Mechanism of Shenxiong Glucose Injection against myocardial ischemia-reperfusion injury based on network pharmacology and molecular docking

Abstract

Based on network pharmacology and molecular docking, the mechanism of danshensu and tetramethylpyrazine, the main active components of Shenxiong Glucose Injection(SGI), against myocardial ischemia-reperfusion injury(MIRI) was explored. Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), GeneCards, and Online Mendelian Inheri-tance in Man(OMIM) were used to search the targets of the active components and the disease, and the common targets were screened. The "drug-component-disease-target" network was constructed by Cytoscape, and the protein-protein interaction network was established by STRING, followed by Gene Ontology(GO) term and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment by R software. AutoDock Vina was employed for the molecular docking between active components and core targets. A total of 15 potential targets of danshensu and tetramethylpyrazine against MIRI were screened out, involving the major GO terms of cyclooxyge-nase pathway, extracellular matrix binding, and antioxidant activity, and the main pathways of platelet activation and regulation of lipolysis in adipocytes. Danshensu and tetramethylpyrazine can form stable conformations with core targets prostaglandin G/H synthase 2(PTGS2), vascular endothelial growth factor A(VEGFA), and acetylcholinesterase(ACHE) with low binding energy. This study reflects the multi-component, multi-target, multi-pathway, and synergistic action characteristics of SGI, which provides a theoretical re-ference for further clarifying the anti-MIRI mechanism of SGI.