[Simulation and Prediction of Material Foundation of Rhei Radix et Rhizoma for Ischemic Stroke Based on Molecular Docking Technology].

ABSTRACT

OBJECTIVE: To apply molecular docking technology for virtual screening of active molecules of Rhei Radix et Rhizoma, and to explore the effective substances. METHODS: 21 key targets proteins related with cerebral ischemia with 52 compounds of Rhei Radix et Rhizoma based on molecular docking technology were combined to select active small molecules. Meanwhile, multi-component protein target network was established by software Cytoscape 2. 8. 1. RESULTS: It was identified that 23 of those compounds had strong interactions with no less than 10 targets by virtual screening of molecular docking. CONCLUSION: The method of virtual screening based on molecular docking can be used to find the active components of Rhei Radix et Rhizoma in treatment of cerebral ischemia. It provides the reference for research on multi-targets of Chinese medicine compound.