bluuebunny/crossref_metadata_2025_split huggingface dataset:
In Silico Identification of Potential Inhibitors for Dengue Virus NS5 Methyltransferase: Molecular Docking, Dynamics, DFT, and ADME Analysis
Authors: Das Bhanuranjan , Pal Purna Chandra , Upadhyay Anjali A 
Published: February 2025

AbstractMolecular dynamics (MD) simulations, confirmed the stablity of these inhibitor complexes under physiological conditions, with free energy landscape analysis further supporting their thermodynamic stability. Density functional theory (DFT) study revealed that CNP0019696 and the reference compound exhibited favorable electronic properties for strong binding interactions. Additionally, in silico ADME (absorption, distribution, metabolism, and excretion) analysis suggested favorable physicochemical properties, indicating good drug‐like characteristics and bioavailability. Among the candidates, CNP0014493 and CNP0014756 emerged as the most promising, demonstrating significant potential as therapeutic agents for dengue treatment. These findings underscore the importance of targeting NS5‐MTase in developing effective antiviral therapies and highlight the potential of phytocompounds in contributing to the global fight against DENG.
Structural Reactivity of Diimine‐Dioxime Molecules in Anticancer Research: Quantum Chemical Insights, Molecular Modeling and ADMET Studies
Authors: YILMAZ Zeliha Nur , DEDE Bülent 
Published: February 2025

AbstractThis study carried out quantum chemical calculations and molecular modeling studies of five diimine‐dioxime molecules (1–5). The optimized molecular geometries, HOMOs–LUMOs and molecular electrostatic potential (MEP) diagrams of the molecules were calculated at the DFT/B3LYP/6–311G(d,p) level of theory. The calculated global reactivity parameters revealed that the hardest and most stable molecule is 1 (η = 1.897 eV), while the softest and most chemically reactive molecule is 2 (S = 1.621 eV−1). All compounds in silico ADMET and drug‐likeness parameters were generally within acceptable limits and all compounds except 3 were considered to have good oral bioavailability. Molecular docking studies were also performed using VEGFR2 (PDB ID: 2XIR) and EGFR (PDB ID: 1M17) proteins to predict the potential anticancer properties of the molecules. All binding energies obtained in molecular docking studies were between −7.8 and −9.7 kcal/mol. The behavior of the 2–2XIR complex with the best binding energy value of −9.7 kcal/mol under physiological conditions was performed by molecular dynamics (MD) simulation for 100 ns. The RMSD, RMSF, SASA, Rg, and hydrogen bonding parameters obtained by MD simulation confirmed the conformational stability of the 2–2XIR complex. All the results indicated that molecule 2 has the potential to contribute to studies on discovering new anticancer agents.
One‐Step Synthesis of Molybdenum Disulfide and Mechanism for Effective Adsorption of Cationic Dyes
Authors: Wang Xin , Feng Tao , Wu Si 
Published: February 2025

AbstractThis paper reports on the one‐step synthesis of molybdenum disulfide (MoS2) nanosheets with excellent adsorption properties for cationic dyes using a simple hydrothermal method. Compared with 2H‐MoS2 prepared at 220 °C, 1T‐MoS2 prepared at 140 °C showed better adsorption of cationic dyes, with highest adsorption abilities of 605 and 795 mg g⁻¹ for methylene blue and rhodamine b, respectively. The adsorption process follows a pseudo second‐order kinetic model, which indicates that the process is mainly controlled by chemisorption. At the same time, the Langmuir isotherm model is more suitable for describing the adsorption process, suggesting a monolayer adsorption on a homogeneous surface of 1T‐MoS2. Adsorption equilibrium times were observed at 1–6 h in the initial dye concentration range of 100–400 mg/L. The zeta‐potential and XPS results suggest that 1T‐MoS2 possesses a negatively charged surface and abundant oxygen‐containing functional groups, making it more effective in adsorbing cationic dyes. The excellent adsorption performance of 1T‐MoS₂ provides fresh perspectives for the development of MoS₂‐based adsorbents.
Electrocatalytic Reduction of Antibiotic Drug Metronidazole by Green‐Synthesized Silver Nanoparticle–Doped Chitosan
Authors: Anju Anjuman Nesa , Billah Areef , Kazi Gulsan Ara Sathi , Hirose Fumihiko , Ahmmad Bashir 
Published: February 2025

