bluuebunny/crossref_metadata_2025_split huggingface dataset:
A cascade of sulfur transferases delivers sulfur to the sulfur‐oxidizing heterodisulfide reductase‐like complex
Authors: Tanabe Tomohisa Sebastian , Bach Elena , D'Ermo Giulia , Mohr Marc Gregor , Hager Natalie , Pfeiffer Niklas , Guiral Marianne , Dahl Christiane 
Published: May 2024

AbstractA heterodisulfide reductase‐like complex (sHdr) and novel lipoate‐binding proteins (LbpAs) are central players of a wide‐spread pathway of dissimilatory sulfur oxidation. Bioinformatic analysis demonstrate that the cytoplasmic sHdr–LbpA systems are always accompanied by sets of sulfur transferases (DsrE proteins, TusA, and rhodaneses). The exact composition of these sets may vary depending on the organism and sHdr system type. To enable generalizations, we studied model sulfur oxidizers from distant bacterial phyla, that is, Aquificota and Pseudomonadota. DsrE3C of the chemoorganotrophic Alphaproteobacterium Hyphomicrobium denitrificans and DsrE3B from the Gammaproteobacteria Thioalkalivibrio sp. K90mix, an obligate chemolithotroph, and Thiorhodospira sibirica, an obligate photolithotroph, are homotrimers that donate sulfur to TusA. Additionally, the hyphomicrobial rhodanese‐like protein Rhd442 exchanges sulfur with both TusA and DsrE3C. The latter is essential for sulfur oxidation in Hm. denitrificans. TusA from Aquifex aeolicus (AqTusA) interacts physiologically with AqDsrE, AqLbpA, and AqsHdr proteins. This is particularly significant as it establishes a direct link between sulfur transferases and the sHdr–LbpA complex that oxidizes sulfane sulfur to sulfite. In vivo, it is unlikely that there is a strict unidirectional transfer between the sulfur‐binding enzymes studied. Rather, the sulfur transferases form a network, each with a pool of bound sulfur. Sulfur flux can then be shifted in one direction or the other depending on metabolic requirements. A single pair of sulfur‐binding proteins with a preferred transfer direction, such as a DsrE3‐type protein towards TusA, may be sufficient to push sulfur into the sink where it is further metabolized or needed.
Quantitative systems pharmacology modeling of tumor heterogeneity in response to BH3‐mimetics using virtual tumors calibrated with cell viability assays
Authors: Derippe Thibaud , Fouliard Sylvain , Decleves Xavier , Mager Donald E. 
Published: May 2024

AbstractBoth primary and acquired resistance mechanisms that involve intra‐tumoral cell heterogeneity limit the use of BH3‐mimetics to trigger tumor cell apoptosis. This article proposes a new quantitative systems pharmacology (QSP)‐based methodology in which cell viability assays are used to calibrate virtual tumors (VTs) made of virtual cells whose fate is determined by simulations from an apoptosis QSP model. VTs representing SU‐DHL‐4 and KARPAS‐422 cell lines were calibrated using in vitro data involving venetoclax (anti‐BCL2), A‐1155463 (anti‐BCLXL), and/or A‐1210477 (anti‐MCL1). The calibrated VTs provide insights into the combination of several BH3‐mimetics, such as the distinction between cells eliminated by at least one of the drugs (monotherapies) from the cells eliminated by a pharmacological combination only. Calibrated VTs can also be used as initial conditions in an agent‐based model (ABM) framework, and a minimal ABM was developed to bridge in vitro SU‐DHL‐4 cell viability results to tumor growth inhibition experiments in mice.
Diosmetin as a promising natural therapeutic agent: In vivo, in vitro mechanisms, and clinical studies
Authors: Sun Zihao , Liu Kai , Liang Chuipeng , Wen Lin , Wu Jijiao , Liu Xiaolian , Li Xiaofang 
Published: May 2024

AbstractDiosmetin, a natural occurring flavonoid, is primarily found in citrus fruits, beans, and other plants. Diosmetin demonstrates a variety of pharmacological activities, including anticancer, antioxidant, anti‐inflammatory, antibacterial, metabolic regulation, cardiovascular function improvement, estrogenic effects, and others. The process of literature search was done using PubMed, Web of Science and ClinicalTrials databases with search terms containing Diosmetin, content, anticancer, anti‐inflammatory, antioxidant, pharmacological activity, pharmacokinetics, in vivo, and in vitro. The aim of this review is to summarize the in vivo, in vitro and clinical studies of Diosmetin over the last decade, focusing on studies related to its anticancer, anti‐inflammatory, and antioxidant activities. It is found that DIO has significant therapeutic effects on skin and cardiovascular system diseases, and its research in pharmacokinetics and toxicology is summarized. It provides the latest information for researchers and points out the limitations of current research and areas that should be strengthened in future research, so as to facilitate the relevant scientific research and clinical application of DIO.
Gas‐phase ion mobility of protonated aldehydes in helium measured using a selected ion flow‐drift tube
Authors: Gnioua Maroua Omezzine , Španěl Patrik , Spesyvyi Anatolii 
Published: May 2024

