Kinetic study of antioxidant potency of polyphenols


Zodpovedný riešiteľ: Cagardová Denisaais profil
Identifikátor: 3KINAOX

Anotácia
Theoretical approach and DFT calculations to study kinetics and thermodynamics of antioxidant potency of natural polyphenolic compounds - research of mechanisms underlying antioxidant potency. Study of thermodynamics and kinetics can give a deeper insight and understanding of antioxidative potency of a compound and its ability to inactivate a free radical.

Referencia
[1] Amić, Ana; Milenković, Dejan; Marković Zoran; Cagardová, Denisa; Rodriguez-Guerra Pedregal, Jaime; Dimitrić Marković, Jasmina. Impact of the phenolic O−H vs C-ring C−H bond cleavage on the antioxidant potency of dihydrokaempferol. New Journal of Chemistry, (2021), DOI: 10.1039/d1nj00690h.
[2] Amić, Ana; Milenković, Dejan; Dimitrić Marković, Jasmina; Marković Zoran. Do Equol’s C-ring Hydrogens Contribute to Free Radical Scavenging? Journal of the Serbian Society for Computational Mechanics, special issue (2020), 45, 58.
[3] Milenković, Dejan; Dimić, Dušan; Avdović, Edina; Amić, Ana; Dimitrić Marković, Jasmina; Marković, Zoran. Advanced oxidation process of coumarins by hydroxyl radical: Towards the new mechanism leading to less toxic products. Chemical engineering journal, 395 (2020), 124971, 13.
[4] Avdović, Edina; Milanović, Žiko; Živanović, Marko; Šeklić, Dragana; Radojević, Ivana; Čomić, Ljiljana; Trifunović, Srećko; Amić, Ana; Marković, Zoran. Synthesis, spectroscopic characterization, biological activity, DFT and molecular docking study of novel 4-hydroxycoumarine derivatives and coresponding palladium(II) complexes. Inorganica chimica acta, 504 (2020), 119465, 9.
[5] Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina M.; Milenković, Dejan; Stepanić, Višnja. Antioxidative potential of ferulic acid phenoxyl radical. Phytochemistry, 170 (2020), 112218, 8 doi:10.1016/j.phytochem.2019.112218.

Štatistika za obdobie:

Spotrebovaný strojový čas: 110 507 [h]

3KINAOX - Kinetic study of antioxidant potency of polyphenols

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Spotrebovaný čas v aplikáciach
AplikáciaStrojový čas[1]
Gaussian 09110 507 h




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We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European region development funds, ERDF), for the computational time and resources made available.
© 2013 Slovenská technická univerzita v Bratislave,  Centrum výpočtovej techniky, Vazovova 5, 812 43 Bratislava, HPC-Team: hpc [at] stuba.sk