Mechanism of traditional Chinese medicine in the treatment of ischemic stroke by intervening ferroptosis pathway based on molecular target prediction and bioinformatics

Abstract

Abstract Objective The study employed bioinformatics, molecular docking, and molecular dynamics techniques to identify genes and targets involved in ischemic stroke through the ferroptosis pathway. Methods Gene data from the Gene Expression Omnibus (GEO) and FerrDb platform were integrated and analyzed, resulting in 410 related genes. After differential analysis and RF algorithm sorting, nine key genes were identified, showing significant correlation with immune cells and inflammatory factors. Results Traditional Chinese medicine (TCM) components corresponding to these genes were screened using Symptom Mapping, yielding 445 TCMs and 1799 small molecule ligands. Molecular docking validated 10,850 active ingredient-target combinations, with ECH1-118705169 and ECH1-Kaempferol-3,7-O-bis-alpha-L-rhamnoside exhibiting stable binding in molecular dynamics simulations. Conclusion The study concluded a substantial correlation between ferroptosis and ischemic stroke, highlighting TCMs' role in regulating liver, lung, stomach, and spleen functions to interfere with ferroptosis. Notably, bitter and cold medicines, followed by sweet and warm products, play significant roles in heat clearing, detoxification, and inhibiting lipid peroxidation or inflammation. The stable binding of specific TCM components suggests further exploration of their molecular mechanisms. Overall, these findings serve as a valuable reference for developing curative strategies and advancing traditional Chinese medicine research.