RationaleIn soft chemical ionization mass spectrometry, analyte ions are produced via ion–molecule reactions in the reactor. When an electric field E is imposed, the ion drift velocity vd determines the reaction time and the effective ion temperature. Agreement between experimental ion mobilities and theoretical predictions confirms the accuracy of the ion residence time measurement procedure.MethodsA selected ion flow‐drift tube (SIFDT), an instrument with a chemical ionization source, was used to produce protonated aldehydes and selectively inject them into the resistive glass drift tube filled with He. Arrival‐time distributions of ions were obtained using the Hadamard modulation. Reduced ion mobilities were then obtained at a pressure of 2 hPa in the E/N range of 5–15 Td. Theoretical ion mobility values were calculated using two methods: hard‐sphere approximation and trajectory modelling.ResultsThe measured mobilities of three saturated and three unsaturated protonated aldehydes do not show substantial variation across the studied E/N range. Effective temperatures calculated using the Wannier formula from measured gas temperatures ranged from 300 to 315 K. Experimentally obtained values of the near‐zero‐ E/N‐reduced ion mobilities agree with both methods of calculations typically within ±3% standard deviation (maximum ±5%).ConclusionsThe experimental SIFDT values of reduced mobilities in He of protonated aldehyde molecules generated from a chemical ionization source are in close agreement with two different theoretical methods based on the density functional theory calculations of ion geometries and partial atomic charges. Besides its fundamental importance, the ion mobility results validate the correct operation of the drift tube reactor and the ion residence time measurement procedure. Diffusion losses can also be determined from these results.
Adaptive control for nonlinear systems with unknown actuator dynamics based on a novel extended Nussbaum function
Authors: Ma Xinyang , Wang Chenliang , Liu Jinkun 
Published: May 2024

AbstractIn this article, we introduced a novel definition for a class of extended Nussbaum functions that have looser requirements than the traditional Nussbaum function. The extended Nussbaum function achieves comparable performance to the traditional Nussbaum function while addressing the challenges of unknown control directions and time‐varying actuator faults. We then provide a specific example function based on the extended Nussbaum function definition. Unlike the traditional Nussbaum function, which oscillates with fixed frequency and constantly increasing amplitude, this example function constrains the amplitude and oscillates with decreasing frequency. Consequently, its amplitude and derivative remain bounded. The oscillation of the system caused by the too large amplitude of the traditional Nussbaum function can be avoided. Furthermore, this example function is constructed using portions of elliptic curve. As a result, it is continuous and differentiable, in contrast to the normal decreasing‐frequency Nussbaum function using trigonometric function, which is only continuous. The overall closed‐loop system's global stability and asymptotic convergence of system states are successfully achieved. Simulation results demonstrate the effectiveness of the proposed function.
A facile treatment of graphite as a reinforcement for Al‐based nanostructured composite
Authors: Bakhshizade Elham , Shokuhfar Ali , Zolriasatein Ashkan , Khodaei Mehdi 
Published: May 2024

Aluminum‐graphite composites find extensive applications in diverse industries, including automotive and aerospace sectors. However, the fabrication of these composites faces a significant challenge due to poor wettability and weak interfacial bonding between graphite and aluminum. This work aims to modify the graphite particles to improve the characteristics of aluminum. In this study, treated graphite (TG) was synthesized using a facile method for the first time. Graphite (G) was mixed with acetone and stirred with a mechanical stirrer at 2000 rpm for 1 h, followed by drying in an electric oven at 80°C for 1 h. Mechanical milling and subsequent hot pressing were employed to manufacture composites with 1, 3, and 5 wt.% of G and TG. The results demonstrated that the addition of G and TG up to 5 wt.% substantially improved the wear rate and coefficient of friction (COF). However, it also resulted in a deterioration of the mechanical properties of aluminum. The TG‐reinforced composites exhibited enhanced mechanical and tribological properties owing to the stronger bonds formed between carbon and aluminum atoms. Notably, the composite with 5‐wt.% G and TG exhibited an 80% and 58% lower COF compared with unreinforced aluminum. Composites containing 1‐wt.% G and TG showed an 11% and 1% reduction in yield strength, respectively. Consequently, the investigated graphite treatment proves to be an effective method for modifying the interfacial bonding and enhancing the comprehensive properties of aluminum. This treatment offers a simple and cost‐effective approach to improve the tribological and mechanical characteristics of aluminum matrix composites.
Short Multi‐Walled Carbon Nanotubes Loaded Sulfur Nanoparticles for High Performance Lithium‐Sulfur Batteries
Authors: Zeng Shuaibo , Zheng Haorong , Liang Xinghua , Peng Jing , Chen Ye , Pan Xiyuan , Tang Junxiong , Zeng Xiangkun , Xu Wei 
Published: May 2024

