Vinča Institute of Nuclear Sciences
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Influenza a Virus Inhibition: Evaluating Computationally Identified Cyproheptadine Through In Vitro Assessment
No full textInfluenza is still a chronic global health threat, inducing a sustained search for effective antiviral therapeutics. Computational methods have played a pivotal role in developing small molecule therapeutics. In this study, we applied a combined in silico and in vitro approach to explore the potential anti-influenza activity of cyproheptadine, a clinically used histamine H1 receptor antagonist. Virtual screening based on the average quasivalence number (AQVN) and electron–ion interaction potential (EIIP) descriptors suggests similarities between cyproheptadine and several established anti-influenza agents. The subsequent ligand-based pharmacophore screening of a focused H1 antagonist library was aligned with the bioinformatics prediction, and further experimental in vitro evaluation of cyproheptadine demonstrated its anti-influenza activity. These findings provide proof of concept for cyproheptadine’s in silico-predicted antiviral potential and underscore the value of integrating computational predictions with experimental validation. The results of the current study provide a preliminary proof of concept for the predicted anti-influenza potential based on computational analysis and emphasize the utility of integrating in silico screening with experimental validation in the early stages of drug repurposing efforts
Carbonaceous aerosol measurements at two Serbian urban-background sites
No full textCarbonaceous aerosol, including elemental carbon (EC) and organic carbon (OC), constitutes a major fraction of atmospheric aerosol mass, impairing air quality. Its role in direct and the indirect climate effects, as well as adverse health effects, highlights the need for regular monitoring. EC results from incomplete combustion of fossil fuels and biomass, with sources including vehicle exhaust, residential wood combustion, and wildfires. Particulate OC is co-emitted with EC during combustion but also forms through gas-to-particle conversion, forming secondary organic aerosol. Additionally, primary biological aerosol particles contribute to the atmospheric OC burden [1]. While OC and EC are regularly measured in major monitoring networks, such as the European Monitoring and Evaluation Programme, large regions, including Serbia, still lack such measurements. The recently adopted EU Directive 2024/2881, "On Ambient Air Quality and Cleaner Air" [2], mandates the analysis of PM with respect to OC and EC. As a part of the WeBaSOOP-project (Research Reinforcing in the Western BalkanS in Off-line and Online Monitoring and Source identification of Atmospheric Particles), we have performed such analysis. Over a nine-month period, OC and EC measurements in PM10 were conducted at two urban background sites in Serbia: the recreational area of Ada Ciganlija in Belgrade and the industrially influenced city park in Bor. Aerosol filter samples were collected every second day using as low-volume sampler operating for 24 hours. OC and EC were analysed using thermal-optical analysis following the EUSAAR_2 protocol. Median OC and EC concentrations showed a clear seasonal pattern at both sites, with higher levels during the heating season. Increased EC levels suggest increased emissions from combustion sources. OC and EC levels were consistently higher in Belgrade than in Bor, though the difference was less pronounced for the heating season. This disparity likely reflects Belgrade’s larger population and greater number of emission sources typical of a major city. Ongoing analysis of organic tracers, including the biomass burning tracer levoglucosan, will provide further insight into the sources of the carbonaceous aerosol in both Belgrade and in Bor.19th International Conference on Chemistry and the Environment - Environmental Chemistry for Sustainability : Belgrade, Serbia, June 8-12, 2025
Testing algorithm for the computation of the transverse emittance of the ion beams generated by the ECR mVINIS ion source based on a pepper-pot method
No full textWithout knowing the emittance value, it is difficult to optimize ion beam optics for minimum beam loss during transmission, especially considering the very high emittance values of electron cyclotron resonance (ECR) ion sources. With this in mind, to measure the emittance of the ion beams produced by the mVINIS ECR, which is part of the FAMA facility at the Vinča Institute of Nuclear Sciences, we have developed a pepper-pot scintillator screen system combined with a CMOS camera. The application, developed on the LabVIEW platform, allows us to control the camera’s main attribute settings, such as the shutter speed and the gain, record the images in the region of interest, and process and filter the images in real time. To analyze the data from the obtained image, we have developed an algorithm called measurement and analysis of ion beam luminosity (MAIBL) to reconstruct the four-dimensional (4D) beam profile and calculate the root mean square (RMS) emittance. Before measuring emittance, we performed a simulated experiment using the pepper-pot simulation (PPS) program. An exported file (PPS) gives a numerically generated raw image (mock image) of a beam with a predefined emittance value after it has passed through a pepper-pot mask. By analyzing data from mock images instead of the image obtained by the camera and putting it into the MAIBL algorithm, we can compare the calculated emittance with PPS’s initial emittance value. In this paper, we present our computational tools and explain the method for verifying the correctness of the calculated emittance values. © 2025 Chinese Physical Society and IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.This is the peer-reviewed version of the article: Jocić, Viktor, Igor Telečki, and Ivan Trajić. 