Abstract:
OBJECTIVE To analyze the material basis and rule of herbs in the regulation of ferroptosis.
METHODS The target of ferroptosis was collected by integrating the Kyoto encyclopedia of genes and genomes database(KEGG) and Genomes human gene database(Genecards), the ingredient and herbs of traditional Chinese medicine system pharmacology platform was selected by the use of druglike ≥ 0.18. The target-compound network, as well as compound-herbs and target-compound-herbs network were constructed. Docking between targets that degree ranked top 4 and candidate compounds was performed by the online molecular docking platform(Systems Dock Web Site) to verify the relationship of target-compound network and further exploit the new compound target combinations. By querying the information of the property and flavor to analyzing the rules of all herbs.
RESULTS A total of 65 targets for ferroptosis were obtained. Fifteen targets were matched to compounds, 35 candidate compounds and 301 herbs were collected. Molecular docking results showed that the binding activity in the compound-target network was better. There were 72 potential drug-targets relationships that associated with the top 4 targets of the degree, and there were 3 combinations of docking scores over the compound-target network. Frequency statistics found that the traditional Chinese medicine which could interfere with ferroptosis was mainly bitter and acrid, distribute to liver, lung channel.
CONCLUSION This study systematically analyzes the material molecules of Chinese medicine intervention for ferroptosis, summarized the general rules of herbs, and provides ideas for clinical application of integrated Chinese and western medicine and the drugs development of ferroptosis intervention.