An Integrated Approach of Network Pharmacology, Bioinformatics, Molecular Docking, and Experimental Verification Uncovers Prunellae Spica as the potential Medicine of Prognosis Improvement for Oral Squamous Cell Carcinoma

IF 2.6 4区医学 Q2 PHARMACOLOGY & PHARMACY

Current pharmaceutical design Pub Date : 2024-09-18 DOI:10.2174/0113816128328547240827045955

Jiahui Chen, Xinyan Zhang

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引用次数: 0

Abstract

Background: Prunellae Spica (PS), the spike from Prunella vulgaris L., is a traditional Chinese medicine that can treat Oral Squamous Cell Carcinoma (OSCC), whereas its molecular mechanisms and effects on the prognosis of patients remain unclear. Methods: Our study aimed to identify potential anti-OSCC targets of PS and explore its mechanisms and effects on prognosis through network pharmacology, bioinformatics analysis, molecular docking, and in vitro cell assays. Results: Sixty-two potential targets of 11 active anti-OSCC ingredients of PS were identified, with Quercetin, the core ingredient of PS, exhibiting the most significant number of OSCC-related targets. GO analysis indicated that the primary biological processes involved in OSCC treatment by PS were the cellular response to nitrogen compound, response to xenobiotic stimulus, and cellular response to organonitrogen compound. KEGG analysis revealed that Pathways in cancer were the top highly enriched signaling pathway in the treatment of OSCC by PS. DisGeNET analysis is mainly about Lip and Oral Cavity Carcinoma. More importantly, 6 of the 62 targets were markedly related to prognosis. Molecular docking revealed high affinities between the key component and the prognosis-related target proteins. Treatment of OSCC cell line SCC-25 with Quercetin could inhibit malignant biological behaviors, such as cell proliferation, colony formation, invasion, and migration, as well as affect the targets related to prognosis and promote autophagy. Conclusion: Overall, these results suggest that PS plays a significant role in treating and improving the prognosis of OSCC by directly influencing various processes in OSCC.

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网络药理学、生物信息学、分子对接和实验验证的综合方法揭示了刺五加是改善口腔鳞状细胞癌预后的潜在药物

背景：刺五加（Prunellae Spica，PS）是一种传统中药，可治疗口腔鳞状细胞癌（OSCC），但其分子机制及其对患者预后的影响仍不清楚。研究方法我们的研究旨在通过网络药理学、生物信息学分析、分子对接和体外细胞实验，确定 PS 的潜在抗 OSCC 靶点，并探讨其机制及其对预后的影响。研究结果发现了 PS 中 11 种抗 OSCC 活性成分的 62 个潜在靶点，其中 PS 的核心成分槲皮素与 OSCC 相关的靶点数量最多。GO分析表明，PS治疗OSCC的主要生物学过程是细胞对氮化合物的反应、对异生物刺激的反应和细胞对有机氮化合物的反应。KEGG分析表明，在PS治疗OSCC的过程中，癌症中的通路是首要的高富集信号通路。DisGeNET 分析主要涉及唇癌和口腔癌。更重要的是，62个靶点中有6个与预后明显相关。分子对接显示，关键成分与预后相关的靶蛋白之间具有很高的亲和力。用槲皮素治疗OSCC细胞株SCC-25可抑制细胞增殖、集落形成、侵袭和迁移等恶性生物学行为，并影响与预后相关的靶标和促进自噬。结论总之，这些结果表明，PS通过直接影响OSCC的各种过程，在治疗和改善OSCC预后方面发挥着重要作用。

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来源期刊

Current pharmaceutical design 医学-药学

CiteScore

6.30

自引率

0.00%

发文量

302

审稿时长

2 months

期刊介绍： Current Pharmaceutical Design publishes timely in-depth reviews and research articles from leading pharmaceutical researchers in the field, covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area guest edited by an acknowledged authority in the field. Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design including: medicinal chemistry, pharmacology, drug targets and disease mechanism.