基于网络药理学和分子对接探讨夏枯草治疗淋巴瘤的作用机制

Xiaohong Wu, Huiling Song, A. Sui, Xinyun Zhao, Hongtao Zhang
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摘要

背景。虽然中药夏枯草治疗淋巴瘤可能有效,但其作用机制尚不清楚。本文旨在通过网络药理学与分子对接相结合的方法,探讨夏枯草抗淋巴瘤的作用机制。方法。在TCMSP数据库中查询夏枯草的潜在有效成分。在DisgeNet数据库中检索淋巴瘤相关基因。去除重复序列后,将剩余的活性靶点与淋巴瘤基因进行比较,获得关键靶点,并使用Venn图进行分析。通过String平台构建蛋白质相互作用网络。利用GO和KEGG数据库,借助DAVID分析平台对关键靶点进行富集分析。结果。从夏枯草中共鉴定出39个潜在活性成分和125个靶点,以及7592个与淋巴瘤相关的靶基因和101个与夏枯草与淋巴瘤交叉的关键靶基因。氧化石墨烯的进入与酶结合、蛋白质结合、转录的正调控、细胞增殖的调控以及细胞死亡的负调控等生物过程有关。KEGG分析确定了HIF-1、雌激素、nod样受体、PI3K-Akt和TNF的信号通路。选择的化合物与目标分子之间的结合是通过分子对接来模拟的。结论。通过网络药理学预测,夏枯草可能通过多个靶点调控多种信号通路,从而影响多个细胞的功能,起到治疗淋巴瘤的作用。
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To Explore the Mechanism of Prunella Vulgaris on Lymphoma Based on Network Pharmacology and Molecular Docking
Background. Although the traditional Chinese medicine Prunella vulgaris may be effective in treating lymphoma, its mechanism of action remains unclear. The purpose of this paper is to explore the mechanism of Prunella vulgaris against lymphoma by combining network pharmacology and molecular docking. Methods. The potential active ingredients of Prunella vulgaris were queried in the TCMSP database. Lymphoma-related genes were searched in the DisgeNet database. After removing the duplicates, the remaining active targets were compared with lymphoma genes to obtain the key target and analyzed using a Venn map. Building a network of protein interactions through String platforms. The GO and KEGG databases were used for enrichment analysis of the key targets with the help of the DAVID analysis platform. Results. A total of 39 potentially active components and 125 targets were identified from Prunella vulgaris, 7592 lymphoma-related target genes, and 101 key target genes for the intersection of Prunella vulgaris and lymphoma. GO entries were related to biological processes including enzyme binding, protein binding, positive regulation of transcription, regulation of cell proliferation, and negative regulation of cell death. KEGG analysis identified the signalling pathways of HIF-1, estrogen, NOD-like receptors, PI3K-Akt, and TNF. The binding between the selected compounds and the target molecules was modelled by molecular docking. Conclusion. Through network pharmacology, it is predicted that Prunella vulgaris may regulate multiple signalling pathways through numerous targets, and thereby affect the functions of multiple cells and playing a role in the treatment of lymphoma.
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