Objective To explore the potential mechanism of Huanglian Jiedu Decoction in the treatment of acute mastitis by using network pharmacology and molecular docking.

Methods The active ingredients and targets of Huanglian Jiedu Decoction were screened by the TCMSP database, and the active ingredients were further screened by the SwissADME database, and the potential targets were predicted by the SwissTargetPrediction database. The targets related to acute mastitis were collected by GeneCards, OMIM and TTD databases, and the intersection targets of the two were screened. The protein interaction network (PPI) was constructed by using the STRING database, and the core active ingredients and targets were screened by Cytoscape software. The intersection targets were enriched by GO functions and KEGG pathway, and molecular docking was verified by the AutoDock Vina 1.1.2 software.

Results A total of 63 active ingredients, 668 potential targets and 331 targets related to acute mastitis were screened, and 33 intersection targets were finally obtained. Through the "drug-active ingredient-target" network analysis, five key active ingredients (rutin, carnosine, 5,7,4'-trihydroxy-8-methoxyflavone, new baicalein, mosquito flavone) and five core targets (TNF, STAT3, TLR4, ICAM1, ESR1) were screened out. GO and KEGG enrichment analysis showed that the related targets were mainly enriched in signaling pathways such as PI3K-Akt, MAPK, AGE-RAGE, HIF-1, Ras, etc. involving biological processes such as inflammation regulation, immune response, oxidative stress and tissue repair. Molecular docking results showed that the key active ingredients had good binding activity with the core targets, especially rutin had a strong binding ability with TNF and ESR1.

Conclusion Huanglian Jiedu Decoction exerts multiple therapeutic effects such as anti-inflammatory, immune regulation and tissue protection through the comprehensive regulation of multiple components, multiple targets and multiple pathways, providing a reference basis for its clinical application and subsequent mechanism research.

1. 刘琦, 李珂, 韩亚洲, 等. “乳痈”中医诊疗源流考[J]. 中医学报(英文), 2025, 10(2): 86-93.LiuQ, LiK, HanYZ, et al. Investigation on the historical origins of traditional Chinese medicine diagnosis and treatment of "Ruyong (breast abscess)"[J]. Chinese Medicine and Natural Products, 2025, 10(2): 86-93. DOI: 10.1055/s-0045-1809381.

2. BlackmonMM, NguyenH, VadakkekutES, et al. Acute Mastitis[M/OL]. Treasure Island (FL): StatPearls Publishing, 2026. https://pubmed.ncbi.nlm.nih.gov/32491714/.

3. 胡慧文, 韩钦瑜, 任传鑫, 等. 中医药治疗急性乳腺炎的研究进展[J]. 中国中医急症, 2023, 32(12): 2237-2240.HuHW, HanQY, RenCX, et al. Research progress in the treatment of acute mastitis with traditional Chinese medicine[J]. Journal of Emergency in Traditional Chinese Medicine, 2023, 32(12): 2237-2240. DOI: 10.3969/j.issn.1004-745X.2023.12.046.

4. 宋雪, 吴玮, 司徒红林, 等. 急性乳腺炎中医治疗思路与特色优势分析[J]. 中华中医药杂志, 2021, 36(6): 3726-3729.SongX, WuW, SituHL, et al. Analysis of thinking and characteristic advantages of treating acute mastitis in traditional Chinese medicine[J]. China Journal of Traditional Chinese Medicine and Pharmacy, 2021, 36(6): 3726-3729. DOI: 10.13935/j.cnki.sjzx.210623.

5. 裴晓华, 李建蓉.中医药诊治乳腺炎的现状与展望[J]. 北京中医药, 2025, 44(6): 676-680.PeiXH, LiJR. Current status and prospects of traditional Chinese medicine in the diagnosis and treatment of mastitis[J]. Beijing Journal of Traditional Chinese Medicine, 2025, 44(6): 676-680. DOI: 10.16025/j.1674-1307.2025.06.001.

6. KvistLJ, RydhstroemH. Factors related to breast abscess after delivery: a population-based study[J]. Bjog, 2005, 112(8):1070. DOI: 10.1111/j.1471-0528.2005.00659.x.

