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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/2072
Title: A thermodynamic and kinetic HO radical scavenging study and protein binding of baicalein
Authors: Milenković, Dejan
Dimić, Dušan 
Avdović, Edina
Simijonović, Dušica
Vojinović, Radiša
Marković, Zoran
Keywords: DFT;HAT;Molecular Docking;RAF;SPLET;Thermodynamic and kinetic
Issue Date: 1-Oct-2023
Journal: Journal of Chemical Thermodynamics
Abstract: 
Baicalein (BOH) is an essential flavone molecule with proven significant scavenging activity towards various reactive species, although the actual mechanism has not been fully elucidated. Three common mechanisms: Hydrogen Atom Abstraction (HAA), Radical Adduct Formation (RAF), and Electron Transfer (EA), for the reaction between BOH and HO• have been investigated thermodynamically and kinetically ...
Baicalein (BOH) is an essential flavone molecule with proven significant scavenging activity towards various reactive species, although the actual mechanism has not been fully elucidated. Three common mechanisms: Hydrogen Atom Abstraction (HAA), Radical Adduct Formation (RAF), and Electron Transfer (EA), for the reaction between BOH and HO• have been investigated thermodynamically and kinetically in water and penthylethanoate. Based on the pKa values of BOH, the percentages of various acid-base species were estimated and subsequently incorporated into the described procedures. Changes in Gibbs free energy of HAA reactions demonstrated the spontaneity of hydrogen transfer from each OH group of BOH with reaction rates of 1.8 × 107 and 7.5 × 104 M−1 s−1. This process occurred through Proton Coupled-Electron Transfer (PCET) mechanism. Reactions involving RAF processes were operable in six places, with rate constants ranging from 4.8 × 104 to 3.0 × 108 M−1 s−1. Reaction rates calculated for electron transfer from anionic species (BO-) were the kinetically most favorable reaction pathway of the order of 109 M−1 s−1, which unequivocally shows that these reactions are diffusion controlled. These results shed new light on BOH chemistry and its possible medical use. The molecular docking analysis was performed to identify the inhibition potency of the baicalein-anion against Glyoxalase I (GLOI) receptor. This study demonstrated that molecular docking analysis is an important tool for evaluating the interactions of biologically significant compounds, particularly their many acid-base forms.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/2072
ISSN: 00219614
DOI: 10.1016/j.jct.2023.107110
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry

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