AbstractLithium‐sulfur (Li−S) batteries have been regarded as a promising candidate for next‐generation high‐performance energy storage devices because of their advantages in high energy density. However, practical uses of Li−S batteries have been hindered by their poor rate performances and dissatisfactory capacity decay during cycling. In this work, we demonstrate carbon based coating material combined with short multi‐walled carbon nanotubes (S‐CNTs) to form coating cathode (S‐CNTs@S) in the Li−S battery system. The S‐CNTs@S cathode not only facilitates fast diffusion of electrons, but also efficiently inhibits diffusion of poly‐sulfide components. Importantly, the inter‐shell space of S‐CNTs is conducive to the diffusion of electrolyte, which improves the migration efficiency of lithium‐ions, then improves the rated performances of the Li−S battery. Thus, the excellent cycle stability and Coulombic efficiency with high sulfur loading (3 mg cm−2) were demonstrated in durable Li−S coin cell.
Designing JAK2 Inhibitors Beyond Myeloproliferative Neoplasms ‐ Theoretical and Experimental Analysis for Solid Cancers
Authors: Achutha A. S. , Krishna S. , Pushpa V. L. , Harshini D. , Aiswarya U. S. , Nagarajan S. , Anto Ruby John , Vinod B. S. , Prakash Praveen , Manoj S. V. , Manoj K. B. , Sarithamol S. , Surendran Suchitra , Divya V. 
Published: May 2024

AbstractSomatic mutations in JAK2 have been reported to cause myeloproliferative neoplasms, autoimmune disorders, rheumatoid arthritis, and inflammation. JAK2 protein with PDB id 3FUP was selected for docking analysis via cross‐docking. Molecular docking of JAK2 with ATP and crystal ligand revealed their binding affinities and interactions. 3D QSAR models with R2=0.997 and Q2=0.984 having high stability and predictivity were generated. The biological activity of the hit compound obtained from virtual screening, LAS 26879206, was predicted to be 4.21 using the 3D QSAR model. Modification of LAS 26879206 utilizing 3D QSAR contours for modulating its JAK2 inhibitory potential yielded two novel inhibitors with a 2‐aminopyrimidine core – ACP1 and ACPM1. Molecular docking, molecular dynamics simulations, and ADMET analysis indicated improvements in the efficiency of these compounds compared to the hit compound. Synthesis of these compounds was carried out using a two‐step reaction‐ first Buchwald – Hartwig coupling reaction to yield an intermediate ACB1 which was then coupled with appropriate boronic acids via Suzuki reaction to get ACP1 and ACPM1. The effects of these designed compounds as anticancer agents were analyzed in hCT‐116 (human colorectal carcinoma), HeLa (cervical carcinoma), A549 (human lung adenocarcinoma), and A375 (human melanoma) cell lines. ACPM1 was found to be active in all the cell lines with a pIC50 of 5 which was in concordance with the in silico studies. Western blot analysis validated the JAK2 inhibitory property of ACPM1 which can be further ensured by in vivo studies.
The Discovery of Benzylidene‐Indenone as Selective Butyrylcholinesterase Inhibitor with Choline Acetyltransferase Gene and Neurite Promoting Abilities
Authors: Ooi Luyi , San Tang Kim , Tan Joash Ban Lee , Yoon Yeong Keng 
Published: May 2024