AbstractMetronidazole (MET) detection in the human body is essential for monitoring therapeutic levels, ensuring accurate dosage, and preventing toxicity or treatment failure. To facilitate this, an electrochemical (EC) sensor is developed by modifying a glassy carbon electrode (GCE) with chitosan (CS) and silver nanoparticles. Silver nanoparticles are synthesized using environmentally friendly green method, involving green tea (Camellia sinensis) leaf extract under microwave irradiation. These nanoparticles are combined with the biodegradable and electroactive natural polymer CS to enhance the analytical performance of the sensor. Cyclic voltammetry analysis of the modified sensor reveals an enhanced reduction peak for MET at −0.397 V, with a maximum current of −0.264 mA observed at pH 1. The EC reduction reaction is controlled by both diffusion and adsorption processes. The sensor demonstrates a linear response to MET concentrations ranging from 0.1 to 1244 µ M, with a detection limit of 0.597 nM. Additionally, it exhibits impressive stability during repeated scans and extended time periods, while its sensitivity is thoroughly evaluated through real sample analyses.
Mechanism Study of Coreopsis tinctoria Nutt. on Diabetes Retinopathy Based on Liver–Eye Axis by UHPLC‐MS
Authors: Yang Hongxia , Zhang Yuan , Hou Shuzhen , Liu Jing , Shi Yumeng , Chen Xiaopeng 
Published: February 2025

ABSTRACTCoreopsis tinctoria Nutt. (CT) has the effects of clearing heat and detoxifying, which can be used to treat red‐eye swelling. At present, there are studies on CT treatment of diabetic retinopathy (DR). Diabetes can affect the function of the eyes, which is closely related to the liver. The connection between the liver and the eyes is valued as the liver–eye axis. There are no reports on the mechanism of CT action on the liver in DR. This study analyzed the differences in the liver in DR rats before and after administration using network pharmacology, LC‐MS‐based non‐targeted metabolomics, and energy substances metabolism. Then, a joint analysis of hepatomics, plasma metabolomics, energy metabolism, and network pharmacology results was conducted to discover the overall biological axis pattern. Non‐targeted metabolomics revealed the pentose phosphate pathway (PPP) and riboflavin pathway are the main enriched metabolic pathways, closely related to energy metabolism. Energy substance metabolism revealed CT regulates liver energy metabolism, and the tricarboxylic acid cycle is the main enriched metabolic pathway. Integrated analysis revealed the PPP is the upstream key pathway. The research reveals the mechanism of CT treatment for DR based on the liver and provides a reference for studying the liver–eye axis.
Application of Supercritical Carbon Dioxide Extraction of Bioactive Compounds From Cat's Whiskers Leaves
Authors: Mamat Hasmadi , Mohd Faizal Azrul Nurfaiz , Mohd Amin Siti Faridah , Julmohammad Norliza , Kobun Rovina , Mohamad Nurul Elyani , Md Sarip Mohd Sharizan , Putra Nicky Rahmana , Ahmad Zaini Muhammad Abbas , Abdul Aziz Ahmad Hazim 
Published: February 2025

ABSTRACTCat's whiskers, scientifically known as Orthosiphon stamineus, is a widely used herbal remedy in Malaysia for various health issues. This herb is rich in bioactive compounds, particularly phenolics and flavonoids, which are responsible for its therapeutic properties. To enhance the extraction of these beneficial compounds, the bench‐scale supercritical carbon dioxide (SCCO2) extraction method was employed. The study was conducted at various extraction conditions from 10 to 30 MPa of pressure and from 40°C to 80°C of temperature, while keeping the carbon dioxide flow rate, mean particle size of the sample, and extraction duration constant at 10 g/min, 300 µm, and 2 h, respectively. The highest extract yield was obtained at optimized condition of 29 MPa and 79°C with 28.12 g/10 g of sample. The highest total phenolic content of approximately 124.324 ppm was obtained at 60°C and 30 MPa, whereas the maximum total flavonoid content reached around 840.595 ppm at 80°C and 30 MPa. This research successfully established the high content of phenolic and flavonoid compounds from cat's whiskers leaves using bench‐scale SCCO2 extraction that the extract is applicable for food and pharmaceutical industries.
An environmentally friendly method to produce nano‐chitin from shrimp by‐product
Authors: Nguyen Huyen Anh , Do Thi Yen , Nguyen Tien Thanh , To Kim Anh , Pham Tuan Anh 
Published: February 2025

