Modeling approaches and performance for estimating personal exposure to household air pollution: A case study in Kenya

This study assessed the performance of modeling approaches to estimate personal exposure in Kenyan homes where cooking fuel combustion contributes substantially to household air pollution (HAP). We measured emissions (PM_2.5, black carbon, CO); household air pollution (PM_2.5, CO); personal exposure (PM_2.5, CO); stove use; and behavioral, socioeconomic, and household environmental characteristics (eg, ventilation and kitchen volume). We then applied various modeling approaches: a single-zone model; indirect exposure models, which combine person-location and area-level measurements; and predictive statistical models, including standard linear regression and ensemble machine learning approaches based on a set of predictors such as fuel type, room volume, and others. The single-zone model was reasonably well-correlated with measured kitchen concentrations of PM_2.5 (R² = 0.45) and CO (R² = 0.45), but lacked precision. The best performing regression model used a combination of survey-based data and physical measurements (R² = 0.76) and a root mean-squared error of 85 µg/m³, and the survey-only-based regression model was able to predict PM2.5 exposures with an R² of 0.51. Of the machine learning algorithms evaluated, extreme gradient boosting performed best, with an R² of 0.57 and RMSE of 98 µg/m³.     

1,2,4-Oxadiazole Topsentin Analogs with Antiproliferative Activity against Pancreatic Cancer Cells,Targeting GSK3β Kinase

A new series of topsentin analogs, in which the central imidazole ring of the natural lead was replaced by a 1,2,4-oxadiazole moiety, was efficiently synthesized. All derivatives were pre-screened for antiproliferative activity against the National Cancer Institute (NCI-60) cell lines panel. The five most potent compounds were further investigated in various pancreatic ductal adenocarcinoma (PDAC) cell lines, including SUIT-2, Capan-1, and Panc-1 cells, eliciting EC₅₀ values in the micromolar and sub-micromolar range, associated with significant reduction of cell migration. These remarkable results might be explained by the effects of these new topsentin analogues on epithelial-to-mesenchymal transition markers, including SNAIL-1/2 and metalloproteinase-9. Moreover, flow cytometric analysis after Annexin V-FITC and propidium iodide staining demonstrated that these derivatives enhanced apoptosis of PDAC cells. Keeping with these data, the PathScan intracellular signaling and ELISA array revealed cleavage of caspase-3 and PARP and a significant inhibition of GSK3β phosphorylation, suggesting this kinase as a potential downstream target of our novel compounds. This was further supported by a specific assay for the evaluation of GSK3β activity, showing IC₅₀ values for the most active compounds against this enzyme in the micromolar range.     

NanoPaint: A Tool for Rapid and Dynamic Imaging of Membrane Structural Plasticity at the Nanoscale

Single‐particle tracking with quantum dots (QDs) constitutes a powerful tool to track the nanoscopic dynamics of individual cell membrane components unveiling their membrane diffusion characteristics. Here, the nano‐resolved population dynamics of QDs is exploited to reconstruct the topography and structural changes of the cell membrane surface with high temporal and spatial resolution. For this proof‐of‐concept study, bright, small, and stable biofunctional QD nanoconstructs are utilized recognizing the endogenous neuronal cannabinoid receptor 1, a highly expressed and fast‐diffusing membrane protein, together with a commercial point‐localization microscope. Rapid QD diffusion on the axonal plasma membrane of cultured hippocampal neurons allows precise reconstruction of the membrane surface in less than 1 min with a spatial resolution of tens of nanometers. Access of the QD nanoconstructs to the synaptic cleft enables rapid 3D topological reconstruction of the entire presynaptic component. Successful reconstruction of membrane nano‐topology and deformation at the second time‐scale is also demonstrated for HEK293 cell filopodia and axons. Named “nanoPaint,” this super‐resolution imaging technique amenable to any endogenous transmembrane target represents a versatile platform to rapidly and accurately reconstruct the cell membrane nano‐topography, thereby enabling the study of the rapid dynamic phenomena involved in neuronal membrane plasticity.     

Cost estimation in road construction using artificial neural network

Neural Computing and Applications - Road construction projects on the territory of the Republic of Croatia are characterized by the overrun of planned costs. The experience of the contractor on...     

Deformation response of grain boundary networks at high temperature

The deformation response of random grain boundary networks as a function of temperature and strain rate is explored using molecular dynamics atomistic simulations and an embedded atom method interatomic potential. We find that deformation at higher temperatures promotes both dislocation emission and grain boundary accommodation processes. The results allow estimating the activation energies and volumes for the deformation process. We find activation energy values for the deformation process similar to those for grain boundary diffusion and activation volumes consistent with an atomic shuffling mechanism. Our results suggest a picture of the deformation process as governed by the combination of the applied stress and thermally activated processes.     

Reactions of microcrystalline fullerene C60 with amino and aza macrocyclic ligands under solvent-free conditions

We evaluated the reactivity under solvent-free conditions of 2-aminomethyl-15-crown-5 (AM15C5), 2-aminomethyl-18-crown-6 (AM18C6), 1,4,8,12-tetraazacyclopentadecane (TACPD) and rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (tet b) with microcrystalline fullerene C₆₀. The reactions of nucleophilic addition were carried out at temperatures of about 160°C for 5 h in the case of crown ethers and TACPD, and at 180–190°C for 24 h in the case of tet b. Characterization of the products obtained was performed by using Fourier-transform infrared (FTIR) and Raman spectroscopy, laser desorption/ionization time-of-flight (LDI-TOF) mass spectroscopy, scanning electron microscopy (SEM) and thermogravimetric analysis (TGA). To provide an additional insight into the reactivity of macrocyclic compounds with C₆₀ molecules, we employed theoretical calculations in the frame of density functional theory (DFT). According to the results of SEM imaging, macrocyclic reagents are generally unable to deeply penetrate into the bulk of fullerene microcrystals (with a possible exception of TACPD). According to TGA measurements, the reaction efficiency is very low for tet b, whereas the average content of organic fraction in C₆₀-AM15C5 and C₆₀-AM18C6 reaches about 29%, and in C₆₀-TACPD, almost 40%. According to LDI-TOF mass spectral analysis, the products of TACPD, tet b and AM15C5 reactions with fullerene have oligomeric or polymeric structure. By using DFT theoretical calculations, the latter observation was explained by enhanced reactivity of secondary amino groups toward nucleophilic addition onto fullerene cage.     

Inline Spectroscopy-Based Optimization of Chemical Reactions Considering Dynamic Process Conditions

The demand for sustainable energy sources, like biomass, solar energy, hydro and wind power, is connected to challenges like energy storage and fluctuating energy supply. Regarding the second challenge, industry has to evolve their existing processes from steady state processes to dynamic ones. This work is concerned with the conception of an inline spectroscopy-based optimization routine for chemical reactions under dynamic process conditions, which implements the search for a well applicable optimization algorithm. The studied reaction to reach this goal is a nitroaldol condensation.     

Microwave-assisted synthesis and characterization of bioactive chitosan scaffolds doped with Au nanoparticles for mesenchymal stem cells culture

In this work we present a novel strategy for chitosan-based scaffolds. Chitosan is a versatile biopolymer obtained from waste biomass known of its favorable biological properties. Thus it can replace other polymers in the preparation of bioactive scaffolds. To increase its durability chitosan can be crosslinked into form of the hydrogel yet application of toxic crosslinkers may lead to loss of biocompability. Mesenchymal stem cells can be used in cell therapy for advanced wound treatment. However their culture requires special biomaterials application. In this article a novel microwave-assisted synthesis method for bioactive chitosan scaffolds is presented.