Network Pharmacology and Molecular Docking Analysis of Shufeiya Recipe in the Treatment of Pulmonary Hypertension

Abstract

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.