AbstractShrimp by‐products have received much attention in recent years as a good source of chitin. However, the conventional method of extracting chitin from shrimp shells and producing nano‐chitin poses a great threat to the environment when used and generates a large amount of toxic and corrosive chemical compounds. Therefore, in this study, a greener process using Lactobacillus plantarum NCDN4 fermentation followed by environmentally friendly ammonium persulfate treatment was developed and evaluated for the production of nano‐chitin. The nano‐chitin obtained by this process had diameters ranging from 7 to 11 nm with characteristics similar to those obtained by conventional chemical treatments. These findings highlight a new direction for the environmentally friendly production of nano‐chitin from shrimp by‐products.
Sero‐Prevalence of Foot‐and‐Mouth Disease in Cattle in Selected Districts of Jimma Zone, South‐Western Ethiopia
Authors: Batu Geremew , Abera Zelalem , Wakgari Moti , Gazagn Eshetu 
Published: February 2025

ABSTRACTBackgroundFoot‐and‐mouth disease (FMD) is highly contagious and results in a high economic loss in the world.MethodsA cross‐sectional study was conducted from December 2021 to June 2022 in three selected districts to determine the sero‐prevalence of FMD. A total of 384 cattle sera samples were collected and tested for antibodies against FMD virus using FMD NSP c‐ELISA.ResultsThe overall sero‐prevalence of 25.3% was determined. Sero‐prevalence of 31.0%, 32.37% and 4.5% was seen in the districts. Higher sero‐prevalence was observed in Limmu Seka, and the disease was statistically significant in both Limmu Kosa and Limmu Seka districts (p < 0.05). Higher sero‐prevalence was seen at Ambabesa Sadeka Peasant Association (42.86%). However, except Ambabesa Sadeka peasant association (PA), there was no statistically significant association (p > 0.05) of FMD occurrence among the nine PAs. Higher sero‐prevalence was recorded in females (33.65%), old age (39.1%), poor body condition (43.0%) and herd size (43.1%). Therefore, sex, age, body condition of the animals and herd size showed significant association (p < 0.05) in the occurrence of FMD in the study areas. Purchased animals were highly infected (56.4%), and there was also a statistically significant association in the origin of the animals (p < 0.05).ConclusionOverall, FMD is an economically important disease in the study areas.RecommendationFurther studies are warranted to characterize FMD virus serotypes in the areas and investigation in wildlife and small ruminants is needed to determine their roles in FMD virus maintenance and transmission.
Significance of amalgamated impacts of slip effect and viscous dissipation on viscous fluid flow with varying fluid specifications
Authors: Kalita Bhrigu Kumar , Dey Bamdeb 
Published: February 2025

AbstractThis investigation aims to examine the combined impacts of viscous dissipation and slip repercussions when combined with changing thermal conductivity and viscosity for a fluid flow that is incompressible, viscous, and electrically conductive. It is presupposed that thermal conductivity and fluid viscosity fluctuate with the ambient temperature. The calamitous effects of thermal stability and solutal buoyancy, and alongside the additional thermal source, further increase the flow entities. The conveyance abilities have been enhanced by the current need in multiple industries that rely on the provided thermal energy. When determining the right dimensions and configuration for a product that an industry manufactures, these tangible characteristics are best to us. An assortment of nonlinear partial differential equations (PDEs) that adhere to specific boundary conditions represents the flow. The coupled ensemble of PDEs has transformed from PDEs to ODEs with the appropriate similarity transformations. Using the sophisticated MATLAB solver technique, the resulting coupled system of ODEs is computed numerically. Study findings highlighted that fluid velocity as well as the temperature elevated in response to increased combustion of heat and plummeted in expectation of increased heat retention. Numerous values of the flow's specifications have been computed numerically for the temperature curves, velocity, Nusselt number, and surface friction coefficient. Physical aspects that blend into the flow incidents are explored using illustrative graphs and arrays. When this study's findings are contrasted with a prior study that has been published, they demonstrate substantial agreement.
Influence of variable thermal conductivity on Darcy Forchhimer flow of Walter‐B‐hybrid nanofluid flow with elastic deformation
Authors: Khan Husna A. , Iqbal Shaukat , Nazeer Ghazala , Inc Mustafa 
Published: February 2025

