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抗结肠腺癌的潜在机制:网络药理学与分子对接的整合

Potential mechanism of against colon adenocarcinoma: An integration of network pharmacology and molecular docking.

作者信息

Dong Yu-Di, Wu Xi-Ming, Liu Wan-Qing, Hu You-Wu, Zhang Hong, Fang Wan-Di, Luo Qing

机构信息

The Public Experimental Center of Medicine, Affiliated Hospital of Zunyi Medical University, Zunyi 563003, Guizhou Province, China.

Department of Periodontics, Suzhou Stomatological Hospital, Suzhou 215005, Jiangsu Province, China.

出版信息

World J Gastrointest Oncol. 2025 Jun 15;17(6):105782. doi: 10.4251/wjgo.v17.i6.105782.

Abstract

BACKGROUND

is a unique variety of in China which is only distributes in Chishui City, Guizhou Province and Luzhou City, Sichuan Province. Its dried leaves are used by local residents as tea to drink with light yellow and special aroma for health care. It has high potential economic medicinal value. Colon adenocarcinoma (COAD) is the third most frequent malignancy and its incidence and mortality is increasing. However, the current common treatments for COAD bring great side effects. In recent years, natural products and their various derivatives have shown significant potential to supplement conventional therapies and to reduce associated toxicity while improving efficacy. In order to overcome the limitations of traditional treatment methods, the global demand and development of natural anti-COAD drugs were increasingly hindered.

AIM

To investigate the potential targets and mechanisms of anti-COAD.

METHODS

Nuclear magnetic resonance and mass spectrometry was used to identified the compounds of . Network pharmacology analysis and survival analysis was used in this study to investigate the anti-COAD effect and mechanism of .

RESULTS

Firstly, a total of 13 compounds were identified. Secondly, 10 active ingredients for 204 potential targets were screened and protein-protein interaction analysis showed that , , , , , , , , were hub targets. GO and KEGG enrichment analyses revealed that exerted anti-COAD effect through multiple functions and pathways. Then, the analysis of survival and stage indicated that was highly expressed in COAD and the overall survival of high- and high-CYP19A1 COAD patients was significantly shorter than the low group and there was significant difference in MAPK and RELA expression between different stages. Finally, the molecular docking results demonstrated the binding affinities and sites between active ingredients and , STAT3, ESR1.

CONCLUSION

Our study systematically demonstrated the potential anti-COAD mechanism of and provided a theoretical basis for its further application in the COAD treatment.

摘要

背景

是中国特有的一种品种,仅分布于贵州省赤水市和四川省泸州市。其干燥叶片被当地居民用作茶饮,呈浅黄色,具有特殊香气,可用于保健。它具有很高的潜在经济药用价值。结肠腺癌(COAD)是第三大常见恶性肿瘤,其发病率和死亡率正在上升。然而,目前COAD的常见治疗方法会带来很大的副作用。近年来,天然产物及其各种衍生物在补充传统疗法、降低相关毒性并提高疗效方面显示出巨大潜力。为了克服传统治疗方法的局限性,全球对天然抗COAD药物的需求和开发受到越来越大的阻碍。

目的

研究抗COAD的潜在靶点和机制。

方法

采用核磁共振和质谱法鉴定的化合物。本研究利用网络药理学分析和生存分析来研究抗COAD的作用和机制。

结果

首先,共鉴定出13种化合物。其次,筛选出10种活性成分的204个潜在靶点,蛋白质-蛋白质相互作用分析表明,、、、、、、、、是核心靶点。GO和KEGG富集分析表明,通过多种功能和途径发挥抗COAD作用。然后,生存和分期分析表明,在COAD中高表达,高CYP19A1的COAD患者的总生存期明显短于低表达组,不同分期之间MAPK和RELA表达存在显著差异。最后,分子对接结果证明了活性成分与、STAT3、ESR1之间的结合亲和力和位点。

结论

我们的研究系统地证明了抗COAD的潜在机制,并为其在COAD治疗中的进一步应用提供了理论依据。

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