in comparison to a Crank–Nicolson time discretisation, as is done in the UK Met Office's LFRic model. Rosenbrock–Wanner schemes present a promising alternative on account of their ability to preserve their temporal order with only an approximate Jacobian, and may be constructed to be stiffly‐stable, so as to ensure the decay of fast unresolved modes. These schemes are compared for the 2D rotating shallow‐water equations and the 3D compressible Euler equations at both planetary and nonhydrostatic scales and are shown to exhibit improved results in terms of their energetic profiles and stability. Results in terms of computational performance are mixed, with the Crank–Nicolson method allowing for longer time steps and faster time to solution for the baroclinic instability test case at planetary scales, and the Rosenbrock–Wanner methods allowing for longer time steps and faster time to solution for a rising bubble test case at nonhydrostatic scales.
The inner life of the Atlantic Intertropical Convergence Zone
Authors: Windmiller Julia M. , Stevens Bjorn 
Published: November 2023

AbstractThe Intertropical Convergence Zone (ITCZ) is a central component of the atmospheric general circulation, but remarkably little is known about the dynamical and thermodynamical structure of the convergence zone itself. This is true even for the structure of the low‐level convergence that gives the ITCZ its name. Following on from the major international field campaigns in the 1960s and 1970s, we performed extensive atmospheric profiling of the Atlantic ITCZ during a ship‐based measurement campaign aboard the research vessel SONNE in summer 2021. Combining data collected during our north–south crossing of the ITCZ with reanalysis data shows the ITCZ to be a meridionally extended region of intense precipitation, with enhanced surface convergence at its edges rather than in the center. Based on the location of these edges, we construct a composite view of the structure of the Atlantic ITCZ. The ITCZ, far from being simply a region of enhanced deep convection, has a rich inner life, that is, a rich dynamical and thermodynamic structure that changes throughout the course of the year, and has a northern edge that differs systematically from the southern edge.
Paddy field object detection for robotic combine based on real‐time semantic segmentation algorithm
Authors: Zhu Jiajun , Iida Michihisa , Chen Sikai , Cheng Shijing , Suguri Masahiko , Masuda Ryohei 
Published: November 2023

AbstractThe development of robotic combine for rice harvesting has garnered worldwide attention in recent years. The robotic combine is capable of running along a designated path; however, it still requires human operator supervision due to the lack of object detection sensors for safety purposes. To achieve a fully unmanned robotic combine, a real‐time paddy field object detection method is necessary. Typically, all paddy field objects are detected individually using multiple algorithms and sensors, which significantly increases the complexity and cost of the detection process. In this study, the deep learning (DL) based semantic segmentation (SS) method was employed to detect all paddy field objects simultaneously using only an RGB camera. Considering the environment of the paddy field, a new SS model called “The Robotic Combine Network (TRCNet)” was specifically designed for the robotic combine. And four state‐of‐the‐art lightweight convolutional neural networks were applied as the backbones of the TRCNet. To achieve real‐time detection, TensorRT (NVIDIA) was utilized for speeding up the prediction process. All models were trained and evaluated using paddy field images captured during the robotic combine's harvesting process. The results showed that the TRCNet can successfully detect all paddy field objects. The mean intersection over union, and frames per second (FPS) of the best two SS models were 0.823, 47.48, and 0.834, 32.44, respectively. The FPS values were obtained after speed acceleration and tested with an image size of 640 × 480 pixels on an embedded processor (Jetson TX2), enabling real‐time object detection in paddy fields for the robotic combine.
Photoresponsive ion‐pairing assemblies
Authors: Haketa Yohei , Sengupta Rima , Maeda Hiromitsu 
Published: November 2023