AbstractThermal conductivity is the potential of a material to transfer heat. The several empirical and theoretical discoveries have suggested a strong connection among temperature change and thermal conductivity. Thermal conductivity is fundamental to the structural barriers insulation and energy efficiency. The impact of variable thermal conductivity and thermopherotic deposition effect in Walter‐‐hybrid nanofluid flow over a cone with elastic deformation and mixed convection has been modeled mathematically in this article. Similarity transformations are applied to obtain nondimensional differential equations from the governing differential equations. The homotopy analysis technique is used to solve transformed equations that govern. The behavior of variable thermal conductivity, elastic deformation, and thermopherotic effect on velocity component, temperature profile, and hybrid nanoparticles concentration profile are analyzed for various dimensionless parameters. For increasing values of thermal conductivity, the velocity components such as (axial, radial, tangential) show decreasing behavior, and reverse behavior is observed for viscoelastic parameter. The Temperature profile decreases when Eckert and Prandtl numbers are enhanced, while showing increasing behavior for the volume fraction parameter and Darcy number. The concentration profile displays diminishing behavior for rising values of the Schmidt number and thermopherotic parameter.
Two‐phase flow of dusty Carreau nanofluid with dual‐Cattaneo–Christov heat flux and non‐uniform heat source over a disk
Authors: Grace D. Serafin , Durgaprasad P. 
Published: February 2025

AbstractThe main aim of the present work is to examine a mathematical model for the flow and heat transfer characteristics of a Carreau nanofluid with suspended dust particles over a rotating disk. It explores the influence of dual Cattaneo–Christov heat flux models, which combine relaxation and thermal retardation effects, on the temperature distribution in the fluid. By integrating theoretical models with real‐world engineering problems, this study advances our understanding of expertise in optimizing systems such as dusty flows and nanofluids. The BVP4C built‐in solver in MATrix LABoratory (MATLAB) software is used to solve the governing equations using the shooting technique. A graphic representation of the relationship between temperature, velocity, concentration, skin friction coefficients, heat, and mass transfer rates over the rotating disk is displayed for a range of values of the pertinent parameters, such as interaction parameter , Weissenberg number , mass concentration Hartmann number , Thermal radiation , Thermophoresis , Brownian motion , fluid temperature , Space‐dependent parameter , the specific heat ratio . The Graphs and tables illustrate the impacts of active parameters on the fluid's transport properties. An increase in Hartmann's number decelerates the radial and azimuthal velocities for fluid and dusty flow cases. For the radiation parameter (Rd = 0.5), the Nusselt number is 4.8. When the Radiation parameter increases to 1.5, the Nusselt number improves to 6.3, representing a 31.25% enhancement in heat transfer efficiency. Also, it was observed that the temperature profile increases as the Nusselt number rises, indicating better thermal transport due to thermophoretic forces.
Utilization of waste tire and rubber from automobiles in the manufacturing of particleboards and evaluation of its properties
Authors: Čabalová Iveta , Krilek Jozef , Bubeníková Tatiana , Ružiak Ivan , Nemec Miroslav , Lee Seng Hua , Lubis Muhammad Adly Rahandi , Darabošová Anna , Mancel Vladimír , Kristak Lubos , Todaro Luigi , Giudice Valentina Lo 
Published: February 2025

Abstract
The objective of this work was to investigate the selected properties of particleboard (PB) containing waste rubber – a mixture of carpets and isolators (GWR) and tires (GWT) from discarded automobiles. Mechanical (tensile strength (IB), bending strength (BS), physical (water absorption (WA), thickness swelling (TS) after 2 and 24 h of immersion), chemical (volatile compounds - VOC using GC-MS method), thermo-physical (thermal conductivity and diffusivity, specific heat capacity) and sound absorption coefficient were analyzed. In addition, a density profile and microscopic analysis of the particleboards were performed. The addition of 10% rubber to the PB either maintains the IB or improves the BS of the composite. The best results for WA after 24 h (97.94%) and TS after 24 h (30.74%) were achieved for composites containing tire granulates. For this reason, these PBs are the most suitable for utilization in areas with higher humidity. Adding 20% of GWR to PB decreased the total content of VOC emissions by 85% so it can be stated that the rubber probably acts as a VOC sorbent. Control PBs had significantly lower thermal conductivity and diffusivity, and comparable specific heat capacity values than PBs containing GWR and GWT. The best sound insulation properties were obtained for PBs containing 20% of GWR. Microscopic analysis pointed to greater GWT and GWR contents resulting in higher C content in the PB. All PBs containing GWR have a higher mean density compared to that of control, ranging from 597 kg·m−3 to 615 kg·m−3. On the other hand, PB containing GWT had comparable or lower density values.
Assessing the Impact of Customary Ownership of Trees and Socioeconomic Factors on the Participatory Forest Management in Jharkhand, India
Authors: Kar Sabyasachi , Subedi Mukti Ram , Kadam Parag , Dwivedi Puneet 
Published: February 2025

