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QSAR of the free radical scavenging potency of selected hydroxybenzoic acids and simple phenolics

Quantitative structure-activity relationship (QSAR) of 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 development of reliable QSAR models which 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 the free radical scavenging and associated descriptors (bond dissociation enthalpy BDE, proton affinity PA, electron transfer enthalpy ETE, and the number of vicinal phenolic OH groups, nOHvic) it is possible to generate fair antiradical QSAR models.

hydroxybenzoic acids; phenols; free radicals; antiradical activity; Dragon; QSAR; BDE

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