AbstractThis review provides an overview of the π‐electronic ion pairs and assemblies that demonstrate photoresponsive behaviors through photoisomerization and photoinduced electron transfer. Various ion pairs arise from the incorporation of ionic substituents to photoisomerizable π‐electronic systems, such as azobenzene and diarylethene moieties, and their association with counterions. Conversely, numerous ion pairs, made up of positively and negatively charged π‐electronic systems serving as electron acceptor and donor units, respectively, are prepared through ion‐pair metathesis. In both scenarios, the design and synthesis of charged π‐electronic systems play a crucial role in ion‐pairing assemblies. Moreover, the structures and properties of these assembled entities are influenced by the inclusion of accompanying counterions. These ion pairs display photoresponsive actions, including phase transitions through photoisomerization and the emergence of excited‐state radical pairs due to photoinduced electron transfer. Notably, π‐stacked ion pairs (π‐sips) composed of charged porphyrins transform into π‐stacked radical pairs (π‐srps) upon photoexcitation. Multiple components, as oppositely charged π‐electronic systems associated by noncovalent interactions, possessing varying electronic states and traits are suitable for switching behaviors in response to external stimuli.
Synthesis, Characterization, and Photophysical Probing Interaction Studies on Azo‐Sulfonamides Acting as Potent Anti‐Tubercular Agents
Authors: Krishnamurthy Chethan , Keshavayya J. , Yesudhasan Chinnaraj , Siva Ayyanar , Lohith T. N. , Sridhar M. A. 
Published: November 2023

AbstractBy utilizing the sulfamethizole component via the diazo‐coupling approach by electrophilic substitution process, an unprecedented series of four mono‐azo sulfonamide molecules were synthesized in good yield. Spectroscopic investigation unambiguously confirmed the structures of the newly synthesized mono‐azo sulfonamide derivatives, including FT‐IR, NMR (1H and 13C), HRMS, Uv‐Vis, and Photoluminescence (PL). In a variety of organic solvents, the 3‐diethylaminophenol coupled azo‐sulfonamide T3 showed a maximum bathochromic shift of λmax in the range 462–479 nm and in the region of 88–142 nm, a derivative of 2‐hydroxy‐1,4‐naphthoquinone T4 coupled azo colourant showed a significant Stokes shift. Conceptual density function theory was also used to build a new family of high energy density energetic mono‐azo sulfonamides. Frontier molecular orbitals (HOMO‐LUMO) and global reactivity descriptors were identified to analyze how molecules interact with one another. Further, the potency of the anti‐tubercular activity of the colorants was examined with the standards such as Isoniazid, Ethambutol, Pyrazinamide, Rifampicin, and Streptomycin. The results indicated that‐ Lawsone pigment (2‐hydroxy‐1,4‐naphthoquinone) incorporated azo molecule T4 displayed the sensitivity at 3.12 μg/mL compared with other the three mono‐azo molecules.
Concise Approach to the Synthesis of First Generation Anthranilic Diamide Insecticide, Chlorantraniliprole
Authors: Saikiran Aita , Banik Swarnayu , Ajay Chidrawar , Deepthi Pulivarthi , Gopalan Balasubramanian , Subba Reddy B. V. 
Published: November 2023

AbstractAn efficient and scalable process has been developed for the synthesis of anthranilic diamide insecticide i. e. chlorantraniliprole. The crucial step in this approach is the TiCl4‐mediated aza‐Fries rearrangement of aryl acetanilide to ortho‐aminoaryl ketone. Another key step is the nucleophilic substitution of tosylate into the corresponding bromide using NaBr in the presence of TBAB. All the steps in this synthesis are carried out effectively on a gram scale with excellent yields.
Development of Highly Efficient Heterogeneous Fe3O4‐Biochar Nanocomposite as Fenton‐like Catalysts for Degradation of Fast Green
Authors: Gogoi Aniruddha , Baithy Mallesham , Navgire Madhukar , Gogoi Nirmali , Borgohain Chandan , Kamal Senapati Kula , Sarmah Jayanta K. , Kim Jongwon , Gogoi Parikshit 
Published: November 2023

AbstractIron oxide and its carbon‐containing biochar have shown efficiencies in Fenton oxidation reactions in recent years. Though magnetic biochar composites have been reported, developing facile, environment‐friendly methods with appropriate activity remains challenging. Removing dye traces from aqueous solutions is a prime concern under water scarcity issues at different levels. We developed a catalyst of biochar with magnetite for dye remediation. Magnetite is homogeneously loaded on biochar surfaces to form Fe3O4‐biochar to efficiently activate H2O2 to achieve hydroxyl radicals. This catalyst degrades Fast green dye efficiently around 89.3 % within 60 min with the optimum reaction conditions of 15 mM Fast Green dye, pH=4, 30 mg of Fe3O4‐biochar and 25 mM of H2O2. The composite shows around 41 % increase in the degradation rate after incorporating the Fe3O4 on biochar. The prepared Fe3O4‐biochar composite can be easily recycled without significant activity loss for five successive degradation reactions. The reported study provided a direction to prepare newer Fenton catalysts from sustainable sources for the degradation of organic dyes in water and overcame individual limitations of Fe3O4 and biochar.
Selective Synthesis of Symmetrical Thiosulfonates via Oxidative Coupling of Thiols Catalyzed by Diorganyl Diselenide
Authors: Silva Calebe H. L. , Soares Jéssica , Peixoto Carlos R. M. , Azeredo Juliano B. , de Souza Bruno S. , Rohers Juliano A. , Godoi Marcelo 
Published: November 2023

