Department of Pharmacy, The Affiliated Suzhou Science & Technology Town Hospital of Nanjing Medical University, Suzhou, Jiangsu 215153, China.
Department of Clinical Pharmacy, Children's Hospital of Fudan University, National Children's Medical Center, Shanghai 201102, China.
Comput Math Methods Med. 2022 Sep 5;2022:7364126. doi: 10.1155/2022/7364126. eCollection 2022.
To explore the molecular targets and mechanism of YuPingFeng (YPF) for the treatment of asthma by using network pharmacology and molecular docking.
The potential active ingredients and relevant targets of YPF were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Asthma-related gene targets were retrieved from GeneCards, OMIM, DrugBank, PharmGKB, and TTD databases. The protein-protein (PPI) network between YPF and asthma common targets was constructed by SRING online database and Cytoscape software. GO and KEGG analyses were performed to explore the complicated molecular biological processes and potential pathways. Finally, a molecular docking approach was carried out to verify the results.
We obtained 100 potential targets of the 35 active ingredients in YPF and 1610 asthma-related targets. 60 YPF-asthma common targets were selected to perform PPI analysis. Seven core genes were screened based on two topological calculation methods. GO and KEGG results showed that the main pathways of YPF in treating asthma include TNF signaling pathway and PI3K-Akt signaling pathway. Finally, the molecular docking results indicated that the key ingredients of YPF had a good affinity with the relevant core genes.
This study reflects the multicomponent, multitarget, and multipathway characteristics of YPF in treating asthma, providing a theoretical and scientific basis for the intervention of asthma by traditional Chinese medicine YPF.
运用网络药理学和分子对接技术探讨玉屏风（YPF）治疗哮喘的分子靶点及作用机制。
从中药系统药理学数据库与分析平台（TCMSP）中获取YPF 的潜在活性成分及相关靶点；从 GeneCards、OMIM、DrugBank、PharmGKB 和 TTD 数据库中检索哮喘相关基因靶点；利用 STRING 在线数据库和 Cytoscape 软件构建 YPF 与哮喘共同靶点的蛋白质-蛋白质（PPI）网络；采用 GO 分析和 KEGG 通路分析，探讨其复杂的分子生物学过程及潜在通路；最后采用分子对接方法对结果进行验证。
共获得 YPF 中 35 种活性成分的 100 个潜在靶点和 1610 个哮喘相关靶点，筛选出 60 个 YPF-哮喘共同靶点进行 PPI 分析，基于两种拓扑计算方法筛选出 7 个核心基因。GO 分析和 KEGG 通路结果表明，YPF 治疗哮喘的主要通路包括 TNF 信号通路和 PI3K-Akt 信号通路。最后，分子对接结果表明，YPF 的关键成分与相关核心基因具有良好的亲和力。
本研究反映了 YPF 治疗哮喘的多成分、多靶点、多途径特点，为中药 YPF 干预哮喘提供了理论和科学依据。
