基于网络药理学和分子对接探讨中药黄芪治疗结直肠癌的作用机制
Exploring the Mechanism of Action of Traditional Chinese Medicine Astragalus membranaceus in Treating Colorectal Cancer Based on Network Pharmacology and Molecular Docking
摘要: 目的：基于网络药理学和分子对接技术，系统探讨中药黄芪治疗结直肠癌的潜在多靶点作用机制。方法：本研究采用网络药理学方法，通过TCMSP数据库获取黄芪的相关作用靶点，并从GenCards、OMIM等疾病数据库获取结直肠癌相关靶点。利用STRING数据库构建PPI网络，通过R语言进行GO功能和KEGG通路富集分析。最后采用AutoDock Vina进行分子对接验证。结果：共获得黄芪与结直肠癌的共同作用靶点131个。PPI网络分析显示TNF、TP53、ESR1等基因处于网络核心节点。GO富集分析表明靶点主要涉及对异生物质刺激的反应、膜筏、结合DNA的转录因子结合等生物学过程。KEGG通路分析显示靶点显著富集于AGE-RAGE信号通路在糖尿病并发症中的作用、脂质与动脉粥样硬化、与前列腺癌相关通路等。黄芪中主要的两味中药成分为槲皮素和山奈酚，对接结果显示都与TNF、TP53、ESR1等核心靶点具有较强结合活性。核心靶点与槲皮素的对接结果分别为TNF (−7.359 kcal/mol)、TP53 (−6.776 kcal/mol)、ESR1 (−5.9275 kcal/mol)，与山奈酚的对接结果分别为TNF (−7.0805 kcal/mol)、TP53 (−6.167 kcal/mol)、ESR1 (−5.8935 kcal/mol)。结论：本研究揭示了黄芪可能通过多靶点、多通路协同作用治疗结直肠癌。这些发现为黄芪的临床应用提供了新的理论依据并提供了新的治疗靶点。
Abstract: Objective: To systematically explore the potential multi-target mechanism of Astragalus membranaceus (AM) in treating Colorectal Cancer (CRC) based on network pharmacology and molecular docking. Methods: Targets of AM were obtained from TCMSP, and CRC-related targets from GenCards and OMIM. A PPI network was constructed via STRING, followed by GO and KEGG enrichment analyses using R language. Molecular docking was performed with AutoDock Vina. Results: 131 common targets of AM and CRC were identified. PPI analysis showed TNF, TP53, and ESR1 as core nodes. GO analysis revealed involvement in response to xenobiotic stimulus, membrane raft, and transcription factor binding to DNA. KEGG analysis highlighted enrichment in AGE-RAGE signaling in diabetic complications, lipid and atherosclerosis, and prostate cancer pathways. Quercetin and kaempferol, the main components of AM, exhibited strong binding to core targets: quercetin-TNF (−7.359 kcal/mol), quercetin-TP53 (−6.776 kcal/mol), quercetin-ESR1 (−5.9275 kcal/mol); kaempferol-TNF (−7.0805 kcal/mol), kaempferol-TP53 (−6.167 kcal/mol), kaempferol-ESR1 (−5.8935 kcal/mol). Conclusion: AM may treat CRC via multi-target, multi-pathway synergy, providing new evidence for its clinical use and potential therapeutic targets.
文章引用：牛瑞瑞, 张春梅. 基于网络药理学和分子对接探讨中药黄芪治疗结直肠癌的作用机制[J]. 临床医学进展, 2026, 16(4): 342-356. https://doi.org/10.12677/acm.2026.1641257

