MOLECULAR DOCKING ANALYSIS AND DYNAMICS SIMULATION OF SOME ANTIOXIDANT POLYPHENOLS

Abstract

Antioxidant properties of medicinal plants have a very important role in different inflammatory and oxidative stress-related diseases. Superoxide dismutase (SOD), glutathione peroxidase (GPx), and glutathione reductase (GR) are anti-oxidative enzymes and constitute a very important antioxidant defense against oxidative stress. The purpose of the present study was to elucidate how polyphenolic compounds, specifically chlorogenic acid, rosmarinic acid, and quercetol, present in Acanthus balcanicus, Carduus acanthoides, Tamarix ramosissima, Tragopogon pratensis, and Vaccinium myrtillus, interacts with antioxidant enzymes. This research sought to bridge the gap between theoretical predictions and empirical evidence, providing a comprehensive understanding of the antioxidant capabilities of these polyphenols in the context of diabetes-induced oxidative stress. The interaction between antioxidant enzymes and polyphenols was carried out by using Autodock 4.2 software and SIBIOLEAD software. The results show that all polyphenols owned potent antioxidant capacity and can activate SOD, GPx, and GR, the strongest antioxidant activity being attributed to quercetol, followed by chlorogenic acid and rosmarinic acid. Polyphenols studied can be used as lead compounds in future drug development as antioxidant agents in diabetes.