Traditional Chinese Medicinal (TCM) compounds provide a plethora of natural chemiome for structure based novel drug discovery against unexplored targets of important diseases. One such disease is Secondary Spinal cord Injury (SSCI), a condition secondary to initial Spinal cord Injury (SCI) caused by a trauma. In SSCI oxidative stress and inflammation play a pivotal role in aggravating neural damage at the site of trauma. To look into it reactive oxygen species (ROS) inhibition is a good strategy. Our Study here focuses on finding novel ROS inhibitors from in-house TCM compound library using advanced structure based drug discovery methods. From Virtual screening, Molecular Docking, Molecular Dynamics Simulation and MM-PBSA calculations a single ROS inhibitor was proposed for targeting SSCI. Our study provides a platform for future structure based drug discoveries in the field of treating SCI by targeting SSCI pathways.

中药（TCM）化合物为针对重要疾病未开发靶标的基于结构的新药发现提供了大量天然化学组。一种这样的疾病是继发性脊髓损伤（SSCI），这是由创伤引起的继发于初始脊髓损伤（SCI）的继发病症。在SSCI中，氧化应激和炎症在加重创伤部位的神经损伤中起关键作用。研究它对活性氧（ROS）的抑制是一个很好的策略。本文的研究重点是使用基于高级结构的药物发现方法，从内部中药化合物库中寻找新型ROS抑制剂。从虚拟筛选，分子对接，分子动力学模拟和MM-PBSA计算中，提出了一种针对SSCI的ROS抑制剂。