Deciphering the structure-property relationship and antioxidant mechanisms of Trehalose-An in-silico approach

Reactive Oxygen Species (ROS) have attracted significant attention among researchers as they play a role in cell death when produced excessively. To address this issue, scientists are actively seeking suitable antioxidants that can counteract the effects of ROS. Trehalose, a disaccharide molecule with eight hydroxyl (-OH) groups, stands out as a promising antioxidant due to its ability to protect against oxidative stress. In order to understand the origins of its antioxidant properties, a comprehensive study utilizing Density Functional Theory (DFT) has been conducted to explore the structure-property relationship of Trehalose. The study examines four well-known mechanisms (HAT, SET, SET-PT, and SPLET) and assesses the feasibility of these mechanisms exhibited by Trehalose. Additionally, the study investigates the inhibitory effect of Trehalose on Xanthine Oxidase (XO) through molecular docking analysis. This research sheds light on the significance of the position of the hydroxyl (-OH) groups in determining the antioxidant properties of Trehalose. The findings of this study have the potential to contribute to the development of efficient antioxidants based on Trehalose.