标题：Mining novel natural reactive oxygen species (ROS) inhibitors by targeting Rho Kinase for prevention of secondary spinal cord injury: An in-silico trial using traditional Chinese medicinal compounds
摘要：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.
关键词：Secondary spinal cord injury;Reactive oxygen species;Traditional Chinese medicine;Molecular docking
