bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unveiling Allium sativum Phytocompounds as New Antileptospiral Agents via a Structural‐Based Virtual Screening Approach
Authors: Verma Kanika , Gopikrishnan Mohanraj , Yadav Ankit , Razack Sirajunnisa Abdul , Gunasekaran Karthik , Bharti Praveen Kumar , Doss C George Priya 
Published: October 2024

AbstractLeptospirosis, a disease of zoonotic origin, is transmitted to humans via the Leptospira bacteria, which infected rats and domestic animals carry. This disease is prevalent in certain regions of South India and North‐East India. As per the Leptospirosis Burden Epidemiology Group (WHO), there are approximately 873,000 reported cases and 48,600 deaths annually. Interestingly, we have identified specific targets that are vital to metabolic processes, lipid synthesis, the flagellar motor protein system, and bacterial chemotaxis. By developing new drugs that target these areas, we could significantly mitigate the risks associated with severe Leptospirosis. This study aims to create a new antileptospiral drug using data from the IMPPAT database. We performed virtual screening with Schrodinger, molecular dynamic simulation, and free energy investigation using GROMACS throughout 50 ns. The primary objective was to identify eight potential therapeutic targets in Leptospira for drug development. The screening process successfully identified promising drug candidates for the treatment of Leptospirosis, specifically IMPHY015116, IMPHY004388, IMPHY004619, IMPHY014919, IMPHY007598, and IMPHY001246. These phytochemical compounds exhibit higher binding energy than conventional drug molecules and show stability in dynamic environments. However, additional studies are required to validate their effect on disease progression and pathogenicity through in vitro studies.
Functionalization of Graphene Oxide with Guanidine: Synthesis, Characterization and Catalytic Potential in Aldol and Knoevenagel Condensation Reactions
Authors: Anjali  , Mishra Anupam , Pani Balaram , Awasthi Satish K. 
Published: October 2024

AbstractHerein, we synthesized guanidine functionalized graphene oxide nanocomposites referred to GO‐GN NCs using hummer's method. GO‐GN NCs was characterized using Fourier‐Transform Infrared Spectroscopy, Powder X‐ray Diffraction, Thermogravimetric Analysis, Raman Spectroscopy, Field Emission Scanning Electron Microscopy, Transmission Electron Microscopy, Brunauer‐Emmett‐Teller (BET) surface area analysis to confirm successful formation of GO‐GN NCs catalysts. The catalytic performance for GO‐GN NCs was evaluated for Knoevenagel and Aldol condensation reaction in aqueous medium at ambient condition and result shows that it could be used as a highly efficient, stable, and durable catalyst. In addition, it has another feature such as easy workup procedure, large substrate tolerance, high reaction yield, good recyclability, and environmental friendliness.
Curcumin‐Loaded Co‐Axial Electrospun Chitosan/Polyvinyl Alcohol/Calcium Chloride Nanofibrous Membranes for Wound Healing Enhancement
Authors: Cao‐Luu Ngoc‐Hanh , Luong Huynh‐Vu‐Thanh , Nguyen Tuong‐Vy , Nguyen‐Thi Bich‐Thuyen , Pham Duy Toan , Pham Nhut‐Cuong , Ho Minh‐Hung 
Published: October 2024

