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基于网络药理学和分子对接技术探讨在结直肠癌治疗中的分子机制。

Molecular Mechanism of in the Treatment of Colorectal Cancer Based on Network Pharmacology and Molecular Docking Technology.

机构信息

Department of Oncology, The First Affiliated Hospital, Hengyang Medical School, University of South China, Hengyang, Hunan, People's Republic of China.

出版信息

Drug Des Devel Ther. 2024 Feb 12;18:425-441. doi: 10.2147/DDDT.S443102. eCollection 2024.

Abstract

PURPOSE

This study aimed to investigate the effect of on colorectal cancer, as well as the mechanisms involved.

METHODS

The active compounds of and the associated genes in colorectal cancer were sourced from publicly available databases. Targets associated with colorectal cancer were identified by searching the GeneCards and OMIM databases. Subsequently, the Cytoscape 3.6.0 software was employed to create a regulatory network that illustrates the relationships among active ingredients, colorectal cancer, and their corresponding targets. The String database was utilized to generate a PPI network. Molecular docking studies, conducted with AutoDock Vina, verified the binding capabilities of these active components to core targets. The findings from network pharmacology analysis were corroborated through in vitro experiments.

RESULTS

In this study, we identified 39 active components derived from that are predicted to target 544 genes associated with colorectal cancer through network pharmacology. Through a combined analysis of network pharmacology, we isolated three key targets: SRC, IL6, and INS. Molecular docking results convincingly demonstrated 's strong binding affinity to these targets. Additionally, in vitro experiments confirmed that effectively inhibited the progression of colorectal cancer via regulating the INS/SRC/IL6 pathway.

CONCLUSION

emerges as a compelling herbal intervention for colorectal cancer. This study lays the foundation for potential future clinical trials assessing the efficacy of in the management of colorectal cancer.

摘要

目的

本研究旨在探讨[药物名称]对结直肠癌的影响及其相关机制。

方法

从公共数据库中获取[药物名称]的活性化合物和结直肠癌相关基因。通过搜索 GeneCards 和 OMIM 数据库,确定与结直肠癌相关的靶点。随后,使用 Cytoscape 3.6.0 软件构建一个调控网络,展示活性成分、结直肠癌及其相应靶标之间的关系。利用 String 数据库生成 PPI 网络。通过 AutoDock Vina 进行分子对接研究,验证这些活性成分与核心靶标的结合能力。通过体外实验验证网络药理学分析的结果。

结果

在这项研究中,我们通过网络药理学鉴定出 39 种源自[药物名称]的活性成分,这些成分预计通过网络药理学靶向与结直肠癌相关的 544 个基因。通过网络药理学的综合分析,我们分离出三个关键靶点:SRC、IL6 和 INS。分子对接结果令人信服地证明了[药物名称]与这些靶点具有很强的结合亲和力。此外,体外实验证实[药物名称]通过调节 INS/SRC/IL6 通路有效抑制结直肠癌的进展。

结论

[药物名称]作为一种有前途的治疗结直肠癌的草药干预措施脱颖而出。本研究为未来评估[药物名称]在结直肠癌治疗中的疗效的临床试验奠定了基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8fd2/10873149/1831931d1687/DDDT-18-425-g0001.jpg

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