参考文献

[1] Siegel, R.L., Wagle, N.S., Cercek, A., Smith, R.A. and Jemal, A. (2023) Colorectal Cancer Statistics, 2023. CA: A Cancer Journal for Clinicians, 73, 233-254. [Google Scholar] [CrossRef] [PubMed]
[2] Eng, C., Yoshino, T., Ruíz-García, E., Mostafa, N., Cann, C.G., O’Brian, B., et al. (2024) Colorectal Cancer. The Lancet, 404, 294-310. [Google Scholar] [CrossRef] [PubMed]
[3] Lu, Q., Jiang, J., Wang, X., Wang, R. and Han, X. (2025) Advancements in the Research of Astragalus membranaceus for the Treatment of Colorectal Cancer. The American Journal of Chinese Medicine, 53, 119-146. [Google Scholar] [CrossRef] [PubMed]
[4] Ran, J., Ai, Y., Ni, J., Zhang, Y., Chen, J., Wang, T., et al. (2025) Astragaloside IV: A Promising Drug to Prevent the Transition from Colitis to Colorectal Cancer. The American Journal of Chinese Medicine, 53, 1065-1091. [Google Scholar] [CrossRef] [PubMed]
[5] 王露露, 李冰, 王圳伊, 等. 基于“整体观”系统生物学技术在中药研究中的应用进展[J]. 中草药, 2020, 51(19): 5053-5064.
[6] 袁媛, 牛娣, 庞欣欣, 等. 中药复方药效物质基础分析技术研究进展[J]. 中国药房, 2025, 36(21): 2738-2741.
[7] 刘保艳, 李帅, 苏浩, 等. 人工智能与物理原理融合驱动的蛋白计算模拟技术[J]. 生物工程学报, 2025, 41(3): 917-933.
[8] 黄紫艳, 吴辉渊, 尹建军. 基于数据挖掘、网络药理和分子对接探究晚期结直肠癌的中医药核心处方及其机制[J]. 药品评价, 2023, 20(12): 1503-1507.
[9] 陈超, 杨永, 朱晶, 等. 基于网络药理学和分子对接探讨黄芪多糖治疗结直肠癌作用机制[J]. 辽宁中医杂志, 2022, 49(11): 24-8+221-222.
[10] 陈雪, 何善泉, 李卫东. 基于结直肠癌发病机制的中医药防治效应靶点[J]. 世界中医药, 2023, 18(21): 3118-3124.
[11] 李瑞, 袁宇, 蔡挺. 结直肠癌发病机制及中西医治疗研究进展[J]. 世界科学技术-中医药现代化, 2022, 24(1): 289-297.
[12] Ziyang, T., Xirong, H., Chongming, A. and Tingxin, L. (2023) The Potential Molecular Pathways of Astragaloside-IV in Colorectal Cancer: A Systematic Review. Biomedicine & Pharmacotherapy, 167, Article 115625. [Google Scholar] [CrossRef] [PubMed]
[13] Jung, Y.S., Kim, N.H., Park, J.H., Park, D.I. and Sohn, C.I. (2019) Correlation between Hepatitis B Virus Infection and Colorectal Neoplasia. Journal of Clinical Medicine, 8, Article 2085. [Google Scholar] [CrossRef] [PubMed]
[14] Pakiet, A., Kobiela, J., Stepnowski, P., Sledzinski, T. and Mika, A. (2019) Changes in Lipids Composition and Metabolism in Colorectal Cancer: A Review. Lipids in Health and Disease, 18, Article No. 29. [Google Scholar] [CrossRef] [PubMed]
[15] Burnstein, M.J. (1993) Dietary Factors Related to Colorectal Neoplasms. Surgical Clinics of North America, 73, 13-29. [Google Scholar] [CrossRef] [PubMed]
[16] Li, W., Guo, Y., Xu, Z., Li, F., Dong, Y. and Xu, F. (2024) Notoginsenoside R1 (NGR1) Regulates the AGE-RAGE Signaling Pathway by Inhibiting RUNX2 Expression to Accelerate Ferroptosis in Breast Cancer Cells. Aging, 16, 10446-10461. [Google Scholar] [CrossRef] [PubMed]
[17] Ye, S., Cheng, Y., Deng, R., Deng, Y., Li, P., Zhang, L., et al. (2020) The Predictive Value of Estrogen Receptor 1 on Adjuvant Chemotherapy in Locally Advanced Colorectal Cancer: A Retrospective Analysis with Independent Validation and Its Potential Mechanism. Frontiers in Oncology, 10, Article ID: 214. [Google Scholar] [CrossRef] [PubMed]
[18] Wang, S., Tang, J., Li, G. and He, S. (2025) Elucidating the Mechanisms of Astragalus membranaceus in Colorectal Cancer Patients through Bioinformatics Analysis. Current Medicinal Chemistry, 32, 8134-8151. [Google Scholar] [CrossRef] [PubMed]
[19] Zhang, Z., Chong, W., Xie, X., Liu, Y., Shang, L. and Li, L. (2022) Hedysarum Multijugum Maxim Treats Ulcerative Colitis through the PI3K-AKT and TNF Signaling Pathway According to Network Pharmacology and Molecular Docking. Annals of Translational Medicine, 10, 1132-1132. [Google Scholar] [CrossRef] [PubMed]

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