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1176. In silico determination of novel SARS-CoV-2 envelope protein ion channel inhibitorsNina Kobe, Lennart Dreisewerd, Matic Pavlin, Polona Kogovšek, Črtomir Podlipnik, Uroš Grošelj, Miha Lukšič, 2025, original scientific article Abstract: The SARS-CoV-2 envelope protein (2-EPRO), a viroporin crucial for viral pathogenesis, is a promising target for antiviral drug development as it is highly conserved and functionally important. Although it is a promising therapeutic target for the treatment of COVID-19, it has often been overlooked in previous studies. In this study, a high-throughput virtual screening of nearly one billion compounds was performed, followed by rigorous filtering and re-docking. Eight best-scoring and chemically versatile lead candidates were identified. In molecular dynamics simulations, three of these ligands showed stable protein-ligand complexes occupying the 2-EPRO channel pore. Among these, ZINC001799167680 (L3) and ZINC001081252239 (L2) exhibited the strongest binding a˙inity, with key interactions at residues ASN15, THR11 and GLU8 identified by Molecular Mechanics Poisson-Boltzmann Surface Area analysis. All ligands were compared with the known inhibitor rimantadine and showed stronger binding to the protein. These in silico results highlight the potential of focusing on the 2-EPRO ion channel in the development of novel COVID-19 therapeutics and pave the way for further in vitro and in vivo studies.
Keywords: SARS-CoV-2 envelope protein, viroporin, ion channel, channel blockers, molecular dynamics simulations, free energy calculations, drug discovery
Published in DiRROS: 05.09.2025; Views: 354; Downloads: 144
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1177. Plasma treatment-promising tool for preparation of disposable monolithic columnsIta Junkar, Gregor Primc, Tanja Lukan, Matic Resnik, Janez Kovač, Andrijana Sever Škapin, Aleš Podgornik, Miran Mozetič, 2015, original scientific article Abstract: Atmospheric pressure plasma jet was employed to improve adhesion between polypropylene (PP) column wall and monolith used in chromatography. Different treatment conditions for modification of PP tube were used and the effects of treatment were analysed with X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). Modified surfaces had higher oxygen content and surface was covered with small grain like structures. To explore effects of modification on adhesion between PP tube and monolith tensile strength measurements were conducted. It was shown that appropriate treatment conditions significantly increased bonding strength. The improvement of adhesion was attributed to increased oxygen functional groups obtained from plasma.
Published in DiRROS: 05.09.2025; Views: 279; Downloads: 124
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1178. Integralni opis svetil in svetlobnih virovKatja Malovrh Rebec, Marta Klanjšek Gunde, Friderik Knez, 2015, original scientific article Abstract: Celostno vrednotenje svetilk in svetlobnih virov upošteva tako svetlobnotehnične kot tudi fotobiološke ter okoljske učinke, ki jih povzročajo tovrstni proizvodi. Fotobiološko vrednotenje počasi dobiva jasnejše oblike, saj so raziskave v zadnjem času ponudile ustrezne parametre za njihovo vrednotenje. Premiki pa se dogajajo tudi na okoljskem področju in gledetrajnostnosti rabe svetilk in virov. Okoljske deklaracije produktov (EPD - Environmental Product Declaration), ki opisujejo vplive proizvodov na okolje, so namenjene predvsem komunikaciji med podjetji (B2B - business-to-business). Skladne so s standardom ISO 14025. Pri razsvetljavi se srečamo z ožjo temo, in sicer trajnostnostjo gradnje in gradbenih proizvodov. Pri tem se ne sprašujemo le, kakšna je raba energije v času uporabe proizvoda, temveč tudi, koliko energije je v proizvod vgrajene v času nastajanja ter kaj se zgodi, ko proizvod zavržemo. Deklaracija EPD torej temelji na oceni celotnega življenjskega cikla ali LCA-analizi (Life Cycle Assessment). Pripravili smo podrobnejšo analizo in interpretacijo 5 primerov EPD-jev svetil različnih proizvajalcev. V nekatera svetila so vgrajeni LED-viri (Philips, Zumtobel), v druga pa kompaktne fluorescenčne sijalke CFL (Thorn) ali metalhalogenidni viri (We-Ef Leuchten), obravnavamo tudi primer za predstikalno napravo (Tridonic). Primerljivost rezultatov ostaja velik izziv.
Keywords: svetlobna tehnika, svetila, tehnične zahteve, okoljske zahteve
Published in DiRROS: 05.09.2025; Views: 275; Downloads: 116
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1179. Mechanical and microstructural characterization of geopolymer synthesized from low calcium fly ashSabina Dolenec, Vilma Ducman, 2015, original scientific article Abstract: This study deals with the mechanical and microstructural characterization of geopolymers synthesized from locally available fly ash. A low calcium fly ash was activated using a sodium silicate solution. Samples were characterized by means of flexural and compressive tests, Fourier Transform Infrared (FTIR) spectroscopy, X-ray powder diffraction (XRD), and scanning electron microscopy(SEM). Porosity and pore size distributions were identified using mercury intrusion porosimetry and gas sorption. The compressive strength of the produced geopolymers, which is in the range of 1.6 to 53.3 N/mm2, is strongly related to the water content as well as SiO2/Na2O mass ratio of an alkali activator. The compressive strength significantly increased with decreases in the water content and increased silicon concentration used for the synthesis of geopolymers.
Keywords: geopolymers, fly ash, microstructure, mechanical properties
Published in DiRROS: 05.09.2025; Views: 362; Downloads: 190
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1180. Evaluation of various retrofitting concepts of building envelope for offices equipped with large radiant ceiling panels by dynamic simulationsSabina Jordan, Jože Hafner, Tilmann E. Kuhn, Andraž Legat, Martina Zbašnik-Senegačnik, 2015, original scientific article Abstract: In order to achieve significant savings in energy and an improved level of thermal comfort in retrofitted existing buildings, specific retrofitting concepts that combine new technologies and design need to be developed and implemented. Large radiant surfaces systems are now among the most promising future technologies to be used both in retrofitted and in new low-energy buildings. These kinds of systems have been the topic of several studies dealing with thermal comfort and energy utilization, but some specific issues concerning their possible use in various concepts for retrofitting are still poorly understood. In the present paper, some results of dynamic simulations, with the transient system simulation tool (TRNSYS) model, of the retrofitted offices equipped with radiant ceiling panels are presented and thoroughly analysed. Based on a precise comparison of the results of these simulations with actual measurements in the offices, certain input data for the model were added, so that the model was consequently validated. The model was then applied to the evaluation of various concepts of building envelopes for office retrofitting. By means of dynamic simulations of indoor environment it was possible to determine the benefits and limitations of individual retrofitting concepts. Some specific parameters, which are relevant to these concepts, were also identified.
Keywords: radiant ceiling panels, heating, cooling, modelling, dynamic simulation, retrofitting concepts
Published in DiRROS: 05.09.2025; Views: 288; Downloads: 166
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