7. 张振东, 蒋鑫, 刘秋月, 等. 黄连解毒汤方证解析、药理机制及异病同治临床应用研究进展[J].中草药, 2025, 56(8): 2012-2020.ZhangZD, JiangX, LiuQY, et al. Research progress on syndrome analysis, pharmacological mechanisms and clinical application of treating different diseases with same therapy of Huanglian Jiedu decoction[J]. Chinese Traditional and Herbal Drugs, 2025, 56(8): 2012-2020. DOI: 10.7501/j.issn.0253-2670.2025.22.032.

8. 江思琪, 商培钊, 刘震远, 等. 黄连解毒汤药理活性研究进展及质量标志物预测分析[J]. 中国现代中药, 2025, 27(10): 1892-1900.JiangSQ, ShangPZ, LiuZY, et al. Research progress on pharmacological activity of huanglian jiedu decoction and quality marker prediction and analysis[J]. Modern Chinese Medicine, 2025, 27(10): 1892-1900. DOI: 10.13313/j.issn.1673-4890.20241108002.

9. 周学红. 穴位按压与犀黄丸合黄连解毒汤联合西药治疗急性乳腺炎随机平行对照研究[J]. 实用中医内科杂志, 2014, 28(1): 89-91.ZhouXH. A Randomized Parallel Controlled Study on Acupressure Combined with Xihuang Pill and Huanglian Jiedu Decoction plus Western Medicine in the Treatment of Acute Mastitis[J]. Journal of Practical Traditional Chinese Internal Medicine, 2014, 28(1): 89-91.  DOI: 10.3969/j.issn.1671-7813.2014.01.44.

10. 王素梅, 袁云菲, 张蔚玲, 等. 黄芩多糖对COX-2/PGE2/Akt通路及溃疡性结肠炎的影响[J]. 中南医学科学杂志, 2025, 53(6): 969-972.WangSM, YuanYF, ZhangWL, et al. Effects of scutellaria baicalensis polysaccharide on COX-2/PGE2/Akt pathway and ulcerative colitis[J]. Medical Science Journal of Central South China, 2025, 53(6): 969-972. DOI: 10.15972/j.cnki.43-1509/r.2025.06.006.

11. 梁莹, 张晶晶, 郑雨珠, 等. 黄连及其药对研究进展[J/OL].中华中医药学刊,1-12.[2026-05-19]. LiangY, ZhangJJ, ZhengYZ, et al. Research progress of coptidis rhizoma and its herbal pairs[J/OL]. Chinese Archives of Traditional Chinese Medicine, 1-12.[2026-05-19]. DOI: 10.13969/j.issn.1673-7717.20260506.1308.002.

12. 路舜,崔红倩,申远.黄柏与关黄柏化学成分及药理作用研究进展[J].新乡医学院学报, 2023, 40(5): 478-482.LuS, CuiHQ, ShenY. Research progress on the chemical constituents and pharmacological effects of phellodendri chinensis cortex and phellodendri amurensis cortex[J]. Journal of Xinxiang Medical University, 2023, 40(5): 478-482. DOI: 10.7683/xxyxyxb.2023.05.015.

13. 陈子怡, 张冰凝, 王惠瑶, 等. 栀子及其药对研究进展[J/OL]. 中华中医药学刊, 1-16.[2026-05-18]. ChenZY, ZhangBN, WangHY, et al. Research progress of Gardenia jasminoides and its herbal pairs[J/OL]. Chinese Archives of Traditional Chinese Medicine,1-16.[2026-05-18]. DOI: 10.13969/j.issn.1673-7717.20251127.1627.026.

14. 赵长围, 张胜亮, 李诗媛, 等. 基于网络药理学和分子对接探讨大承气汤对结肠癌术后肠上皮修复的作用机制[J/OL]. 实用中医内科杂志, 1-16.[2026-05-18]. ZhaoCG, ZhangSL, LiSY, et al. Mechanism of dachengqi decoction on intestinal epithelial repair after colon cancer surgery based on network pharmacology and molecular docking[J/OL]. Journal of Practical Traditional Chinese Internal Medicine, 1-16.[2026-05-18]. DOI: 10.13729/j.issn.1671-7813.20260104.1630.004.

