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

Autori
Filipović, Miloš ; Marković, Zoran ; Đorović, Jelena ; Dimitrić Marković, Jasmina ; Lučić, Bono ; Amić, Dragan

Izvornik
Comptes rendus. Chimie (1631-0748) 18 (2015), 5; 492-498

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA