Discovering the active components of Rosa davurica Pall on ameliorating acute myocardial ischemia based on spectral relationships, network pharmacology, molecular docking and molecular dynamic.

The Rosa davurica Pall (RDP) is a Chinese traditional medicine known for its potential in treating cardiovascular disorders. However, the specific compounds within RDP for its anti-myocardial ischemic activity have not been fully elucidated. The present study was intended to reveal the ameliorate myocardial ischemic component of RDP and to reveal its potential mechanism of action against myocardial ischemia. First, the fingerprints of the six polar components of RDP were established by HPLC, and the ameliorate myocardial ischemic activity of each polar component of RDP was explored using ISO-induced myocardial ischemia mice. Then establish the spectral-effect relationship of RDP using statistical analysis methods to further confirm ameliorate myocardial ischemic activity of RDP. Subsequently, the composition of the optimal polar components was determined using UHPLC-Q-TOF/MS. Then, the mechanism of action of the optimal polar components of RDP against myocardial ischemia was investigated using network pharmacology. After evaluation of the spectral relationship, RDP showed good antioxidant activity as well as ameliorated myocardial ischemic activity. Subsequent studies combined with network pharmacological analysis showed that the 21 compounds in the S4 fraction, exerted their ameliorate myocardial ischemic effects by potentially participating in the IL-17 as well as TNF signaling pathways and by modulating the biosynthesis and degradation of nitrogen oxides. Molecular docking and Molecular dynamic results shown that the optimal monomer, Procyanidin B1, exhibit the best results. This study provides a theoretical basis for the ameliorate myocardial ischemic capacity of RDP and provides a reference for the subsequent study of its pharmacological effects.