Theoretical Insights into the Antioxidant Activity of Moracin T.

Theoretical Insights into the Antioxidant Activity of Moracin T. Free Radic Res. 2020 Mar 26;:1-25 Authors: Boulebd H Abstract Moracin T is a natural product isolated from Morus mesozygia (Moraceae), which acts as potent antioxidant agent. In the present study, DFT-based computational methods have been performed to evaluate systematically the radical scavenging behavior of this compound. Structural characteristics such as frontier molecular orbitals and molecular electrostatic potential mapping have been investigated. Thermodynamic parameters related to the three main antiradical mechanisms, hydrogen atom transfer (HAT), sequential electron transfer proton transfer (SETPT) and sequential proton loss electron transfer (SPLET) have been studied. In addition, two variants of SETPT mechanism namely sequential proton loss hydrogen atom transfer (SPLHAT) and double sequential proton loss electron transfer (D-SPLET) have been investigated. The reaction of Moracin T with hydroperoxyl radical (HOO•), as representative reactive oxygen species, were also studied. The obtained results are of great significance in better understanding the chemical mechanism of the radical-scavenging action and open new perspectives for the design of new potent antioxidant agents. PMID: 32216486 [PubMed - as supplied by publisher]
Source: Free Radical Research - Category: Research Tags: Free Radic Res Source Type: research