15. 李心乐, 李小竟, 赖鸿鹄, 等. 基于网络药理学和分子对接技术探讨归脾汤治疗失眠的作用机制[J]. 环球中医药, 2025, 18(6): 1085-1091.LiXL, LiXJ, LaiHH, et al. Exploring the mechanism of action of Guipi decoction in treating insomnia based on network pharmacology and molecular docking[J]. Global Traditional Chinese Medicine, 2025, 18(6): 1085-1091. DOI: 10.3969/j.issn.1674-1749.2025.06.009.

16. 王春艳.基于网络药理学-分子对接分析失苔刺知丸治疗脑卒中缺血再灌注损伤的作用机制[J/OL]. 吉林医药学院学报, 2026: 1-14. [2026-01-13]. WangCY. Mechanism of Shitai Cizhi Pill in treating cerebral ischemia-reperfusion injury based on network pharmacology and molecular docking[J/OL]. Journal of Jilin Medical University, 2026: 1-14. [2026-01-13]. DOI: 10.13845/j.cnki.issn1673-2995.20251230.001.

17. 白凯迪, 杨宇婷, 史亚军, 等. 基于网络药理学及分子对接探讨乳乐方治疗乳腺增生的作用机制[J]. 现代中医药, 2025, 45(3): 73-82.BaiCD, YangYT, ShiYJ, et al. Mechanism of Ruele Fang in treating mammary gland hyperplasia based on network pharmacology and molecular docking[J]. Modern Chinese Medicine, 2025, 45(3): 73-82. DOI: 10.13424/j.cnki.mtcm.2025.03.015.

18. 汪如庆, 何文睿, 买春慧. 蒲公英治疗产后急性乳腺炎的作用机制探究进展[J]. 医学信息, 2025, 38(1): 189-192.WangRQ, HeWR, MaiCH. Research progress on the mechanism of dandelion in the treatment of postpartum acute mastitis[J]. Medical Information, 2025, 38(1): 189-192. DOI: 10.3969/j.issn.1006-1959.2025.01.039.

19. 李红晓, 杨波, 马从乾. 负压封闭引流联合黄连解毒汤灌洗治疗湿热毒盛证糖尿病足的疗效分析[J]. 实用医院临床杂志, 2025, 22(4): 153-158.LiHX, YangB, MaCQ. Analysis of the therapeutic effect of negative pressure sealing drainage combined with Huang-lian-jie-du decoction irrigation in the treatment of diabetic foot with damp-heat toxicity syndrome[J]. Practical Journal of Clinical Medicine, 2025, 22(4): 153-158. DOI: 10.3969/j.issn.1672-6170.2025.04.030.

20. 李东方, 曹玉净. 黄连解毒汤治疗慢性骨髓炎热毒壅盛型疗效观察[J]. 中医临床研究, 2017, 15(11): 98-100.LiDF, CaoYJ. Clinical observations on the therapeutic effect of Huanglian Jiedu Decoction in treating chronic osteomyelitis of heat-toxicity accumulation[J]. Chinese Medicine Modern Distance Education of China, 2017, 9(11): 98-100. DOI: 10.3969/j.issn.1672-2779.2017.11.043.

21. 武玉洁, 齐炼文, 张蕾. 黄连解毒汤活性成分与药理作用研究进展[J]. 药学进展, 2025, 49(8): 648-657.WuYJ, QiLW, ZhangL. Research progress of active ingredients and pharmacological action of Huang-Lian Jie-Du Decoction[J]. Progress in Pharmaceutical Sciences, 2025, 49(8): 648-657. DOI: 10.20053/j.issn1001-5094.20250021.

22. 张任珣, 李金文, 丁旺, 等. 中药调控 JAK2/STAT3 信号通路治疗溃疡性结肠炎的研究进展[J/OL]. 中国实验方剂学杂志, 2025: 1-19. [2025-06-24] (2025-12-13). ZhangRX, LiJW, DingW, et al. Research progress on traditional chinese medicine regulating jak2/stat3 signaling pathway in the treatment of ulcerative colitis[J/OL]. Chinese Journal of Experimental Traditional Medical Formulae,2025:1-19.[2025-06-24] (2025-12-13). DOI: 10.13422/j.cnki.syfjx.20251426.