AbstractNanofibrous membranes were developed by combining chitosan (CS), polyvinyl alcohol (PVA), and calcium chloride (CC) to incorporate curcumin (CCM) through a co‐axial electro‐spinning method to improve CCM bioavailability. The optimal parameters were PVA/CS ratio of 7:3 v/v, PVA/CCM ratio of 8:2 v/v, CC amount of 0.5 g, fiber collection distance of 15 cm, voltage value of 18 kV, and injection flow of 0.1 mL/h (both core and shell layer). The prepared PVA/CCM@CS/PVA/CC nanofiber showed smooth surfaces and uniform bead‐free morphology with core‐shell structure. The average fiber diameter was 301.55 ± 76.77 nm with a narrow distribution. Using the Korsmeyer‐Peppas kinetic release model, the nanofiber membrane effectively released ∼85% CCM at pH 7.4 over 96 h via Fickian diffusion transport mechanism. In vitro antibacterial tests demonstrated that the membrane was efficient against both Gram‐positive (Staphylococcus aureus) and Gram‐negative (Pseudomonas aeruginosa) bacteria. When compared to free CCM, the membrane improved cell survival due to its nontoxic and cytobiocompatible features. In vivo tests found that the membrane significantly improved healing in incised‐wound rats, reducing inflammation, fibroblast proliferation, and collagen deposition. These findings indicate that the novel PVA/CCM@CS/PVA/CC nanofiber membrane, which has numerous biological functions, could be a promising candidate for wound dressing therapeutic applications.
A DFT Study of Adsorption of Keto Alcohol Oil on a WO3 (001) Surface Modified with Silver Clusters of Specific Size
Authors: Rong Kaidong , Li Xu , Wang Qingji , Li Lin , Fang Yanxiong 
Published: October 2024

AbstractThe essential raw materials, cyclohexanol and cyclohexanone, are derived from the selective catalytic oxidation of cyclohexane. Due to their closely matched boiling points, the efficient separation among the components remains a significant challenge in industrial catalysis. In this work, we employed DFT calculations to explore the adsorption behavior of CyH, CyOH, and Cy═O, on both clean and Ag‐modified ɦ‐WO3 (001) surfaces. The calculation results reveal that Ag4 exhibits the highest stability on the ɦ‐WO3 (001) surface. The organic species adsorbed onto the Agn‐WO3 surfaces through distinct host‐guest interactions: CyH via CH···Ag, CyOH, and Cy═O via HO···Ag and C═O···Ag, respectively. The optimal separation efficacy of CyOH and Cy═O on the Ag2‐WO3 surface results in CyOH as the preferred product, while on the Ag4‐WO3 surface, Cy═O serves as the ultimate outcome. Our theoretical calculations provided in this study offer a valuable theoretical foundation for the separation of the KA oil mixture.
Spectroscopic and Computational Investigations of Azo‐Hydrazone Tautomeric Forms of Diethylamino Phenol‐Based Mono‐azo Molecules and Their In Vitro Biological Evaluations
Authors: Zahara Fiza Noor , Keshavayya J. , Krishnamurthy Chethan , Pasha K. M. Mussuvir , Shekharagouda Pampapathi 
Published: October 2024

AbstractThe present work illustrates the synthesis of some new mono‐azo dyes, which include different amines such as 2‐amino thiazole, 2‐amino‐5‐methyl‐1,3,4‐thiadiazole, and 2‐amino‐5‐methyl thiazole with 3‐diethylamino phenol as a common coupling component. The prepared azo moieties were structurally confirmed by spectroscopic techniques like NMR (1H and 13C), FT‐IR, UV –absorption, and emission properties, and HR‐MS spectrometry. Significant variations in the absorption and emission wavelengths of the azo dyes were shown by the solvatochromic behavior, which also provided an important insight into the formation of azo and hydrazone tautomeric forms. The density functional theory of the dyes was carried out to know the HOMO‐LUMO energy gaps, molecular electrostatic potential, and reduced density gradient. Further, they were screened for their in vitro antibacterial and antioxidant activities, and the results showed that the compounds exhibited excellent potentialities against various strains.
Review on Therapeutic Diversity of Oxazole Scaffold: An Update
Authors: Patel Dharti , Patel Krishi , Patel Swayamprakash , Patel Bhavesh , Patel Ashish 
Published: October 2024

AbstractOxazole, a five‐membered cyclic ring containing oxygen and nitrogen, displays diverse interactions and structural variations, enhancing its potential applications across various domains. Oxazole derivatives exhibit diverse pharmacological activities, including antidiabetic, anticonvulsant, anticancer, phosphodiesterase inhibition, antiprotozoal, and antibacterial effects, making them appealing to medicinal chemists. Their presence in naturally occurring pharmacologically active substances as well as synthetic medicines underscores their therapeutic potential. This review encompasses recent advancements in the biological activities of oxazole derivatives during the period of 2018–2023. The discussed activities include antitumor, central nervous system (CNS) modulation, antidiabetic, anti‐Alzheimer, antibacterial, and enzyme inhibitory effects. The review highlights the mechanisms of action of these compounds in various diseases, the most potent compounds along with their respective IC50/MIC (inhibitory concentration/minimum inhibitory concentration) values, and discusses the models utilized for quantifying their activity. Currently, there are eight FDA‐approved drugs bearing oxazole scaffolds available in the market. Analysis of the literature reveals that the antitumor activity of oxazole derivatives is particularly noteworthy among their various activities. The incorporation of phenyl, methoxyphenyl, or halogen‐substituted phenyl moieties significantly enhances therapeutic activities compared to reference drugs. The substitution flexibility at three positions of oxazole derivatives contributes to their spectrum of pharmacological activities.
Environmentally Benign and Expeditious Access to 4‐Aryl Methylene‐isoxazole‐5(4H)‐Ones Using Magnetically Separable Nanoparticles
Authors: Dhirbassi Anand V. , Tangade Akshay D. , Kauthale Sushama S. , Kótai László , Pasinszki Tibor , Pawar Rajendra P. , Tekale Sunil U. 
Published: October 2024

AbstractAn environmentally benign and expeditious protocol was developed for the one‐pot multicomponent synthesis of 4‐aryl‐3‐methylisoxazol‐5(4H)‐ones by the condensation of aldehyde, hydroxyl amine hydrochloride, and ethyl acetoacetate in 50% aq. ethanol at 50 °C. The reaction was catalyzed by magnetically separable carbon microspheres co‐decorated with nanosized iron sulfide and magnetite nanoparticles in 10 wt% amount. The FeS1‐x‐Fe3O4/C nanocatalyst was prepared from iron(III) sulfate loaded iminodiacetate group functionalized styrene‐divinylbenzene based ion exchanger by pyrolysis reaction performed at 600 °C for 4 h. The use of magnetically separable heterogeneous catalyst, aqueous ethanol, short reaction time (30 min), and nonchromatographic purification methods are the striking features of the developed protocol. The isolated yield of the condensation products varied between 81% and 96%. Furthermore, the protocol exhibits high functional group tolerance and includes the use of noncorrosive, nonhazardous reaction conditions affording the product in excellent yields and short reaction time.
A Novel Catalytic System of [O,O] Bidentate Titanium Complexes and Et2AlCl/Bu2Mg for the Production of Ultra‐High Molecular Weight Polyethylene
Authors: Wen Zhao , Zheng Cui , Wu Changjiang , Chen Jian , Qu Shuzhang , Li Xinwei , Wei Yiming , Li Qian , Wang Wei 
Published: October 2024

AbstractA bidentate ligand, 2,3‐dihydro‐2,2‐dimethyl‐7‐benzofuranol (ddbfOH), is used to synthesize the titanium complexes, ddbfOTi(OiPr)3(1) and (ddbfO)2Ti(OiPr)2(2). Combined with diethylaluminium chloride (Et2AlCl) and di‐n‐butylmagnesium (Bu2Mg), complexes 1 and 2 exhibit super high activity towards ethylene polymerization, and giving the ultra‐high molecular weight polyethylene (UHMWPE). After rationally optimizing the experimental conditions, the highest polymerization activity is achieved in both 1/ and 2/Et2AlCl/Bu2Mg catalytic systems (213.6×106 g‐PE⋅mol‐Ti−1 h−1, 142.8×106 g‐PE⋅mol‐Ti−1 h−1). The highest molecular weight (Mv =1905×104) can be achieved under a low polymerization temperature (−30 °C) at the expense of activity (3000 g‐PE⋅mol‐Ti−1 h−1). Additionally, through the investigation of various polymerization conditions on the activity and molecular weight of the catalytic system, we have found that the ratio of the catalyst and cocatalyst has a more significant impact on both activity and molecular weight.
Microwave‐Assisted, Multicomponent Synthesis of Pyrazolo [3, 4‐b] Pyridines Under Green Conditions
Authors: Pachipulusu Shravya , Merugu Karuna Sree , Bhonsle Ramakrishna Rao , Surapaneni Sirisha , Kurnool Aravind , Kerru Nagaraju 
Published: October 2024