2025. “Testing Algorithm for the Computation of the Transverse Emittance of the Ion Beams Generated by the ECR mVINIS Ion Source Based on a Pepper-Pot Method.” Chinese Physics B 34(6):060701. doi:[10.1088/1674-1056/adc674]
Novel Alumina–Copper Electrode Composites: Toward Efficient Glutamate and H2O2 Detection
No full textAlumina is a well-known catalyst and catalyst support. The electrochemical properties of alumina have recently gained attention. The electrochemical response of alumina greatly depends on the type and number of surface groups present in different alumina types. The surfaces of two types of alumina, anhydrous (A) and trihydrate (T) alumina, were modified by copper through an ion-exchange procedure. The samples were characterized by diffuse reflectance UV–Vis spectroscopy. The obtained samples were used as modifiers of carbon paste electrodes. The electrochemical characterization of the samples was performed using cyclic voltammetry and two redox probes. The electrochemical behavior of samples was investigated in the alkaline and neutral media. The electroanalytical performance of the synthesized composites was tested on glutamate and hydrogen peroxide by linear sweep voltammetry. The functionalization of alumina with copper by ion exchange offered a fast and cost-effective procedure for obtaining a composite with enhanced electrochemical properties for sensing biologically important analytes. © 2025 by the authors
Drug Repurposing for Kala-Azar
No full textObjective: Visceral leishmaniasis (VL), a Neglected Tropical Disease caused by Leishmania donovani, remains insufficiently addressed by current therapies due to high toxicity, poor efficacy, and immunosuppressive complications. This study aimed to identify and characterize repurposed drugs that simultaneously target parasite-encoded and host-associated mechanisms essential for VL pathogenesis. Methods: Two complementary in silico drug repurposing strategies were employed. The first method utilized electron–ion interaction potential (EIIP) screening followed by molecular docking and molecular dynamics (MD) simulations targeting two L. donovani proteins: Rab5a and pteridine reductase 1 (PTR1). The second approach employed network-based drug repurposing using the Drugst.One platform, prioritizing candidates via STAT3-associated gene networks. Predicted drug–target complexes were validated by 100 ns MD simulations, and pharmacokinetic parameters were assessed via ADMET profiling using QikProp v7.0 and SwissADME web server. Results: Entecavir and valganciclovir showed strong binding to Rab5a and PTR1, respectively, with Glide Scores of −9.36 and −9.10 kcal/mol, and corresponding MM-GBSA ΔG_bind values of −14.00 and −13.25 kcal/mol, confirming their stable interactions and repurposing potential. Network-based analysis identified nifuroxazide as the top candidate targeting the host JAK2/TYK2–STAT3 axis, with high stability confirmed in MD simulations. Nifuroxazide also displayed the most favorable ADMET profile, including oral bioavailability, membrane permeability, and absence of PAINS alerts. Conclusions: This study highlights the potential of guanine analogs such as entecavir and valganciclovir, and the nitrofuran derivative nifuroxazide, as promising multi-target drug repurposing candidates for VL. Their mechanisms support a dual strategy targeting both parasite biology and host immunoregulation, warranting further preclinical investigation
Editorial: Cardio-respiratory-brain integrative physiology: interactions, mechanisms, and methods for assessment
No full textSurface engineering of TiO2 nanotubes with tantalum for improved electrochemical performance
No full textIn this work, TiO2 anatase nanotubes (NTs) were synthesized using a straightforward, two-step anodic oxidation method. To tackle with the optical and electrical properties of the material, a thin layer of tantalum was sputtered onto the nanotube surface. The microstructure of the modified material was analyzed using scanning and transmission electron microscopy (SEM and TEM), while changes in chemical bonding were examined by utilizing X-ray photoelectron spectroscopy (XPS). Structural analysis found the formation of the β-Ta2O5 phase on the surface of the deposited TiO2 NTs. Electrical resistivity, measured with the 4-point probe technique, showed a reduction in resistivity for the modified material, implying an increase in conductivity. Diffuse reflectance spectroscopy (DRS) showed an increase in the energy gap from 3.05 eV to 3.85 eV, while photoluminescence (PL) spectra revealed a suppression of deep-level trap states within the bandgap for modified NTs. These results indicate that increased conductivity can most probably be attributed to the reduction of Ti4+ to Ti3+, modification of surface oxygen states and suppression of deep-level trap states within the bandgap for Ta deposited nanotubes. Electrochemical tests further revealed improved capacity for Li-ion intercalation, as well as coulombic efficiency, particularly at elevated temperatures
