Unraveling the pharmacological mechanisms of Shenqi Fuzheng injection in chronic obstructive pulmonary disease: a network pharmacology and molecular docking approach

doi:10.5246/jcps.2024.04.026

Abstract

Abstract:

The Shenqi Fuzheng injection (SFI) represents a traditional Chinese medicine (TCM) formulation integrating Astragalus membranaceus (Huangqi, HQ) and Codonopsis pilosula (Danshen, DS). This investigation delved into elucidating the potential mechanisms and molecular targets of SFI in the context of chronic obstructive pulmonary disease (COPD) through comprehensive network pharmacology and molecular docking analyses. Initially, we probed the databases for potential bioactive compounds of SFI and identified relevant COPD-related target genes. Subsequent analyses, conducted using Cytoscape 3.9.1 and STRING, facilitated the construction of a protein-protein interaction (PPI) network to discern key target genes. Following this, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were employed to delineate putative SFI-related signaling pathways, and the results were validated through molecular docking analyses. The network pharmacology analyses revealed a total of 65 active components (35 associated with DS and 30 with HQ) and 233 key targets. Notably, the top five bioactive components (quercetin, apigenin, daidzein, kaempferol, and luteolin) and the top five targets (TP53, AKT1, EP300, MAPK1, and JUN) exhibited substantial affinity and stable binding, with a binding energy ≤ –5.0 kcal/mol in molecular docking analyses. These findings suggested that SFI potentially exerted therapeutic effects on COPD through the concerted action of multiple compounds and pathways. Additionally, the outcomes of this study laid a solid foundation for understanding the pharmacological aspects of SFI, offering valuable insights for its prospective clinical application as an adjuvant therapeutic agent for COPD.

Key words: Shenqi Fuzheng injection, COPD, Network pharmacology, Molecular docking

Supporting:

Fanglin Liu, Chunjuan Zhang, Qiuyue Shen, Xicheng Zhou, Yue Zhao, Fengfeng Fu, Fang Liu. Unraveling the pharmacological mechanisms of Shenqi Fuzheng injection in chronic obstructive pulmonary disease: a network pharmacology and molecular docking approach[J]. Journal of Chinese Pharmaceutical Sciences, 2024, 33(4): 339-351.

Figures/Tables 10

Table 1. The top 10 targets in the PPI network.

Table 2. Core targets of SFI in COPD.

Table 3. Binding energies of key active compounds and core targets.

Table 4. RMSD values of key active ingredients and core targets.

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