Based on network pharmacology and molecular docking to predict the mechanism of TMDZ capsule in the treatment of IS

Abstract

Background: Ischemic stroke (IS) is the most common cardiovascular and cerebrovascular disease in clinic. Qiangli Tianma Duzhong Capsule (TMDZ capsule) has significant therapeutic effect to IS. Therefore, it is great significance to explore the mechanism of action of TMDZ capsules in the treatment of IS. Methods: The potential active components and possible targets of TMDZ capsule were obtained from TCMSP and The Encyclopedia of Traditional Chinese Medicine databases. IS related targets were collected by Genecard database, OMIM database, TTD database and DisGeNET database. The common target network of drug-diseases was constructed using Cytoscape for visualization analysis. Potential mechanisms were identified through enrichment analysis of gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Three key targets (ALB, TNF, and INS) were selected from the key networks with high correlation scores in PPI for molecular docking, through molecular docking, the interaction between target and protein is visualized. Results: 59 active components and 648 targets of TMDZ capsules and 2286 targets of IS were obtained through database mining. Compound-target network is constructed with 117 nodes and 1185 edges. GO and KEGG suggest that lipids and atherosclerosis, fluid shear forces and atherosclerosis, neurodegenerative pathways – multiple diseases and blood circulation play important roles in the treatment of IS. Conclusions: This study reveals the molecular mechanism of TMDZ capsules in the treatment of IS by integrating molecular docking with a network pharmacological strategy, which not only confirmed the clinical efficacy of TMDZ capsule, but also laid the foundation for further experimental research.