The First Clinical Medical School of Guangzhou University of Chinese Medicine, Guangzhou, China.
The First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou, China.
Sci Rep. 2024 Jul 9;14(1):15853. doi: 10.1038/s41598-024-62469-2.
Influenza (Flu) is a severe health, medical, and economic problem, but no medication that has excellent outcomes and lowers the occurrence of these problems is now available. GanghuoQingwenGranules (GHQWG) is a common Chinese herbal formula for the treatment of influenza (flu). However, its methods of action remain unknown. We used network pharmacology, molecular docking, and molecular dynamics simulation techniques to investigate the pharmacological mechanism of GHQWG in flu. TCMSP and various types of literature were used to obtain active molecules and targets of GHQWG. Flu-related targets were found in the Online Mendelian Inheritance in Man (OMIM) database, the DisFeNET database, the Therapeutic Target Database (TTD), and the DrugBank database. To screen the key targets, a protein-protein interaction (PPI) network was constructed. DAVID was used to analyze GO and KEGG pathway enrichment. Target tissue and organ distribution was assessed. Molecular docking was used to evaluate interactions between possible targets and active molecules. For the ideal core protein-compound complexes obtained using molecular docking, a molecular dynamics simulation was performed. In total, 90 active molecules and 312 GHQWG targets were discovered. The PPI network's topology highlighted six key targets. GHQWG's effects are mediated via genes involved in inflammation, apoptosis, and oxidative stress, as well as the TNF and IL-17 signaling pathways, according to GO and KEGG pathway enrichment analysis. Molecular docking and molecular dynamics simulations demonstrated that the active compounds and tested targets had strong binding capabilities. This analysis accurately predicts the effective components, possible targets, and pathways involved in GHQWG flu treatment. We proposed a novel study strategy for future studies on the molecular processes of GHQWG in flu treatment. Furthermore, the possible active components provide a dependable source for flu drug screening.
流感(Flu)是一个严重的健康、医学和经济问题,但目前还没有一种药物能有很好的效果,降低这些问题的发生。 流感颗粒(GHQWG)是一种治疗流感的常用中草药配方。 然而,其作用机制尚不清楚。 我们使用网络药理学、分子对接和分子动力学模拟技术来研究 GHQWG 治疗流感的药理机制。 通过 TCMSP 和各种类型的文献,我们获得了 GHQWG 的活性分子和靶点。 在在线孟德尔遗传数据库(OMIM)、DisFeNET 数据库、治疗靶点数据库(TTD)和药物银行数据库中找到了与流感相关的靶点。 为了筛选关键靶点,构建了蛋白质-蛋白质相互作用(PPI)网络。 使用 DAVID 分析 GO 和 KEGG 通路富集。 评估了靶组织和器官的分布。 采用分子对接评估可能的靶标与活性分子之间的相互作用。 对于通过分子对接获得的理想核心蛋白-化合物复合物,进行了分子动力学模拟。 总共发现了 90 个活性分子和 312 个 GHQWG 靶点。 根据 GO 和 KEGG 通路富集分析,PPI 网络的拓扑结构突出了六个关键靶点。 GHQWG 的作用是通过参与炎症、细胞凋亡和氧化应激的基因以及 TNF 和 IL-17 信号通路来介导的。 分子对接和分子动力学模拟表明,活性化合物和测试靶标具有很强的结合能力。 该分析准确预测了 GHQWG 治疗流感的有效成分、可能的靶标和途径。 我们为未来 GHQWG 治疗流感的分子过程研究提出了一种新的研究策略。 此外,可能的活性成分为流感药物筛选提供了可靠的来源。