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 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 SPLET 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, was 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.

莫拉辛T是从桑属介酶中分离出来的天然产物（桑科），作为有效的抗氧化剂。在这项研究中，已经进行了基于密度泛函理论的计算方法，以系统地评估该化合物的自由基清除行为。研究了诸如前沿分子轨道和分子静电势图的结构特征。研究了与三个主要反自由基机理有关的热力学参数，氢原子转移（HAT），顺序电子转移质子转移（SETPT）和顺序质子损失电子转移（SPLET）。此外，还研究了SPLET机制的两个变体，即顺序质子损失氢原子转移（SPLHAT）和双重顺序质子损失电子转移（D-SPLET）。moracin T与氢过氧自由基（HOO ^•），作为代表性的活性氧，也进行了研究。所得结果对更好地理解自由基清除作用的化学机理具有重要意义，并为新型强力抗氧化剂的设计开辟了新的前景。