کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
170302 458385 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
QSAR of the free radical scavenging potency of selected hydroxybenzoic acids and simple phenolics
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
QSAR of the free radical scavenging potency of selected hydroxybenzoic acids and simple phenolics
چکیده انگلیسی

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, nOHvic), it is possible to generate fair antiradical QSAR models.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 18, Issue 5, May 2015, Pages 492–498
نویسندگان
, , , , , ,