AbstractDeveloping novel and environmentally friendly green methodologies are critical in synthetic organic chemistry. Here, we investigated the one‐pot, efficient green synthesis of pyrazolo[3,4‐b]pyridine derivatives via a multicomponent approach. The reactions were operated in an aqueous medium by using microwave irradiation and conventional protocols. The green protocol offered high yields of desired product in swift reaction time, and good tolerance under reaction conditions.
Prediction by DFT and Docking Calculations of a Series of Hypothetical 3d Transition Element Isostructural Complexes [M(hfac)2(TTF)2]: A Comparative Study
Authors: Zeroual Samira , Belhouchat Saliha , Bouchekioua Saad , Menacer Rafik , Khaoua Oussama , Benbellat Noura , Chermette Henry 
Published: October 2024

AbstractThe study aims to predict and compare the structural, electronic, conductivity, and biological properties of a series of 3d transition element complexes with those of the previously studied isostructural copper complex [Cu(hfac)2(TTF)2][PF6]2 (TTF: tetrathiafulvalene, hfac: hexafluoroacetylacetonate). Because transition metals hold open electronic shells, all possible spin states for all divalent compounds have to be considered in order to determine the most stable configurations. These configurations are those corresponding to the highest spin state (5 for Mn, 4 for Fe, 3 for Co, 2 for Ni, 1 for Cu, and 0 for Zn). However, the configurations with the smallest gap are Mn(3) and Co(1), suggesting that these are the most conductive complexes. A significant metal–ligand charge transfer is observed for both Mn and Co complexes. Antifungal (CYP121 (PDB: 2IJ7) and CYP51 (PDB: 1EA1)) and antibacterial (Escherichia coli (PDB: 1KZN)) properties of the compounds studied were evaluated by molecular docking; the results obtained reveal that the following complexes show significant activity: Zn(hfac)2(TTF)2] [PF6]2 (−8.9 kcal/mol), Ni(hfac)2(TTF)2] [PF6]2 (−7.8 kcal/mol), and Cu(hfac)2(TTF)2] [PF6]2 (−8.2 kcal/mol).
We go way back: Affiliation‐based hiring and young firm performance
Authors: Rocha Vera , Brymer Rhett Andrew 
Published: October 2024

AbstractResearch SummaryFounders often tap their prior employment or educational affiliations to facilitate employee mobilization and post‐hiring integration. But, how do these affiliation‐based hiring (ABH) tactics relate to venture performance? We theorize that ABH generally helps founders fulfill relational and resource goals, yet differently depending on the type and proximity of the affiliation they share with new hires. We leverage Danish employer–employee data and test our hypotheses with a sample of 8312 ventures launched across multiple industries and joined by 143,469 employees during 2001–2012. We observe higher profitability, sales levels, and survival rates among ventures that hire from founders' past affiliations, with some nuances. Young ventures perform better when hiring founders' former proximal employment ties in nascent stages and relatively distal education ties as these firms mature.Managerial SummaryFounders often tap their prior professional affiliations—former workplaces and education institutions—to hire, but are there benefits or downsides associated with these affiliation‐based hiring (ABH) tactics? Using a large longitudinal sample of Danish ventures, founders, and hires across multiple industries, we study in depth how different ABH strategies relate to new ventures' profitability, sales, and survival. We generally observe better performance among ventures using ABH tactics, as these seemingly help firms access and retain higher quality employees. However, these relationships vary with the type and proximity of affiliations shared between founders and hires. Ventures perform better when hiring founders' proximal employment ties in the early stages but less so when hiring their schoolmates. Nonetheless, some of founders' education ties become valuable as their firms mature.
Ion‐Engineered Clay Nanozyme via Tumor Microenvironment Remodeling for Enhanced Tumor Therapy
Authors: Wei Shiqi , Yuan Yiting , Xie Weimin , Liao Juan , Li Rui , Chen Ying , Yang Huaming 
Published: October 2024

