Theoretical insights into the antioxidant activity of moracin T

Moracin T is a natural product isolated from Morus mesozygia (Moraceae), which acts as potent antioxidant agent. In this study, density functional theory-based computational methods have been performed to evaluate systematically the radical scavenging behaviour of this compound. Structural characteristics such as frontier molecular orbitals and molecular electrostatic potential mapping have been investigated. Thermodynamic parameters related to...