Song Zhiqin, Yang Lin, He Jing, Li Yuchao, Yang Ningxian, Yang Min, Wu Mingkai
Institute of Crop Germplasm Resources/Institute of Modern Chinese Herbal Medicines, Guizhou Academy of Agricultural Sciences, Guiyang 550006, China.
Key Laboratory of Plant Resource Conservation and Germplasm Innovation in Mountainous Region, Ministry of Education, College of Life Sciences/Institute of Agro Bioengineering, Guizhou University, Guiyang 550025, China.
Genes (Basel). 2025 May 14;16(5):580. doi: 10.3390/genes16050580.
To explore the efficacy and mechanism of Coix seeds in treating herpes zoster (HZ) using an integrated computational approach.
Network pharmacology, molecular docking, and machine learning were employed. Disease-related targets were collected from multiple databases, and intersection targets with Coix seed were analyzed via PPI, GO, and KEGG enrichment. A "TCM-Ingredient-Target" network was constructed using Cytoscape. Molecular docking and dynamics simulations were performed for validation.
Fifty-five overlapping targets were identified, with core targets including , EGF, and . Enrichment analysis revealed key pathways such as inflammation and immune regulation. Molecular docking confirmed strong binding affinity between active compounds and targets.
This study demonstrates that Coix seed exerts anti-HZ effects through multi-target mechanisms, providing a theoretical basis for developing novel multi-pathway treatment strategies.
采用综合计算方法探讨薏苡仁治疗带状疱疹（HZ）的疗效及作用机制。
运用网络药理学、分子对接和机器学习方法。从多个数据库收集疾病相关靶点，并通过蛋白质-蛋白质相互作用（PPI）、基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析薏苡仁的交集靶点。使用Cytoscape构建“中药-成分-靶点”网络。进行分子对接和动力学模拟以进行验证。
鉴定出55个重叠靶点，核心靶点包括 、表皮生长因子（EGF）和 。富集分析揭示了炎症和免疫调节等关键途径。分子对接证实活性化合物与靶点之间具有强结合亲和力。
本研究表明薏苡仁通过多靶点机制发挥抗HZ作用，为开发新型多途径治疗策略提供了理论依据。