Abstract
Customary ownership over trees on forested public lands is a traditional practice that grants individuals or groups rights and duties to access, use, and manage trees. This unique ownership model, where the Indian Government owns the forested land, but trees on that land are customarily owned by the households or community, plays a critical role in community participation in Participatory Forest Management (PFM). No study has yet quantitatively analyzed the relationship between customary ownership over trees and participation in PFM activities. Therefore, this study fills this gap by analyzing the relationship between households’ participation in PFM, the number of trees under customary ownership on forested public lands, and socioeconomic variables in Jharkhand, India. Data were collected through semi-structured interviews and participatory rural appraisal. Factor analysis and multivariate linear regression were employed to analyze this relationship. We found that households’ customary ownership over a higher number of trees enabled them to earn a higher income and motivated them to relocate for better education and healthcare access, resulting in reduced PFM participation. Households with larger forest landholdings participated more regularly in PFM activities, motivated to legalize ownership of their long-used forestlands. Displaced households experienced reduced PFM participation. Higher caste and wealth groups were associated with greater PFM participation due to better resource access and stronger decision-making power. The study findings inform policymakers to improve inclusive participation in PFM activities and provide a pathway for achieving India’s environmental commitments by reducing socioeconomic disparities, improving tribal livelihoods, and promoting sustainable management of forestry resources.
Impact of positive surgical margin location after radical prostatectomy: a network meta-analysis
Authors: John Athul , Milton Thomas , Gupta Aashray , Nguyen Mau T. , Stretton Brandon , Hewitt Joseph , Virgin James , Kovoor Joshua , Catterwell Rick , Selth Luke , Callaghan Michael O. 
Published: February 2025

Abstract

Objective
To perform a network meta-analysis comparing the impact of different positive surgical margin locations (Comparisons and intervention) on biochemical recurrence (Outcome) in patients undergoing radical prostatectomy (Population).

Methods
According to the Preferred Reporting Items for Systematic Reviews and Meta-analysis (PRISMA) guidelines, a protocol was registered (PROSPERO: CRD42022119025) and a search across four databases was conducted (the MEDLINE, Scopus, Embase and Cochrane). The primary outcome was biochemical recurrence (BCR). A network meta-analysis was conducted. Further subgroup analysis was performed to evaluate studies exploring robot-assisted radical prostatectomy (RALP).

Results
Our search yielded 1249 unique results; 22 studies were analysed. Anterior margins had the highest risk of BCR (HR 2.46, 95%CI 1.67–3.61, I2 = 76%) followed by posterior (HR 2.29, 95%CI 1.43–3.66, I2 = 0%), bladder base (HR 2.06, 95%CI 1.61–2.64, I2 = 69%), apical (HR 1.88, 95%CI 1.51–2.35, I2 = 59%), and posterolateral margins (HR 1.70, 95%CI 1.14–2.25, I2 = 60%). Given significant heterogeneity, subgroup analysis was performed. In the RALP subgroup, anterior margins also demonstrated the highest recurrence risk (HR 3.74, 95%CI 2.47–5.66, I2 = 0%), followed by apical (HR 2.43, 95%CI 1.97–8.00, I2 = 0%), posterior (HR 2.23, 95%CI 1.47–3.38), base (HR 1.65, 95%CI 1.29–2.11, I2 = 0%), and posterolateral margin (HR 1.54, 95%CI 1.07–2.22).

Conclusions
The risk of BCR after radical prostatectomy varies by PSM location, with the highest recurrence risk observed at anterior margins.