AbstractMetal ions show tremendous promise for tumor therapy due to their critical roles in many important catalytic circulations and immune processes. However, the valence state variability and systemic side‐effects of metal ions cause ineffective ion enrichment in tumor cells, which limit their further application. Here, a Mn3+ ion delivery system (Mn‐HNT) is constructed based on halloysite nanotubes (HNT) via an ion‐engineered strategy. Due to the stabilizing effect of HNT on Mn3+ ions, Mn‐HNT not only maintained the valence state of Mn3+ ions, but also presented strong catalase (CAT)‐ and glutathione oxidase (GSHOx)‐like catalytic activity to catalyze O2 generation and GSH consumption to relieve the inhibition of tumor microenvironment on photodynamic therapy (PDT). After further coordination with the photosensitizer porphyrin (TCPP), obtained TCPP‐Mn‐HNT not only inherited the catalytic properties of Mn‐HNT to produce oxygen and consume GSH, but acted as photosensitizer for ROS accumulation to effectively destroy tumor cells. Moreover, TCPP‐Mn‐HNT can promote the maturation of dendritic cells (≈2.8 times), and present the tumor antigen triggered by PDT to T cells to strengthen high‐efficient tumor therapy. The study provides new opportunities for designing metal ion delivery system with versatile biofunctions and offers a paradigm of synergistic metal‐ion‐mediated tumor therapy.
Giant Valley Zeeman Splitting in Vanadium‐Doped WSe2 Monolayers
Authors: Sousa Frederico B. , Matos Matheus J. S. , Carvalho Bruno R. , Liu Mingzu , Ames Alessandra , Zhou Da , Resende Geovani C. , Yu Zhuohang , Lafeta Lucas , Pimenta Marcos A. , Terrones Mauricio , Teodoro Marcio D. , Chacham Helio , Malard Leandro M. 
Published: October 2024

Abstract2D dilute magnetic semiconductors (DMS) based on transition metal dichalcogenides (TMD) offer an innovative pathway for advancing spintronic technologies, including the potential to exploit phenomena such as the valley Zeeman effect. However, the impact of magnetic ordering on the valley degeneracy breaking and on the enhancement of the optical transitions g‐factors of these materials remains an open question. Here, a giant effective g‐factors ranging between ≈−27 and −69 for the bound exciton at 4 K in vanadium‐doped WSe2 monolayers, obtained through magneto‐photoluminescence (PL) experiments is reported. This giant g‐factor disappears at room temperature, suggesting that this response is associated with a magnetic ordering of the vanadium impurity states at low temperatures. Ab initio calculations for the vanadium‐doped WSe2 monolayer confirm the existence of magnetic ordering of the vanadium states, which leads to degeneracy breaking of the valence bands at K and K′. A phenomenological analysis is employed to correlate this splitting with the measured enhanced effective g‐factor. The findings shed light on the potential of defect engineering of 2D materials for spintronic applications.
Unraveling the Ionic Storage Mechanism of Flexible Nitrogen‐Doped MXene Films for High‐Performance Aqueous Hybrid Supercapacitors
Authors: Xie Yangyang , Chen Guanglei , Tang Yi , Wang Zhenyu , Zhou Jianghong , Bi Zhao , Xuan Xiaodie , Zou Junhui , Zhang Aibo , Yang Chenhui 
Published: October 2024

