Current drug discovery technologies · 2026
Uncovering the Anti-Pleurisy Mechanism of Shizao Decoction via Network Pharmacology and Molecular Docking.
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Huang Shaomin, Zeng Shiyuan, Du Shanshan, Chen Meiling, Zeng Guofang, Lu Haixiao
Аннотация
OBJECTIVE: Shizao Decoction has been clinically applied for the treatment of pleurisy, but the specific biological mechanism underlying its therapeutic effects remains unclear. This study aims to explore the potential therapeutic targets and underlying mechanisms of Shizao Decoction in treating pleurisy by combining network pharmacology and molecular docking approaches.
METHODS: The main active components of Shizao Decoction and their corresponding target proteins were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the SwissTargetPrediction databases, while pleurisy-associated targets were retrieved from the GeneCards database. Overlapping common targets were identified and visualized with a Venn diagram. STRING platform was employed to construct the Protein-Protein Interaction (PPI) network, DAVID database for Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, and Cytoscape software to build the "drug-component-target-disease" regulatory network. Molecular docking was performed using AutoDock software, and docking results were visualized using PyMol software.
RESULTS: The core active components of Shizao Decoction include protoporphyrin, isoflavone, genkwanin, hydroxygenkwanin, and luteolin. The key targets are IL-6, TNF, IL-1B, STAT3, IL-2, and NFKB1. GO functional enrichment analysis showed that these targets are mainly involved in immune response, positive regulation of IL-6 production, and negative regulation of apoptosis. KEGG pathways enrichment analysis indicated that the relevant pathways mainly included T cell receptor, Epstein-Barr virus infection, and C-type lectin receptor signaling pathway.
DISCUSSION: This study revealed that Shizao Decoction exerts therapeutic effects on pleurisy through a multi-component, multi-target, and multi-pathway mode of action, which is consistent with the holistic therapeutic concept of Traditional Chinese Medicine (TCM). The identified core components and key targets are closely related to inflammatory responses and immune regulation, which not only provide a solid theoretical basis for the clinical application of Shizao Decoction but also offer new insights into the TCM treatment of pleurisy. Furthermore, the enriched KEGG pathways highlight the potential anti-inflammatory and antiviral mechanisms of Shizao Decoction, which may provide a new direction for the development of novel therapeutic strategies for pleurisy.
CONCLUSION: The active ingredients of Shizao Decoction exert therapeutic effects on pleurisy by modulating T cell receptor and C-type lectin receptor signaling pathways through key targets (IL-6, TNF, IL-1β, STAT3, IL-2, NFKB1). These ingredients directly regulate pleurisy-specific pathophysiological processes, including pleural capillary permeability, inflammatory cell infiltration, and effusion formation, participate in immune responses, and exert anti-inflammatory and antiviral effects. The findings not only clarify the therapeutic mechanism of Shizao Decoction for pleurisy but also provide a theoretical basis for its clinical application and the development of new therapeutic strategies for pleurisy.
METHODS: The main active components of Shizao Decoction and their corresponding target proteins were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the SwissTargetPrediction databases, while pleurisy-associated targets were retrieved from the GeneCards database. Overlapping common targets were identified and visualized with a Venn diagram. STRING platform was employed to construct the Protein-Protein Interaction (PPI) network, DAVID database for Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, and Cytoscape software to build the "drug-component-target-disease" regulatory network. Molecular docking was performed using AutoDock software, and docking results were visualized using PyMol software.
RESULTS: The core active components of Shizao Decoction include protoporphyrin, isoflavone, genkwanin, hydroxygenkwanin, and luteolin. The key targets are IL-6, TNF, IL-1B, STAT3, IL-2, and NFKB1. GO functional enrichment analysis showed that these targets are mainly involved in immune response, positive regulation of IL-6 production, and negative regulation of apoptosis. KEGG pathways enrichment analysis indicated that the relevant pathways mainly included T cell receptor, Epstein-Barr virus infection, and C-type lectin receptor signaling pathway.
DISCUSSION: This study revealed that Shizao Decoction exerts therapeutic effects on pleurisy through a multi-component, multi-target, and multi-pathway mode of action, which is consistent with the holistic therapeutic concept of Traditional Chinese Medicine (TCM). The identified core components and key targets are closely related to inflammatory responses and immune regulation, which not only provide a solid theoretical basis for the clinical application of Shizao Decoction but also offer new insights into the TCM treatment of pleurisy. Furthermore, the enriched KEGG pathways highlight the potential anti-inflammatory and antiviral mechanisms of Shizao Decoction, which may provide a new direction for the development of novel therapeutic strategies for pleurisy.
CONCLUSION: The active ingredients of Shizao Decoction exert therapeutic effects on pleurisy by modulating T cell receptor and C-type lectin receptor signaling pathways through key targets (IL-6, TNF, IL-1β, STAT3, IL-2, NFKB1). These ingredients directly regulate pleurisy-specific pathophysiological processes, including pleural capillary permeability, inflammatory cell infiltration, and effusion formation, participate in immune responses, and exert anti-inflammatory and antiviral effects. The findings not only clarify the therapeutic mechanism of Shizao Decoction for pleurisy but also provide a theoretical basis for its clinical application and the development of new therapeutic strategies for pleurisy.