AbstractA straightforward methodology for the synthesis of symmetrical thiosulfonates through direct oxidative coupling of thiols is reported. Dibutyl diselenide was suitably applied as a catalyst for the selective conversion of thiols into respective thiosulfonates in good yields. Moreover, mechanistic studies revealed a radical reaction pathway for the preparation of target products.
LiH‐Destabilized Melamine for a Room‐Temperature Ammonia‐Free Hydrogen Evolution Reaction
Authors: Wang Han , Adedeji Bolarin Joshua , Shen Yanmin , Liu Wenju 
Published: November 2023

AbstractThe interaction between protic hydrogen (H+) and hydridic hydrogen (H−) species gives rise to H2 and spawns the establishment of metal‐N−H hydrogen storage material systems. N‐based compounds such as metal amides (M−NH2) have shown viability for protic H generation. In this preliminary research, we adopted a chemical reaction approach using a hydrogen‐enriched quasi‐aromatic tri‐amide “melamine (C3H6N6)” as protic H feedstock and lithium hydride (LiH) as the hydridic H‐based destabilizer aiming at expanding metal and organic substrates and developing new metalorganic hydride materials. The dehydrogenation kinetics and reaction pathways of C3H6N6−xLiH (x=1, 3 or 6) composites on heating and ball‐milling conditions were investigated in detail. The results showed that C3H6N6−LiH consisting of a 1/6 mole ratio can evolve 6.6 wt % H2 (approximately 5.75 equiv. H2) at room temperature through mechanochemical method of ball‐milling. Interestingly, it showed different reaction paths under heating, C3H6N6−6LiH composite could release 2.87 wt % hydrogen under 210 °C and transform into a CN heterocyclic intermediate structure examined by NMR, FTIR, XRD, and Raman characterizations.
Design, Synthesis, Biological Evaluation, and Molecular Docking Studies of 4‐Nitrobenzohydrazide Derivatives as Potential Anticancer Agents
Authors: Sajjan Vinodkumar P. , Gurubasavaraj Prabhuodeyara M. , Patil Dhanashree , Kumbar Vijaykumar 
Published: November 2023

AbstractA series of new acylhydrazone derivatives were synthesized from the condensation of different substituted salicylaldehydes with 4‐nitrobenzohydrazide at a molar ratio of 1 : 1 in a one‐step reaction. These compounds have been characterized by spectroscopic techniques such as FT‐IR, NMR, ESI‐MS and CHN analysis. All compounds were examined for anticancer activity in three cancer cell lines viz. melanoma (A375), colon (HT‐29) and lung (A549). Compound 3 exhibits good cytotoxicity activity with an IC50 value of 0.38±0.08 μM against A375 and compound 2 exhibits better cytotoxicity 1.34±0.02 μM and 1.48±0.04 μM against HT‐29 and A549, respectively. Similarly, other compounds have also shown significant cytotoxicity activity against three cell lines. The cytocompatibility assay on the normal mouse fibroblast cell line (L929) and the hemolysis assay on human red blood cells were used to confirm the nontoxic activity. DAPI(4′,6‐diamidino‐2‐phenyliindole) staining experiments demonstrated that compounds induced apoptosis in the A375 cell line. Further, in silico molecular docking was performed against three various targets. In silico studies demonstrated that compounds 1(ΔGb=−9.3 kcal/mol), 2 (ΔGb=−8.8 kcal/mol), and compound 3(ΔGb=−9.0 kcal/mol) have a good binding energy score with an active pocket of protein inhibitor kinases. The outcomes of the current study showed that these compounds have anticancer action and might be used to create more potent drugs to treat melanoma, colon, and lung cancers.