Objective: This study is aimed at exploring the molecular mechanism of Shufeiya recipe in the treatment of pulmonary hypertension (PH) using network pharmacology and molecular docking analysis.
Methods: Active components and their target proteins in the recipe were screened using the TCMSP database. PH-related core proteins were screened using GeneCards, STRING database, and Cytoscape-v3.8.2. Common proteins were obtained by intersection of the target proteins of these recipe active components and pH-related core proteins. Rx64 4.0.2 software was used to perform GO functional enrichment analysis and KEGG pathway enrichment analysis on the common proteins to obtain pathway-enriched proteins, and then core enriched proteins were further screened. We analyzed the relationship between the active components and pathway-enriched proteins using Cytoscape-v3.8.2. AutoDock Vina was used to dock their core proteins into the components.
Results: Shufeiya recipe contained 67 active components. 61 common proteins of the target proteins of the active components and PH-related core proteins were obtained. The treatment involved both functional and pathway regulations. The core pathway-enriched proteins were prostaglandin G/H synthase 2 (PTGS2), epidermal growth factor receptor (EGFR), and RAC-alpha serine/threonine-protein kinase (AKT1), and their binding energies to the corresponding components were all less than -5 kJ•mol-1.
Conclusion: It was found that the main mechanism might be the active components acting on the core pathway-enriched proteins to regulate related signaling pathways, thereby playing roles in anticoagulation, vasodilation, anti-PASMC proliferation, promotion of PAECs apoptosis, inhibition of oxidative stress, and anti-inflammatory effects.
Copyright © 2022 Zeyu Zhang et al.