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Comptes Rendus Chimie
Volume 18, n° 5
pages 492-498 (mai 2015)
Doi : 10.1016/j.crci.2014.09.001
Received : 24 July 2014 ;  accepted : 1 September 2014
QSAR of the free radical scavenging potency of selected hydroxybenzoic acids and simple phenolics
 

Miloš Filipović a, Zoran Marković a, , Jelena Đorović b, Jasmina Dimitrić Marković c, Bono Lučić d, Dragan Amić e,
a Department of Chemical-Technological Sciences, State University of Novi Pazar, Vuka Karadžića bb, 36300 Novi Pazar, Serbia 
b Bioengineering Research and Development Center, 34000 Kragujevac, Serbia 
c Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia 
d NMR Center, Rudjer Bošković Institute, PO Box 180, HR-10002 Zagreb, Croatia 
e Faculty of Agriculture, The Josip Juraj Strossmayer University, Kralja Petra Svačića 1d, HR-31000 Osijek, Croatia 

Corresponding author.
Abstract

The quantitative structure–activity relationship (QSAR) of the free radical scavenging potency of 21 selected hydroxybenzoic acids and simple phenolics was examined. We found that descriptors related to the energetics and structural aspects of free radical scavenging processes enable the development of reliable QSAR models that possess better statistical characteristics than the models developed using more than thousand molecular descriptors from the large Dragon set. The lack of standardized antioxidant assays makes the successful use of the QSAR procedure doubtful. However, we showed that by taking into account some driving forces of free radical scavenging and the associated descriptors (bond dissociation enthalpy BDE, proton affinity PA, electron-transfer enthalpy ETE, and the number of vicinal phenolic OH groups, n OHvic ), it is possible to generate fair antiradical QSAR models.

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Keywords : Hydroxybenzoic acids, Phenols, Free radicals, Antiradical activity, Dragon, QSAR, BDE




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