Using Jacobi method to solve the two-equation turbulence model for parallelization on GPU computing system
No full textThe advancement in computer development in recent years saw introduction of powerful graphics processing units (GPUs) intended as general-purpose computation units, beside their core purpose. To better accommodate the existing computational fluid dynamics (CFD) code with a k-ε turbulence model to be able to run on an upcoming generation of GPUs, the existing computer codes must undergo modifications due to very different nature of GPU architecture, compared to that of a central processing unit (CPU). Due to this, a Jacobi method is used instead of Gauss-Seidel based solvers. Application of Jacobi on a CPU predictably leads to a slower execution of code, due to its slower convergence rate. However, its highly parallel nature makes it very suitable for execution on modern GPU. The subroutines both for kinetic energy and its dissipation rate originally use Gauss-seidel based tridiagonal matrix algorithm (TDMA) solver, highly optimized to run on a single computational thread. While it can be modified to run on multiple computational threads, it scales poorly with their number increase. On the other hand, Jacobi offers full parallelism, and simple code implementation, regardless of the problem scale, avoiding conflicting memory operations at the same time, but at the cost of double memory consumption. The code itself is ported to GPU using OpenACC directives in compute unified device architecture (CUDA) FORTRAN. The 2D monophase turbulence flow test-case is solved on an orthogonal structured grid, and the parallel nature of Jacobi gives us the ability to solve equations in each control volume individually between the iteration steps, without dependencies on neighbouring cells, leading to a significant number of operations that can be executed in parallel. Due to initial memory operations overhead cost in time, the model must solve sufficiently large problem to be able to outperform fast CPU.Conference on Modelling Fluid Flow (CMFF’25) The 19 th International Conference on Fluid Flow Technologies Budapest, Hungary, August 26 - August 29, 2025
Efficient removal of propranolol from water using PbO2-coated Ti/Sb-SnO2 electrode: Mechanistic insights from experiments and DFT with ecotoxicological assessment
No full textWidely used and highly toxic beta-blocker, propranolol (PRL), was efficiently removed from water using a stable Ti/Sb-SnO2/PbO2 anode for the first time. Over a 90-min treatment, >94 % of PRL was degraded at 50 mA/cm2. Current density and PRL concentration were found to be crucial for the PRL degradation rate, while Na2SO4 concentration and the initial pH value had a minimal effect on the outcome. Under optimized conditions, a high production of reactive species was achieved. HO•dominated the initial 40 min, whereasSO• 4 and O• 2 became more relevant as the process continued. Degradation intermediates were unraveled and the degradation mechanism was thoroughly described, innovatively integrating both experimental and theoretical insights. Despite increased toxicity of the treated PRL solution, the overall environmental impact remains low thanks to high levels of acute toxicity, that is, 0.23 g/dm3. In comparison to deionized water, the degradation rates in spiked tap water (86 %) and rain samples (84 %) were lower, which also affected the mineralization rate. The anode's excellent reusability was confirmed by 10 repeated experiments with over 81 % of PRL removed. This research presents an encouraging approach to mitigating pharmaceutical pollution in various water bodies using a simple, efficient, and scalable experimental setup
Energy harvesting and electrical properties of x(0.75NaBiT-0.25SrT)- (1-x)PVDF flexible composites
No full textHarvesting energy and storage from piezoelectric materials has been gaining a lot of attention in scientific and engineering field lately. In this work, PVDF-based composite flexible films with ferroelectric relaxor 0.75 Na1/2Bi1/2TiO3-0.25SrTiO3 as active phase were prepared. The piezoelectric filler was prepared by solid-state reaction followed by sintering. Flexible films were prepared by the incorporation of piezoelectric materials' powder in the polymer PVDF matrix using a hot-pressing technique.
X-ray analysis confirmed the crystalline perovskite structure of piezoelectric sintered ceramic. FTIR analysis showed that hot pressing caused the transformation of electro-inactive PVDF α-phase into electro-active β and γ phases in flexible composite films. Calculated storage energy density showed that, with an increase in the proportion of filler, there is an increase in the energy storage density and the highest value of 0.17 J/cm3 was obtained for 50 vol% filler. The same increasing trend was noticed during the energy harvesting testing, where this sample produced 12 V of output voltage under the impulse hammer load. These results indicated the potential of this kind of materials to be used for energy storage and energy harvesting devices