AN EXPERIMENTAL AND THEORETICAL STUDY OF THE REACTIVITY OF SELECTED CATECHOLAMINES AND THEIR PRECURSORS TOWARDS ASCORBYL RADICAL
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
THE INTERACTION OF PROTONATED OCTOPAMINE AND NOREPINEPHRINE WITH Β1-ADRENERGIC RECEPTOR: MOLECULAR DOCKING AND DYNAMICAL SIMULATION
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
DO EQUOL’S C-RING HYDROGENS CONTRIBUTE TO FREE RADICAL SCAVENGING?
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