AbstractAlzheimer's disease (AD) is a multifactorial and progressive neurodegenerative disease, associated with aging. A total of forty benzylidene‐indenone derivatives were synthesized in search of multi‐target‐directed ligands (MTDL) against AD. Compound 9 was found as the most promising MTDL in this study. It was demonstrated to selectively inhibit human butyrylcholinesterase, increase the gene expression of choline acetyltransferase (CHAT), and promote neurite outgrowth in SH‐SY5Y cells. The compound was also predicted to be able to permeate across the lipid‐infused bilayer, indicating its ability to cross the blood‐brain barrier. The abovementioned findings show compound 9 and its analogs warrant further exploration as potential MTDL anti‐AD agents.
Nickel‐Catalyzed Efficient Transfer Hydrogenation of Ketones
Authors: Ma Song , Wang Xiupeng , Cao Jianfeng , Chen Haiqiang , Lu Yao , Wang Rongzhou 
Published: May 2024

AbstractAn efficient and versatile synthesis of alcohols via transfer hydrogenation from ketones with isopropanol, utilizing [Ni(6,6′‐(OH)2‐2,2′‐bpy)][Br2] under alkaline conditions, has been documented. It was noteworthy that many readily reducible or labile functional groups such as nitro, cyano, and halide, within the same molecular framework, did not undergo any change under the standard reaction conditions. Furthermore, the gram scale transfer hydrogenation reaction was successfully carried out with good yield using a common route with only a single purification by column chromatography.
Synthesis, Binding and Docking Studies of Indole‐1,3,4‐Thiadiazole Derivatives As Potent Α‐Amylase and Lox Inhibitors
Authors: Doddagaddavalli Manasa A. , Katrahalli Umesha , Joshi Shrinivas D. , Seetharamappa J. 
Published: May 2024

AbstractSeries of indole‐1,3,4‐thiadiazole compounds (IT 1–7) were synthesized and characterized by FT‐IR, 1H NMR, 13C NMR and ESI‐MS spectral data. Further, the compounds (IT 1–7) were screened for antidiabetic, antioxidant and anti‐inflammatory activities. Most of these compounds exhibited moderate to good antidiabetic, antioxidant and anti‐inflammatory activities against α‐amylase enzyme, ABTS and lipoxygenase enzyme, respectively. Among these, IT‐1 displayed the better activity compared to that of standard drugs. The mechanism of binding of IT‐1, IT‐5 and IT‐6 with a transporter protein, human serum albumin was investigated by fluorescence spectroscopic and circular dichroism studies. These compounds quenched the intrinsic fluorescence intensity of HSA and moderate binding was evident from the values of binding constants which are in the order of 105 M−1. The molecular docking studies of the compounds were performed against human pancreatic alpha‐amylase in complex with montbretin A (PDB ID: 4W93). The studied compounds interacted with amino acid residues (ASP197, GLU240 and TYR151) which were similar to that of the reference drug, acarbose. The ADME properties of designed compounds were studied using SwissADME software. All the compounds obeyed Lipinski's rule of five. All the compounds showed low or non‐toxicity towards different toxicity classes as analyzed using ProTox‐II online tool.
Rational Design of Improved Ru Containing Fe‐Based Metal‐Organic Framework (MOF) Photoanode for Artificial Photosynthesis
Authors: Patel Jully , Bury Gabriel , Pushkar Yulia 
Published: May 2024

AbstractMetal‐Organic Frameworks (MOFs) recently emerged as a new platform for the realization of integrated devices for artificial photosynthesis. However, there remain few demonstrations of rational tuning of such devices for improved performance. Here, a fast molecular water oxidation catalyst working via water nucleophilic attack is integrated into the MOF MIL‐142, wherein Fe3O nodes absorb visible light, leading to charge separation. Materials are characterized by a range of structural and spectroscopic techniques. New, [Ru(tpy)(Qc)(H2O)]+ (tpy = 2,2′:6′,2″‐terpyridine and Qc = 8‐quinolinecarboxylate)‐doped Fe MIL‐142 achieved a high photocurrent (1.6 × 10−3 A·cm−2) in photo‐electrocatalytic water splitting at pH = 1. Unassisted photocatalytic H2 evolution is also reported with Pt as the co‐catalyst (4.8 µmol g−1 min−1). The high activity of this new system enables hydrogen gas capture from an easy‐to‐manufacture, scaled‐up prototype utilizing MOF deposited on FTO glass as a photoanode. These findings provide insights for the development of MOF‐based light‐driven water‐splitting assemblies utilizing a minimal amount of precious metals and Fe‐based photosensitizers.
Chemically Powered Nanomotors with Magnetically Responsive Function for Targeted Delivery of Exosomes
Authors: Zhou Tong , Zhu Kai , Yang Zhaoyan , Qian Ziting , Zong Shenfei , Cui Yiping , Wang Zhuyuan 
Published: May 2024