Abstract2D MXene nanomaterials have excellent potential for application in novel electrochemical energy storage technologies such as supercapacitors and batteries, but the existing pure MXene is difficult to meet the practical needs. Although the electrochemical properties of modified MXene have been improved, the unclear ion storage mechanism still hinders the development of MXene‐based electrode materials. Herein, the study develops flexible self‐supported nitrogen‐doped Ti3C2 (Py‐Ti3C2) films by the highly mobile, high nitrogen content, oxygen‐free pyridine‐assisted solvothermal method, and then deeply investigates the energy storage mechanism of hybrid supercapacitors in four aqueous electrolytes (H2SO4, Li2SO4, Na2SO4, and MgSO4). The experimental results suggest that the Py‐Ti3C2 film electrode exhibits a pseudocapacitance‐dominated energy storage mechanism. Particularly, the specific capacity of the Py‐Ti3C2 in 1 M H2SO4 (506 F g−1 at 0.1 A g−1) is 4–5 times higher than other electrolytes (≈110 F g−1), which could be attributed to the substantially higher ionic diffusion coefficient of H+ than those of Li+, Na+, Mg2+ with small ionic size, high ionic conductivity, and fast pseudocapacitance response. Theoretical analysis further confirms that Py‐Ti3C2 has strengthened conductivity and electrical double‐layer capacitance performance. Meanwhile, it has lower free energy for protonation and deprotonation of functional groups, which gives excellent pseudocapacitance performance.
Microneedles with Implantable Tip‐Accumulated Therapeutics for the Long‐Term Management of Psoriasis
Authors: Moawad Fatma , Ruel Yasmine , Rezaei Nastaran , Alsarraf Jérôme , Pichette André , Legault Jean , Pouliot Roxane , Brambilla Davide 
Published: October 2024

AbstractMethotrexate is successfully used as the gold standard for managing moderate‐to‐severe psoriasis. However, the low bioavailability and short half‐life of the oral pills and the invasiveness of the parenteral injections make these suboptimal therapeutic options. Microneedles, bridging the advantages of the former forms, are successfully used to deliver methotrexate for different therapeutic purposes. However, the utilized dissolving microneedles demand frequent administration, potentially compromising patients’ compliance. Additionally, the high toxicity of methotrexate prompts a quest for safer alternatives. Phloretin, a natural compound with confirmed antipsoriatic potential, emerges as a promising candidate. Herein, microneedle patches with separable, slow‐degrading tips are developed for the sustained delivery of methotrexate and phloretin, as a comprehensive solution for long‐term psoriasis management. Both compounds are individually loaded at varying doses and display sustained‐release profiles. The developed microneedle patches demonstrate high mechanical strength, favorable drug delivery efficiency, and remarkable antipsoriatic potential both in vitro in keratinocytes and in vivo in a psoriasis mouse model. Comparative analysis with two subcutaneous injections reveals a similar antipsoriatic efficacy with a single patch of either compound, with prominent phloretin safety. Therefore, the developed patches present a superior alternative to methotrexate's current marketed forms and provide a viable alternative (phloretin) with comparable antipsoriatic efficacy and higher safety.
Boron‐Doping Engineering in AgCd Bimetallic Catalyst Enabling Efficient CO2 Electroreduction to CO and Aqueous Zn‐CO2 Batteries
Authors: Kang Lan , Zhang Yonghao , Dong Lihui , Yin Shibin , Li Bin , Fan Minguang , He Huibing , Chen Zhengjun 
Published: October 2024

AbstractThe limited adsorption and activation of CO2 on catalyst and the high energy barrier for intermediate formation hinder the development of electrochemical CO2 reduction reactions (CO2RR). Herein, this work reports a boron (B) doping engineering in AgCd bimetals to alleviate the above limitations for efficient CO2 electroreduction to CO and aqueous Zn‐CO2 batteries. Specifically, the B‐doped AgCd bimetallic catalyst (AgCd‐B) is prepared via a simple reduction reaction at room temperature. A combination of in situ experiments and density functional theory (DFT) calculations demonstrates that B‐doping simultaneously enhances the adsorption and activation of CO2 and reduces the binding energy of the intermediates by moderating the electronic structure of bimetals. As a result, the AgCd‐B catalyst exhibits a high CO Faraday efficiency (FECO) of 99% at −0.8 V versus reversible hydrogen electrode (RHE). Additionally, it maintains a FECO over 92% at a wide potential window of 600 mV (−0.6 to −1.1 V versus RHE). Furthermore, the AgCd‐B catalyst coupled with the Zn anode to assemble aqueous Zn‐CO2 batteries shows a power density of 20.18 mW cm−2 and a recharge time of 33 h.