Amit Kumar, A K Bhagi, Navneet Manav
ABSTRACT
Naturally occurring polyphenolics are important compounds and with antioxidative pathways can play important role in the inhibition of the oxidative damage of the bio molecules. Rosmarinic acid and Aloe emodin have important roles in this regard. In the present study a quantitative analysis of the antioxidant activity of Rosmarinic acid and Aloe emodin compounds obtained from Rosmery and Aloe vera plants, respectively, has been obtained by the determination of the structures, energetics and global reactivity descriptors in both neutral and charged states using Density Functional Theory. The present study is an important step for complete understanding of the structure property relationship towards establishing the antioxidant mechanism of these compounds.
Keywords : ROS, Antioxidant, Rosmarinic Acid, Aloe Emodin, Density Functional Theory.