AbstractJanus structure plays a crucial role in achieving chemically driven nanomotors with exceptional motion performance. However, Janus‐structured chemically driven nanomotors with magnetic responsiveness are commonly fabricated by sputtering metal films. In the study, a self‐assembly technique is employed to asymmetrically modify the surfaces of magnetic silica (SiO2@Fe3O4) nanoparticles with platinum nanoparticles, resulting in the formation of this kind nanomotors. Compared to platinum film, platinum nanoparticles exhibit a larger surface area and a higher catalytic activity. Hence, the nanomotors demonstrate improved diffusion capabilities at a significantly lower concentration (0.05%) of hydrogen peroxide (H2O2). Meanwhile, exosomes have gained attention as a potential tool for the efficient delivery of biological therapeutic drugs due to their biocompatibility. However, the clinical applications of exosomes are limited by their restricted tropism. The previously obtained nanomotors are utilized to deliver exosomes, greatly enhancing its targetability. The drug doxorubicin (DOX) is subsequently encapsulated within exosomes, acting as a representative drug model. Under the conditions of H2O2 concentration at the tumor site, the exosomes exhibited a significantly enhanced rate of entry into the breast cancer cells. The utilization of the nanomotors for exosomes presents a novel approach in the development of hybrid chemically and magnetically responsive nanomotors.
Lab‐on‐Device Synthesis of Hierarchical Macro/Mesoporous WO3 Semiconducting Films for High‐Performance H2S Sensing
Authors: Ren Yuan , Deng Yu , Wang Zhengren , Li Yanyan , Yu Hongxiu , Zou Yidong , Wu Limin , Deng Yonghui 
Published: May 2024

AbstractThe performance consistency of the gas sensor is strongly dependent on the interface binding between the sensitive materials and the electrodes. Traditional powder coating methods can inevitably lead to differences in terms of substrate‐film interface interaction and device performance, affecting the stability and lifetime. Thus, efficient growth of sensitive materials on device substrates is crucial and essential to enhance the sensing performance, especially for stability. Herein, hierarchically ordered macro/mesoporous WO3 films are in situ synthesized on the electrode via a facile soft/hard dual‐template strategy. Orderly arrayed uniform polystyrene (PS) microspheres with tailored size (ca. 1.2 µm) are used as a hard template, and surfactant Pluronic F127 as a soft template can co‐assemble with tungsten precursor into ordered mesostructure in the interstitials of PS colloidal crystal induced by solvent evaporation. Benefiting from its rich porosity and high stability, the macro/mesoporous WO3‐based sensor shows high sensitivity (Rair/Rgas = 307), fast response/recovery speed (5/9 s), and excellent selectivity (SH2S/Smax > 7) toward 50 ppm H2S gas (a biomarker for halitosis). Significantly, the sensors exhibit an extended service life with a negligible change in sensing performance within 60 days. This lab‐on‐device synthesis provides a platform method for constructing stable nanodevices with good consistency and high stability, which are highly desired for developing high‐performance sensors.
Surface‐Enriched Room‐Temperature Liquid Bismuth for Catalytic CO2 Reduction
Authors: Guo Jining , Zhi Xing , Wang Dingqi , Qu Longbing , Zavabeti Ali , Fan Qining , Zhang Yuecheng , Butson Joshua D. , Yang Jianing , Wu Chao , Liu Jefferson Zhe , Hu Guoping , Fan Xiaolei , Li Gang Kevin 
Published: May 2024

AbstractBismuth‐based electrocatalysts are effective for carbon dioxide (CO2) reduction to formate. However, at room temperature, these materials are only available in solid state, which inevitably suffers from surface deactivation, declining current densities, and Faradaic efficiencies. Here, the formation of a liquid bismuth catalyst on the liquid gallium surface at ambient conditions is shown as its exceptional performance in the electrochemical reduction of CO2 (i.e., CO2RR). By doping a trace amount of bismuth (740 ppm atomic) in gallium liquid metal, a surface enrichment of bismuth by over 400 times (30 at%) in liquid state is obtained without atomic aggregation, achieving 98% Faradic efficiency for CO2 conversion to formate over 80 h. Ab initio molecular simulations and density functional theory calculations reveal that bismuth atoms in the liquid state are the most energetically favorable sites for the CO2RR intermediates, superior to solid Bi‐sites, as well as joint GaBi‐sites. This study opens an avenue for fabricating high‐performing liquid‐state metallic catalysts that cannot be reached by elementary metals under electrocatalytic conditions.