Study on mechanism of Miao medicine Xinnao Liantong capsule in treatment of myocardial ischemia diseases based on network pharmacology and molecular docking

To explore the mechanism of Miao Medicine Xinnao Liantong Capsule (XNLTC) in treating myocardial ischemia (MI) using network pharmacology and molecular docking techniques. Active components of XNLTC were screened from the TCMSP, TCMBANK, and HERB databases, followed by target prediction using SwissTargetPrediction. MI-related targets were obtained from the GEO, GeneCards, and OMIM databases. A "herb-active components-intersection targets" network was constructed, and protein-protein interaction analyses were performed using Cytoscape and STRING. Functional enrichment analyses were performed using DAVID, and molecular docking was employed to validate core component-target interactions. Network analysis revealed 282 bioactive components in XNLTC interacting with 1,131 targets and 3,232 MI-related targets. Seven core components (quercetin, eleutheroside B, rutin, puerarin, polydatin, salvianolic acid B, and scutellarin) and six key targets (AKT1, SRC, STAT3, MAPK1, and MAPK3) were identified. Pathway analysis demonstrated significant modulation of lipid metabolism and atherosclerosis, apoptosis, as well as fluid shear stress and atherosclerosis signaling pathways. All binding energies were less than −5.0 kcal/mol, confirming stable molecular interactions. XNLTC exerts therapeutic effects against MI by modulating key pathways, including lipid metabolism and atherosclerosis, apoptosis, and fluid shear stress and atherosclerosis. These findings validate its clinical potential and provide mechanistic insights into the applications of traditional medicine.