Wang Gang, Chen Jing, Kong Xiangding, Wang Kuanyu
The First Affiliated Hospital of Heilongjiang University of Chinese Medicine, Harbin, Heilongjiang, China.
Medicine (Baltimore). 2025 Mar 21;104(12):e41841. doi: 10.1097/MD.0000000000041841.
This study aims to elucidate the mechanisms of action of Pinellia ternata (Thunb.) Ten. ex Breitenb. and Ligusticum chuanxiong Hort. ex S. H. Qiu & al. (PAL) in treating papillary thyroid carcinoma (PTC) using bioinformatics and network analysis. Compounds in PAL were identified from the HERB database. Potential herbal targets were predicted using the SwissADME and SwissTargetPrediction platforms. Differential expression genes related to PTC were extracted from the GEO database and protein-protein interaction networks were constructed using the String database and Cytoscape software. Additionally, gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were conducted, and core compound-target interactions were validated through molecular docking. Effective components identified included 32 from Pinellia ternata (Thunb.) Ten. ex Breitenb. and 105 from Ligusticum chuanxiong Hort. ex S. H. Qiu & al., comprising 825 targets. A total of 2155 differential expression genes related to PTC were selected using GEO2R software, with 71 therapeutic targets identified. Gene ontology and Kyoto Encyclopedia of Genes and Genomes analyses suggest that PAL may exert effects through cancer-related pathways and signal transduction processes. Molecular docking indicated high binding affinity between several compounds and their targets. Specific active components in PAL may act through various mechanisms on PTC, offering scientific bases for further drug development and treatment strategies.
本研究旨在利用生物信息学和网络分析阐明半夏(Pinellia ternata (Thunb.) Ten. ex Breitenb.)和川芎(Ligusticum chuanxiong Hort. ex S. H. Qiu & al.)(PAL)治疗甲状腺乳头状癌(PTC)的作用机制。从HERB数据库中鉴定出PAL中的化合物。使用SwissADME和SwissTargetPrediction平台预测潜在的草药靶点。从GEO数据库中提取与PTC相关的差异表达基因,并使用String数据库和Cytoscape软件构建蛋白质-蛋白质相互作用网络。此外,进行了基因本体论和京都基因与基因组百科全书富集分析,并通过分子对接验证了核心化合物-靶点相互作用。鉴定出的有效成分包括半夏中的32种和川芎中的105种,共包含825个靶点。使用GEO2R软件共选择了2155个与PTC相关的差异表达基因,鉴定出71个治疗靶点。基因本体论和京都基因与基因组百科全书分析表明,PAL可能通过癌症相关途径和信号转导过程发挥作用。分子对接表明几种化合物与其靶点之间具有高结合亲和力。PAL中的特定活性成分可能通过多种机制作用于PTC,为进一步的药物开发和治疗策略提供科学依据。