目的结合数据挖掘、网络药理学、分子对接、生物信息学方法，探讨国家专利中药复方防治结肠癌的用药规律及潜在机制。方法以国家知识产权局专利库筛选结肠癌防治中药专利复方，采用Excel 2019、IBM SPSS Modeler、IBM SPSS Statistics25等软件进行药物频数、关联规则、聚类分析，总结用药特征并确定核心药物。通过网络药理学探究核心药物防治结肠癌的活性成分和靶点，结合分子对接和生信分析验证结合活性和基因表达情况。结果共纳入专利复方101项，中药总使用频次1 207次，高频中药21味，前6味为白花蛇舌草、黄芪、当归、白术、茯苓、三七，性味以寒为主，苦、甘、辛居多，多归肝经、肺经、脾经、胃经。关联规则识别白术-黄芪、白术-黄芪-党参等组合，网络聚类得到10个药组，主要功效以健脾、解毒、活血为主。网络药理学揭示核心复方中药含槲皮素、β-谷甾醇等活性成分作用于胱天蛋白酶3（CASP3）、白细胞介素-1β（IL-1B）等关键靶点调控癌症通路、磷脂酰肌醇-3-激酶-蛋白激酶B（PI3K-Akt）、晚期糖基化终末产物-特异性受体（AGE-RAGE）等信号通路发挥作用。分子对接显示CASP3与槲皮素结合能最优。生物信息学分析显示，IL-1B、肿瘤蛋白p53（TP53）、CASP3在癌组织中显著高表达，B细胞淋巴瘤/白血病-2（Bcl2）低表达，生存分析证实IL-1B、TP53低表达患者总生存期延长；免疫细胞浸润显示丝氨酸和苏氨酸激酶1（AKT1）、Bcl2、CASP3、缺氧诱导因子1α（HIF1A）等8个核心基因表达与CD8⁺T细胞、M1、M2巨噬细胞浸润正相关且与肿瘤纯度负相关，协同塑造免疫抑制微环境。结论结肠癌的中医防治应以“扶正祛邪”为根本法则，核心治法聚焦清热解毒、健脾活血。白花蛇舌草、黄芪、当归等核心药物，通过靶向CASP3、IL-1β等关键分子，调控PI3K-Akt、AGE-RAGE等信号通路，进而调节炎症反应、免疫平衡等生物学过程发挥防治效应。

Objective By integrating data mining, network pharmacology, molecular docking, and bioinformatics methods, this study explores the usage patterns and potential mechanisms of nationally patented traditional Chinese medicines in the prevention and treatment of colon cancer. Method Using the National Intellectual Property Administration’s patent database to screen colon cancer prevention and treatment patent formulas for traditional Chinese medicine, we employed software such as Excel 2019, IBM SPSS Modeler, and IBM SPSS Statistics 25 to conduct drug frequency analysis, association rule mining, and cluster analysis. This process summarized medication characteristics and identified core drugs. The active components and targets of core drugs for the prevention and treatment of colorectal cancer were explored through network pharmacology, and the binding activity and gene expression were verified by molecular docking and bioinformatics analysis. Molecular docking and bioinformatics analysis were then integrated to validate binding activity and gene expression patterns. Result A total of 101 patented compound formulas were included, with 1 207 total occurrences of Chinese herbal medicines. Twenty-one herbs appeared frequently, with the top six being Hedyoti Diffusae Herba, Astragali Radix, Angelicae Sinensis Radix, Atractylodis Macrocephalae Rhizoma, Poria, and Notoginseng Radix et Rhizoma. Their properties predominantly exhibit cold nature, with bitter, sweet, and pungent tastes being most common. They primarily enter the liver, lung, spleen, and stomach meridians. Association rule analysis identified combinations such as Atractylodis Macrocephalae Rhizoma-Astragali Radix and Atractylodis Macrocephalae Rhizoma-Astragali Radix-Codonopsis Radix. Network clustering yielded 10 drug groups, with primary functions centered on spleen tonification, detoxification, and blood circulation promotion. Network pharmacology reveals core herbs containing active components like quercetin and β-sitosterol, which act on key targets such as Caspase-3 and interleukin-1β to regulate cancer pathways and signaling pathways including PI3K-Akt and AGE-RAGE. Molecular docking indicates optimal binding between CASP3 and quercetin. Bioinformatics analysis shows significantly elevated expression of IL-1β, TP53, and CASP3 in cancer tissues, alongside reduced Bcl2 expression. Survival analysis confirms prolonged overall survival in patients with low IL-1β and TP53 expression. Immune cell infiltration analysis revealed that expression of eight core genes, including AKT1, Bcl2, CASP3, and HIF1A, positively correlated with CD8⁺ T cell, M1, and M2 macrophage infiltration while negatively correlating with tumor purity, collectively shaping an immunosuppressive microenvironment. Conclusion Traditional Chinese medicine prevention and treatment of colon cancer should adhere to the fundamental principle of “strengthening the body’s defenses while expelling pathogens”. Core therapeutic approaches focus on clearing heat and detoxifying, as well as fortifying the spleen and promoting blood circulation. Key herbs such as Hedyoti Diffusae Herba, Astragali Radix, and Angelicae Sinensis Radix exert their preventive and therapeutic effects by targeting critical molecules like CASP3 and IL-1β. These herbs modulate signaling pathways including PI3KAkt and AGE-RAGE, thereby regulating biological processes such as inflammatory responses and immune balance.

R285.5

国家自然科学基金资助项目（82460925）；甘中医药科教函[2026]1号-3；甘发改高技[2024]738号；兰州市科技计划项目（2025-2-3）；甘肃省“银龄专家工作室”（[2025]4号）