Laboratory of Synthesis of Molecules with Biological Interest, University of Frères Mentouri Constantine 1, Constantine, Algeria.
Free Radic Res. 2020 Apr;54(4):221-230. doi: 10.1080/10715762.2020.1747616. Epub 2020 Apr 13.
Moracin T is a natural product isolated from (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.
桑辛素 T 是从榕属植物中分离得到的一种天然产物，具有很强的抗氧化活性。在这项研究中，我们采用基于密度泛函理论的计算方法，系统地评估了该化合物的清除自由基活性。我们研究了结构特征，如前线分子轨道和分子静电势映射。还研究了与三种主要的抗自由基机制（氢原子转移（HAT）、连续电子转移质子转移（SETPT）和连续质子丢失电子转移（SPLET）相关的热力学参数。此外，还研究了 SPLET 机制的两种变体，即连续质子丢失氢原子转移（SPLHAT）和双连续质子丢失电子转移（D-SPLET）。还研究了桑辛素 T 与过氧自由基（HOO）的反应，HOO 是代表性的活性氧物种。这些结果对于更好地理解自由基清除作用的化学机制具有重要意义，并为设计新的有效抗氧化剂开辟了新的视角。
