首页|基于网络药理学及分子对接探讨温阳化瘀解毒方治疗结直肠癌作用机制

基于网络药理学及分子对接探讨温阳化瘀解毒方治疗结直肠癌作用机制

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  • 国家科技期刊平台
  • NETL
  • NSTL
  • 万方数据
目的 通过网络药理学及分子对接探讨温阳化瘀解毒方治疗结直肠癌作用机制.方法 通过HERB数据库检索温阳化瘀解毒方活性成分及相关靶点,利用DisGeNET数据库检索结直肠癌相关疾病靶点,将药物活性成分与疾病靶点取交集,上传至STRING平台构建蛋白相互作用网络;利用Cytoscape3.7.2软件构建中药-活性成分-靶点网络;利用OmicShare平台对核心靶点进行GO功能及KEGG通路富集分析,利用CB-Dock2数据库进行分子对接.结果 温阳化瘀解毒方治疗结直肠癌交集靶点共142个,核心靶点包括TP53、AKT1、TNF,涉及黄芩素、大黄素、没食子酸等活性成分;GO功能富集分析结果显示,温阳化瘀解毒方可能参与细胞增殖、免疫系统过程、生物过程的负调控等方面;KEGG通路富集分析结果显示,温阳化瘀解毒方可能涉及AGE-RAGE、MAPK及TNF等信号通路.分子对接结果表明,芹菜素、粉防己碱、芦荟大黄素、大黄素、黄芩素和β-榄香烯与TP53之间结构稳定,结合活性良好.结论 温阳化瘀解毒方治疗直肠癌作用靶点与TP53密切相关,可能通过败酱草、大黄、赤芍和细辛中多种活性成分作用于TP53,从而抑制结直肠癌进展.
Discussion on the Mechanism of Wenyang Huayu Jiedu Prescription in the Treatment of Colorectal Carcinoma Based on Network Pharmacology and Molecular Docking
Objective To explore the mechanism of Wenyang Huayu Jiedu Prescription in the treatment of colorectal carcinoma through network pharmacology and molecular docking.Methods The active components and related targets of Wenyang Huayu Jiedu Prescription were retrieved from HERB database,and the disease targets related to colorectal carcinoma were retrieved from DisGeNET database.The intersection of active components and disease targets was uploaded to the STRING platform to construct a protein interaction network.Cytoscape 3.7.2 Vina 1.1.2 software was used to construct a Chinese materia medica-active components-target network.The OmicShare was used for GO function and KEGG pathway enrichment analysis,and the CB-Dock2 database was used for molecular docking.Results Wenyang Huayu Jiedu Prescription has 142 intersectional targets in the treatment of colorectal carcinoma.The core targets included TP53,AKT1 and TNF,involving active components such as baicalein,emodin,and gallic acid.GO function enrichment analysis showed that Wenyang Huayu Jiedu Prescription may be involved in biological processes such as cell proliferation,immune system processes,and negative regulation of biological processes.KEGG pathway enrichment analysis showed that Wenyang Huayu Jiedu Prescription may be involved in signaling pathways such as AGE-RAGE,MAPK and TNF.The molecular docking results indicated that the structure between apigenin,tetrandrine,aloe emodin,emodin,baicalin,β-elemene and TP53 was stable and the binding activity was good.Conclusion The action targets of Wenyang Huayu Jiedu Prescription in the treatment of colorectal carcinoma are closely related to TP53.It may acts on TP53 through various active components in Patrinia,Rhei Radix et Rhizoma,Paeoniae Radix Rubra and Asari Radix et Rhizoma,thereby inhibiting the progression of colorectal carcinoma.

network pharmacologymolecular dockingWenyang Huayu Jiedu Prescriptioncolorectal carcinoma

徐拥建、廖群标、任亚冰、王媛媛、邓梦琪、陈鉴聪、程海晏、刘强

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国家癌症中心,国家肿瘤临床医学研究中心,中国医学科学院北京协和医学院肿瘤医院深圳医院,广东 深圳 518116

网络药理学 分子对接 温阳化瘀解毒方 结直肠癌

广东省中医药局科研项目广东省中医药局科研项目中国医科院肿瘤医院深圳医院院内科研课题中国医科院肿瘤医院深圳医院院内科研课题深圳市名中医药专家传承工作室建设项目(2021)

2022135820241266E010222009E010221011

2024

10.3969/j.issn.2095-5707.202309072

中国中医药图书情报杂志
中国中医科学院中医药信息研究所

中国中医药图书情报杂志

影响因子：0.556
ISSN：2095-5707
年,卷(期)：2024.48(4)
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