Journal of Otolaryngology and Ophthalmology of Shandong University ›› 2022, Vol. 36 ›› Issue (3): 154-164.doi: 10.6040/j.issn.1673-3770.0.2021.270

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Based on network pharmacology and molecular docking to explore the mechanism of “Chuanxiong-Baizhi” medicine in the treatment of sinusitis

WANG Lu1, XIE Hui2, LU Meidi1, DENG Xinxing1, LI Qingyun1   

  1. 1. Otorhinolaryngology of Traditional Chinese Medicine, Clinical Medicial College of Chengdu University of TCM, Chengdu 610075, Sichuan, China;
    2. Department of Otolaryngology, Affiliated Hospital of Chengdu University of TCM, Chengdu 610072, Sichuan, China
  • Published:2022-06-15

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Abstract: Objective Using network pharmacology and molecular docking technology, we explored the target(s)and molecular mechanism(s)of combination therapy with Ligusticum and Chuanxiong-Baizhi medicine to treat sinusitis. Methods The chemical components and potential drug targets of Ligusticum Chuanxiong-Baizhi were extracted from the TCMSP database. Drug targets relevant to sinusitis were screened for using Genecards, Drugbank, DisGeNET, and OMIM databases. Cytoscape 3.8.0 software and the STRING platform were used to construct drug-component-target and PPI network diagrams of intersecting targets, To further identify key targets, we conducted GO and KEGG pathway enrichment analyses, constructed a component-target-pathway network diagram, screened for core targets, and finally, used Autodock software to verify molecular docking. Results This study identified 10 chemical constituents of Ligusticum Chuanxiong-Baizhi, and 35 targets at the intersection of constituents and diseases. The core active ingredients of Ligusticum Chuanxiong-Baizhi are β-sitosterol, myricanone, stigmasterol, mandenol, and prangenidin. Its core targets are CASP3, JUN, PTGS2, HSP90AA1, MAPK14, and PIK3CG. KEGG enrichment analysis showed that Ligusticum Chuanxiong-Baizhi may display efficacy in treating sinusitis through signal pathways including TNF, neurotrophic factors, VEGF, neuroactive ligand-receptor interactions, and calcium. Conclusion Network pharmacology research indicates that the Ligusticum Chuanxiong-Baizhi drug combination supplies multiple active components to treat sinusitis via multiple targets and multiple pathways. Molecular docking results show that its core active ingredients form effective molecular complexes with core targets, providing a theoretical basis for further research into mechanism, and experimental verification.

Key words: Network pharmacology, Molecular docking, Chuanxiong, Baizhi, Sinusitis, Mechanism

CLC Number: 

  • R765.41
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