1. Application of Virtual Reality in Chemistry and Chemical Engineering : magistrsko deloMaj Virant, 2024, master's thesis Abstract: The aim of the Master’s thesis was to evaluate the current and potential applications of virtual reality technology in chemistry and chemical engineering, as well as to evaluate the use of virtual reality for educational purposes. First, we made an overview of the numerous applications of the virtual reality technology with a specific focus on its current use in the chemistry and chemical engineering fields, including research and educational environments as well as industrial applications. It was found that the use of virtual reality technology is growing in all areas, with training, remote collaboration, and interactive learning being the most prominent fields.
To assess the effectiveness of virtual reality as an educational tool, we performed a study with second year students of Chemistry and Chemical Engineering programs at the Faculty of Chemistry and Chemical Engineering, University of Maribor. Students were divided into two groups, one undertaking a training on the proper use of fume hoods in virtual reality and the other group performing the same training in a real chemical laboratory. Students from both groups took a knowledge evaluation test and a personal experience survey after the training. The test results have shown that virtual reality can be just as effective or potentially even more effective than conventional training in the chemical laboratory. The average score of the virtual reality group was 2.5% higher than that of the group performing conventional training in a chemical laboratory, although we did not confirm a statistically significant difference between the scores.
We also prepared a personal experience survey to evaluate the students’ personal experience and interest in using virtual reality as an educational tool. It was observed that there is a lot of enthusiasm from the students for the use of virtual reality technology and that the group performing the training in virtual reality reported a significantly better subjective experience scores, and due to fewer reported distractions remained more focused on the training content compared to the group that underwent the training in a real chemical laboratory.
The results of the Master’s thesis suggest that virtual reality presents an effective alternative to traditional live training methods. Future research should be conducted with larger groups focusing especially on the long-term retention of the acquired knowledge and on the application in real-world scenarios, such as laboratory exercises, device training, and safety procedures training, to fully reveal the potential of virtual reality for educational purposes.
Keywords: virtual reality technology, Meta Quest, correct use of fume hoods in virtual reality, correct use of fume hoods in a chemical laboratory, R programming language
Published in DKUM: 20.11.2024; Views: 0; Downloads: 0 |
2. QM-CSA: a novel quantum mechanics-based protocol for evaluation of the carcinogen-scavenging activity of polyphenolic compoundsVeronika Furlan, Jelena Tošović, Urban Bren, 2024, original scientific article Abstract: In this study, a novel quantum mechanics-based protocol for the evaluation of carcinogenscavenging activity (QM-CSA) is developed. The QM-CSA protocol represents a universal and
quantitative approach to evaluate and compare the activation-free energies for alkylation reactions
between individual polyphenolic compounds and chemical carcinogens of the epoxy type at physiological conditions by applying two scales: the absolute scale allowing for the comparison with
guanine and the relative scale allowing the comparison with glutathione as a reference compound.
The devised quantum mechanical methodology was validated by comparing the activation-free
energies calculated with 14 DFT functionals in conjunction with two implicit solvation models (SMD
and CPCM) and the experimental activation-free energies for reactions between nine investigated
chemical carcinogens and guanine. According to the obtained results, the best agreement with experimental data was achieved by applying DFT functionals M11-L and MN12-L in conjunction with the
flexible 6-311++G(d,p) basis set and implicit solvation model SMD, and the obtained uncertainties