23. 聂志倩, 马小霞, 锁俊涛, 等. 基于转录组学研究槐定碱对炎症性巨噬细胞的调控作用机制[J]. 宁夏医科大学学报, 2025, 47(5): 482-490.NieZQ, MaXX, SuoJT, et al. The mechanism of sophoridine regulation on inflammatory macrophages is studied based on transcriptomics[J]. Journal of Ningxia Medical University, 2025, 47(5): 482-490. DOI: 10.16050/j.cnki.issn1674-6309.2025.05.008.

24. 钟培瑞, 廖瑛, 伍琦, 等. ICAM1在电针治疗LPS诱导急性肺损伤大鼠中的作用机制[J].中国老年学杂志, 2025, 45(8): 1899-1903.ZhongPR, LiaoY, WuQ, et al. The mechanism of ICAM1 in the treatment of LPS induced acute lung injury in rats with electroacupuncture[J]. Chinese Journal of Gerontology, 2025, 45(8): 1899-1903. DOI: 10.3969/j.issn.1005-9202.2025.08.026.

25. 何林霞, 乐颖娜, 王蕊萍, 等. 基于网络药理学研究海金沙-金钱草-乌药治疗肾结石的作用机制[J]. 中南药学, 2025, 23(7): 1959-1965.HeLX, LeYN, WangYP, et al. Mechanism of lygodii spora-lysimachiae herba-linderae radix for renal calculi by network pharmacology[J]. Central South Pharmacy, 2025, 23(7): 1959-1965. DOI: 10.7539/j.issn.1672-2981.2025.07.021.

26. LeeSH, SonJK, JeongBS, et al. Progress in the studies on rutaecarpine[J]. Molecules, 2008, 13(2):272-300. DOI: 10.3390/molecules13020272.

27. EdwardsH, JavedK, YadevK, et al. Therapeutic potential of salvigenin to combat atrazine induced liver toxicity in rats via regulating Nrf-2/Keap-1 and NF-κB pathway[J]. Pestic Biochem Physiol, 2024, 202: 105966. DOI: 10.1016/j.pestbp.2024.105966.

28. NagaiT, MoriguchiR, SuzukiY, et al. Mode of action of the anti-influenza virus activity of plant flavonoid, 5,7,4'-trihydroxy-8-methoxyflavone, from the roots of Scutellaria baicalensis[J]. Antiviral Res, 1995, 26(1): 11-25. DOI: 10.1016/0166-3542(94)00062-d.

29. NagaiT, SuzukiY, TomimoriT, et al. Antiviral activity of plant flavonoid, 5,7,4'-trihydroxy-8-methoxyflavone, from the roots of Scutellaria baicalensis against influenza A (H3N2) and B viruses[J]. Biol Pharm Bull, 1995, 18(2): 295-9. DOI: 10.1248/bpb.18.295.

30. ChenJY, YangYJ, MaXQ, et al. Neobaicalein inhibits Th17 cell differentiation resulting in recovery of Th17/Treg ratio through Blocking STAT3 signaling activation[J]. molecules, 2022, 28(1): 18. DOI: 10.3390/molecules28010018.

31. 王沛明, 陈文, 孟宪丽. 黄芩有效成分在炎症通路中的作用靶点研究进展[J].中国实验方剂学杂志, 2016, 22(17): 193-197.WangMM, ChenW, MengXL. Research of effective components of scutellariae radix on action targets in inflammation pathway[J]. Chinese Journal of Experimental Traditional Medical Formulae, 2016, 22(17): 193-197.  DOI: 10.13422/j.cnki.syfjx.201617193.

32. 韩荣欣, 张红印, 沈颖昕, 等. 蚊子草中黄酮类成分及其生物活性研究[J]. 时珍国医国药, 2020, 31(5): 1106-1110.HanRX, ZhangHY, ShenYX, et al. Study on flavonoids from Filipendula palmata and their biological activities[J]. Lishizhen Medicine and Materia Medica Research, 2020, 31(5): 1106-1110.  DOI: 10.3969/j.issn.1008-0805.2020.05.022.

33. LuanY, LvR, WangQ, et al. A comparative study of changes in Huanglian Jiedu decoction with combined decoction and single decoction based on metabolomics-physical characterization-transcriptomics correlation analysis[J]. Pharmaceuticals (Basel), 2025, 18(12): 1815. DOI: 10.3390/ph18121815.