Abstract

IN-SILICO ANALYSIS OF CHEMICAL CONSTITUENTS OF HORDEUM VULGARE SEEDS TO ASCERTAIN ANTIOXIDANT PROPERTIES

Dishank K. Patel*, Shruti D. Mistry*, Dr. Vishalkumar Modi and Swati Khare

ABSTRACT

Antioxidants are important determinants of oxidative stress in the body. They can be used in prophylaxis of many diseases like diabetes, neurodegenerative and cardiovascular diseases, and cancer. Barley is a cereal grain having potent antioxidant properties. The active antioxidant chemical constituents of barley have been identified and analysed its interaction with various protein receptors responsible for reducing oxidative stress viz. Cytochrome P450, Myeloperoxidase, NADPH oxidase and Peroxiredoxin by using the Computer Aided Drug Design approach. This is an in-silico approach that comprises virtual screening and molecular docking by using various software. 8,5’-DiFA, Cyanidin 3-glucoside, Pelargonidin 3-glucoside, Petunidin-3 glucoside, Proanthocyanidin and Syringaresinol are the ligands having a high binding affinity with all receptors. Proanthocyanidin was found to be the most efficacious constituent from Barley, which gives the largest negative binding affinity (ΔG) values among all constituents.

Keywords: Barley, Antioxidants, Oxidative stress, Docking, Binding affinity, Proanthocyanidin.