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

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