Elucidating the therapeutic potential of Crocus sativus L. residues against myocardial infarction via UPLC-MS, network pharmacology, and molecular dynamics simulations

The objective of this study was to elucidate the chemical composition of Crocus sativus L. residue and its potential therapeutic mechanism in myocardial infarction. The chemical composition was determined by UHPLC-Q Exactive HFX technique and a total ion flow map was constructed. Five core components and their 295 potential targets were identified by ADMET screening and network pharmacological analysis. A comparison with myocardial infarction-related genes identified 48 shared targets, which were then analyzed using network maps. GO and KEGG enrichment analyses showed that these targets were involved in numerous biological processes, molecular functions, cellular compositions, and information pathways. The key genes were then screened by machine learning, and the binding ability of the core components to the key target proteins was verified by molecular docking. Finally, molecular dynamics simulations confirmed their stability and affinity. The study systematically elucidated the chemical composition and multi-targeting mechanism of Crocus sativus L. residues, providing the theoretical basis and candidate components for its development as a novel therapeutic drug for myocardial infarction.