were proven to be similar to the experimental ones. To demonstrate the applicability of the QM-CSA
protocol, functionals M11-L, and MN12-L in conjunction with the SMD implicit solvation model were
applied to calculate activation-free energies for the reactions of nine investigated chemical carcinogens
of the epoxy type with three catechins, namely EGCG, EGC, and (+)-catechin. The order of CSA in
this series of catechins in comparison to guanine and glutathione was determined as (+)-catechin >
EGC > EGCG. The obtained results, for the first time, demonstrated the evaluation and comparison
of CSA in a series of selected catechins with respect to glutathione and guanine. Moreover, the
presented results provide valuable insights into the reaction mechanisms and configurations of the
corresponding transition states. The novel QM-CSA protocol is also expected to expand the kinetic
data for alkylation reactions between various polyphenolic compounds and chemical carcinogens of
the epoxy type, which is currently lacking in the scientific literature
Keywords: activation-free energies, chemical carcinogens, polyphenols, guanine, glutathione, quantum mechanical calculations, M11-L and MN12-L DFT functionals
Published in DKUM: 04.09.2024; Views: 39; Downloads: 18
 Full text (10,13 MB) |
3. A monocarbonyl curcuminoid derivative inhibits the activity of human glutathione transferase A4-4 and chemosensitizes glioblastoma cells to temozolomideSteliana Tsouri, Evanthia Tselo, Georgios E. Premetis, Veronika Furlan, Panagiota D. Pantiora, Barbara Mavroidi, Dimitris Matiadis, Maria Pelecanou, Anastassios C. Papageorgiou, Urban Bren, Marina Sagnou, Nikolaos E. Labrou, 2024, original scientific article Keywords: chemosensitization, chemoresistance, curcumin, glioblastoma, human glutathione transferase A4-4, ellagic acid, monocarbonyl curcumin derivatives, GST inhibition, temozolomide sensitization
Published in DKUM: 23.08.2024; Views: 66; Downloads: 9
Full text (2,60 MB) |
4. |
5. Računalniško modeliranje antikarcinogenih učinkov naringenina : diplomsko delo univerzitetnega študijskega programa I. stopnjeLamija Ahmetović, 2024, undergraduate thesis Abstract: Naringenin je biološko aktiven polifenol iz citrusov z različnimi koristnimi učinki za človeško zdravje. Nedavna znanstvena literatura poroča, da naringenin lahko zavira razvoj in napredovanje tumorjev, kar kaže na njegov potencial za zdravljenje različnih vrst raka.
To diplomsko delo je osredotočeno na naringenin v vlogi polifenolnega lovilca devetih končnih kemijskih karcinogenov, in sicer aflatoksin B1 ekso-8,9-epoksida, 2-cianoetilen oksida, etilen oksida, glicidamida, kloroetilen oksida, vinilkarbamat epoksida, stiren oksida, propilen oksida in β-propiolaktona. Cilj je izračunati aktivacijske proste energije in razjasniti molekularne mehanizme reakcij alkilacije naringenina z obravnavanimi genotoksičnimi kemijskimi karcinogeni z uporabo kvantno-mehanske metode Hartree-Fock v kombinaciji z dvema fleksibilnima baznima setoma 6-31G(d) in 6-311++G(d,p). Izračune aktivacijskih prostih energij smo izvedli na superračunalniški gruči VRANA s programom Gaussian 09 v vakuumu in z uporabo dveh implicitnih modelov topil: modela polarizabilnega kontinuuma in Langevinovih dipolov. Za oceno učinkovitosti naringenina kot polifenolnega lovilca smo izračunane aktivacijske proste energije v kombinaciji z modeli topil primerjali z eksperimentalnimi vrednostmi aktivacijskih prostih energij med istimi končnimi kemijskimi karcinogeni in najbolj reaktivno DNK bazo gvaninom.
Rezultati kažejo na učinkovitost naringenina kot polifenolnega lovilca šestih končnih kemijskih karcinogenov, pri čemer najbolj izstopajo β-propiolakton, vinilkarbamat epoksid in propilen oksid. Znaten antikarcinogeni potencial je naringenin izkazal tudi kot lovilec kloroetilen oksida, aflatoksin B1-ekso-8,9-epoksida in etilen oksida, v primeru katerih so bile izračunane aktivacijske proste energije podobne z eksperimentalno določenimi vrednostmi. V primeru 2-cianoetilen oksida, glicidamida in stiren oksida zaščitne lastnosti naringenina niso tako izrazite, saj so bile izračunane aktivacijske proste energije višje v primerjavi z eksperimentalno določenimi vrednostmi za gvanin.
Trdno verjamemo, da je diplomsko delo razjasnilo zapletene molekularne mehanizme naringenina in bo imelo velik vpliv na nadaljnje računalniške in eksperimentalne študije njegovih antikarcinogenih učinkov.
