Abstract
An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico.
Highlights
Free radicals like superoxide and hydroxyl radicals are generated as a result of partial reduction of molecular oxygen [1]
Models were developed based on the training set and the developed models were used for prediction of test set activity
The major chemometric tools used for the present work include the GFA and G/PLS techniques
Summary
Free radicals (reactive oxygen species) like superoxide and hydroxyl radicals are generated as a result of partial reduction of molecular oxygen [1]. The immune system utilizes these free radicals for detection of foreign invaders or damaged tissues that are needed to be eliminated from the human system [2]. Excessive free radical production resulting from heavy exercise, exposure to environmental pollutants, smoking etc may endanger healthy livelihood through an aggravation of their deleterious effects. Recent research implicates a close association of the free radicals (reactive oxygen species accumulating within the human system) with the etiology and/or progression of a number of diseases as well as aging [3]. Most of the fatal degenerative diseases like Parkinson’s disease [4], atherosclerosis involving cardiovascular damage [5] etc have their origin from the deadly effects of these toxic free radicals. The free radicals are involved in DNA damage [6], induction of lipid peroxidation in cell membranes and inactivation of membrane-bound enzymes
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