Dissection of effect mechanisms of Kudiezi injection against myocardial ischemia based on virtual screening and systems pharmacology approach

Background: Kudiezi (KDZ) injection, a Chinese medicine preparation, has been widely used for the treatment of myocardial injury in recent years. However, the knowledge of the molecular mechanisms is limited to support its clinical application. It is of great importance to explore the underlying mechanisms of this preparation. Methods In this research, the 10 main ingredients in this injection were identified firstly by HPLC-Q-TOF-MS. Afterwards, virtual screening and an integrated systems pharmacology approach combined with molecular docking (molecular docking software: Sybyl-X 1.3 and Autodock vina) were adopted to predict its therapeutic mechanisms. Results 7 proteins targets and 9 KEGG pathways, possessing highly relevance to the therapeutic effects of KDZ against MI, were predicted reasonably. The systems analysis suggested that KDZ injection could exert its therapeutic effects against myocardial ischemia possibly through multi-targets including EGFR, MAPK10, SRC, et al, and multi-pathways referring to MAPK, Focal adhesion, Complement and coagulation cascades, Fluid shear stress and atherosclerosis, etc. Conclusion This research provided a scientific basis to clarify the comprehensive pharmacological mechanism of KDZ injection acting on MI, and could provide valuable clues on considering the active ingredient KDZ-6 as a multi-targets leading compound.