Keywords: naringenin, flavanoni, končni kemijski karcinogeni, aktivacijske proste energije, kvantno-mehanski izračuni, metoda Hartree-Fock, implicitni solvatacijski modeli
Published in DKUM: 15.07.2024; Views: 145; Downloads: 84
Full text (4,21 MB) |
6. Helichrysum italicum : From Extraction, Distillation, and Encapsulation Techniques to Beneficial Health EffectsVeronika Furlan, Urban Bren, 2023, review article Abstract: Helichrysum italicum (family Asteraceae), due to its various beneficial health effects, represents an important plant in the traditional medicine of Mediterranean countries. Currently, there is a renewed interest in this medicinal plant, especially in investigations involving the isolation and identification of its bioactive compounds from extracts and essential oils, as well as in experimental validation of their pharmacological activities. In this paper, we review the current knowledge on the beneficial health effects of Helichrysum italicum extracts, essential oils, and their major bioactive polyphenolic compounds, ranging from antioxidative, anti-inflammatory, and anticarcinogenic activities to their antiviral, antimicrobial, insecticidal, and antiparasitic effects. This review also provides an overview of the most promising extraction and distillation techniques for obtaining high-quality extracts and essential oils from Helichrysum italicum, as well as methods for determining their antioxidative, antimicrobial, anti-inflammatory, and anticarcinogenic activities. Finally, new ideas for in silico studies of molecular mechanisms of bioactive polyphenols from Helichrysum italicum, together with novel suggestions for their improved bioavailability through diverse encapsulation techniques, are introduced.
Keywords: Helichrysum italicum, polyphenolic compounds, biological effects, extraction methods, distillation methods, encapsulation methods
Published in DKUM: 15.03.2024; Views: 327; Downloads: 15
Full text (2,78 MB)
This document has many files! More... |
7. Monocarbonyl Curcumin Analogues as Potent Inhibitors against Human Glutathione Transferase P1-1Panagiota D. Pantiora, Veronika Furlan, Dimitris Matiadis, Barbara Mavroidi, Fereniki Perperopoulou, Anastassios C. Papageorgiou, Marina Sagnou, Urban Bren, Maria Pelecanou, Nikolaos E. Labrou, 2023, original scientific article Abstract: The isoenzyme of human glutathione transferase P1-1 (hGSTP1-1) is involved in multi-drug resistance (MDR) mechanisms in numerous cancer cell lines. In the present study, the inhibition potency of two curcuminoids and eleven monocarbonyl curcumin analogues against hGSTP1-1 was investigated. Demethoxycurcumin (Curcumin II) and three of the monocarbonyl curcumin analogues exhibited the highest inhibitory activity towards hGSTP1-1 with IC50 values ranging between 5.45 1.08 and 37.72 1.02 M. Kinetic inhibition studies of the most potent inhibitors demonstrated that they function as non-competitive/mixed-type inhibitors. These compounds were also evaluated for their toxicity against the prostate cancer cells DU-145. Interestingly, the strongest hGSTP1-1 inhibitor, (DM96), exhibited the highest cytotoxicity with an IC50 of 8.60 1.07 M, while the IC50 values of the rest of the compounds ranged between 44.59–48.52 M. Structural analysis employing molecular docking, molecular dynamics (MD) simulations, and binding-free-energy calculations was performed to study the four most potent curcumin analogues as hGSTP1-1 inhibitors. According to the obtained computational results, DM96 exhibited the lowest binding free energy, which is in agreement with the experimental data. All studied curcumin analogues were found to form hydrophobic interactions with the residue Gln52, as well as hydrogen bonds with the nearby residues Gln65 and Asn67. Additional hydrophobic interactions with the residues Phe9 and Val36 as well as – stacking interaction with Phe9 contributed to the superior inhibitory activity of DM96. The van derWaals component through shape complementarity was found to play the most important role in DM96-inhibitory activity. Overall, our results revealed that the monocarbonyl curcumin derivative DM96 acts as a strong hGSTP1-1 inhibitor, exerts high prostate cancer cell cytotoxicity, and may, therefore, be exploited for the suppression and chemosensitization of cancer cells. This study provides new insights into the development of safe and effective GST-targeted cancer chemosensitizers.
Keywords: curcuminoids, curcumin analogues, human glutathione transferase P1-1 (hGSTP1-1), glutathione transferase, enzyme inhibition, multi-drug resistance
Published in DKUM: 12.03.2024; Views: 288; Downloads: 13
Full text (3,54 MB)
This document has many files! More... |
8. Vpeljava digitalnih delovnih nalogov v Vulkanizerstvo Furlan d.o.o. : diplomsko deloMatic Furlan, 2022, undergraduate thesis Abstract: Diplomsko delo govori o procesni problematiki v storitvenem podjetju in ugotavlja kakšni so potenciali ter možne variantne rešitve za izboljšavo. Središče naloge je vpeljava digitalnih delovnih nalogov, kateri so ključni za učinkovito delovanje celotnega procesa. S pomočjo znanstveno-raziskovalnih metod, je bila izbrana najboljša rešitev za podjetje. Na podlagi tržnih in vrednostnih analiz, pa izbran najboljši produkt, kateri je predlagan za implementacijo. Obravnavana je tudi problematika prerazporeditve delovnih mest in zaposlenih.
