Ascorbyl radical is often used as a biomarker of oxidative stress in human organism. It is a product of the antioxidant activity of ascorbic acid and it is not expected to react further with biologically important molecules. For the first time, the reactivity of catecholamines and their precursors was investigated theoretically and experimentally t...

By DUŠAN DIMIĆ, ĐURA NAKARADA, MILOŠ MOJOVIĆ, JASMINA DIMITRIĆ MARKOVIĆ

In the current study, the interaction mechanisms between protonated neurotransmitters: octopamine (4-(2-amino-1-hydroxyethyl)phenol) and norepinephrine (4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol) with the β-1 adrenergic receptor (β1AR) were examined by molecular docking, molecular dynamics (MD) simulations and MM/PBSA free energy ca...

By ŽIKO MILANOVIĆ, DUŠAN DIMIĆ, JASMINA DIMITRIĆ MARKOVIĆ, MARIJANA STANOJEVIĆ-PIRKOVIĆ, EDINA AVDOVIĆ, ZORAN MARKOVIĆ

Antioxidant activity represents one of the important features of phenolic acids, such as hydroxyderivatives of cinnamic acid. However, in the case of cis-cinnamic acid derivatives, corresponding thermochemistry data can be still considered scarce. This work is focused on the two most relevant mechanisms of primary antioxidant action in gas-phase, n...

By MONIKA BIELA, PETER POLIAK, ANDREA KLEINOVÁ, VLADIMÍR LUKEŠ, ERIK KLEIN

The relationship between the resolvent and Estrada indices for the alkanes has been recently demonstrated. That relationship involved the first Zagreb index besides these two eigenvalue-based molecular descriptors. In this paper, the quality of the correlation is tested in the case of isomeric benzenoid hydrocarbons, where the first Zagreb index is...

By IZUDIN REDŽEPOVIĆ, BORIS FURTULA

Free radical scavenging potency of physiologically active equol molecule, derived by gut microbiota from soy isoflavone daidzein, was investigated by using M06-2X/6-311++G(d,p) level of theory, accompanied with the TST and Eckart tunneling corrections for the estimation of rate constants. Phenolic hydrogens of equol are recognized as much more abst...

By ANA AMIĆ, DEJAN MILENKOVIĆ, JASMINA DIMITRIĆ MARKOVIĆ, ZORAN MARKOVIĆ

The antioxidant activity of cynodontin was studied in the absence and the presence of free radical species. This in silico study was performed in water and benzene, with the aim to simulate polar and non-polar environment. To determine the most probable mechanism of antioxidant action, density functional theory (DFT) was employed. The change in rea...

By JELENA ĐOROVIĆ, MARKO ANTONIJEVIĆ, ZORAN MARKOVIĆ

The antioxidant activity of bergaptol (4-hydroxyfuro[3,2-g]chromen-7-one, BER) and xanthotoxol (9-hydroxyfuro[3,2-g]chromen-7-one, XAN) was investigated in water and benzene, as solvents. For this purpose, the density functional theory (DFT) was used. The free radical scavenging potency of investigated compounds towards different reactive oxygen sp...

By ŽIKO MILANOVIĆ, MARKO ANTONIJEVIĆ, JELENA ĐOROVIĆ, DEJAN MILENKOVIĆ

In the present paper, M05-2X/6-311+G(d,p) level of theory was used to investigate antiradical activity of cyanidin towards highly damaging radical species (.OH, .OCH3, .OOH and .OOCH3). The applied method successfully reproduces the values of reaction enthalpies (ΔHBDE, ΔHIP, and ΔHPA). These parameters are important to determine ...

By DEJAN MILENKOVIĆ, JELENA ĐOROVIĆ, EDINA AVDOVIĆ, ŽIKO MILANOVIĆ, MARKO ANTONIJEVIĆ