Keywords: poslovni procesi, tržna analiza, vrednostna analiza, digitalizacija, prenova poslovnih procesov, delovni nalogi, COMBINEX metoda, 635 metoda, amortizacija
Published in DKUM: 05.03.2024; Views: 320; Downloads: 0 |
9. Mobilni telefon kot dokaz v predkazenskem postopku : diplomsko delo visokošolskega študijskega programa Varnost in policijsko deloMarko Furlan, 2023, undergraduate thesis Abstract: Predmet raziskovanja diplomskega dela je mobilni telefon, katerega storilci kaznivih dejanj, uporabljajo pri izvršitvi kaznivih dejanj, podatki na mobilnem telefonu pa pri preiskavi nato služijo kot ključni dokazi. Do vpogleda v podatke, ki so v mobilnem telefonu, ima pravico policija, vendar le na podlagi pisne izjave lastnika mobilnega telefona, da dovoljuje vpogled in zavarovanje podatkov mobilnega telefona. V kolikor lastnik mobilnega telefona ne dovoljuje vpogleda in zavarovanja podatkov, mora policija oziroma tožilstvo pridobiti odredbo od preiskovalnega sodnika, da lahko vpogled in zavarovanje opravi. Drugače je s podatki, ki jih hrani operater na podlagi telefonske številke naročnika, katere lahko policija pridobi le na podlagi pisne odredbe preiskovalnega sodnika, ki je izdana na upravičeno zahtevo državnega tožilstva, in sicer, če so podani razlogi za sum, da je bilo storjeno, da se izvršuje ali da se pripravlja oziroma organizira kaznivo dejanje, za katero se storilec preganja po uradni dolžnosti in je za odkritje tega kaznivega dejanja ali storilca potrebno pridobiti podatke o prometu v elektronskem komunikacijskem omrežju. V diplomskem delu bomo predstavili, kako lahko mobilni telefon oziroma podatki na njem, služijo kot dokaz v predkazenskem postopku, saj storilci kaznivih dejanj s seboj nosijo mobilne telefone in imajo na njih ključne dokaze. Mobilne telefone policija nato v skladu z zakonom zaseže in izvede preiskovalne ukrepe v skladu z zakonom. Analizirali bomo dva praktična primera, ki sta javno dostopna, kjer je uporaba mobilnega telefona pri izvršitvi kaznivih dejanj služila kot ključen dokaz v predkazenskem in kazenskem postopku (Zakon o kazenskem postopku ZKP, 2021).
Keywords: mobilni telefoni, dokazi, predkazenski postopek, diplomske naloge
Published in DKUM: 05.01.2024; Views: 520; Downloads: 65
Full text (1,25 MB) |
10. The effect of the Ala16Val mutation on the secondary structure of the manganese superoxide dismutase mitochondrial targeting sequenceMatic Broz, Veronika Furlan, Samo Lešnik, Marko Jukič, Urban Bren, 2022, original scientific article Abstract: Manganese Superoxide Dismutase (MnSOD) represents a mitochondrial protein that scavenges reactive oxygen species (ROS) responsible for oxidative stress. A known single nucleotide polymorphism (SNP) rs4880 on the SOD2 gene, causing a mutation from alanine to valine (Ala16Val) in the primary structure of immature MnSOD, has been associated with several types of cancer and other autoimmune diseases. However, no conclusive correlation has been established yet. This study aims to determine the effect of the alanine to valine mutation on the secondary structure of the MnSOD mitochondrial targeting sequence (MTS). A model for each variant of the MTS was prepared and extensively simulated with molecular dynamics simulations using the CHARMM36m force field. The results indicate that the alanine variant of the MTS preserves a uniform α-helical secondary structure favorable for the protein transport into mitochondria, whereas the valine variant quickly breaks down its α-helix. Thus, the alanine MTS represents the more active MnSOD variant, the benefits of which have yet to be determined experimentally.
Keywords: manganese superoxide dismutase, polymorphism rs4880, mutation Ala16Val, molecular dynamics simulations, oxidative stress
Published in DKUM: 21.08.2023; Views: 370; Downloads: 17
Full text (5,14 MB)
This document has many files! More... |
