扬州大学学报（农业与生命科学版）2026，Vol.47Issue(2)：59-74,16.DOI:10.16872/j.cnki.1671-4652.2026.02.007
基于网络药理学、分子对接和分子动力学探讨乌梅丸治疗溃疡性结肠炎的作用机制
Exploring the mechanisms of action of Wumei pill in treating ulcerative colitis based on network pharmacology,molecular docking,and molecular dynamics
摘要
Abstract
To elucidate the pharmacodynamic material basis and molecular mechanism of Wumei pill in the treatment of ulcerative colitis(UC)by integrating network pharmacology,molecular docking,and molecular dynamics(MD)simula-tions.Twenty-one key active components of Wumei pill and 97 UC-related therapeutic targets were identified.PPI net-work analysis highlighted 20 core targets,including IL-6,TNF,IL-1β,and PTGS2.GO and KEGG enrichment analyses revealed that these targets were mainly involved in inflammatory regulation,immune homeostasis,and mucosal barrier pro-tection,and were enriched in UC-related pathways such as TNF,L-17,NF-κB,HIF-1,and PI3K-Akt signaling.Molecular docking demonstrated strong binding affinities between core components(e.g.zingerone,ligustilide,berberine,cinnamal-dehyde)and core targets.MD simulations further confirmed the structural stability of IL-6-zingerone,IL-1β-ligustilide,PTGS2-berberine,and TNF-cinnamaldehyde complexes during 100 ns simulations.Human normal colonic epithelial cell line NCM-460 was used to establish a colonic epithelial inflammation model.The experiment was divided into the control group,model group,mesalazine group,and berberine low-,medium-,and high-concentration treatment groups.The protein expression levels of TNF-α and IL-1β were detected by immunofluorescence assay.Compared with the control group,the expressions of IL-1β and TNF-α in the model group were significantly upregulated(P＜0.001).All treatment groups(berberine low-,medium-,and high-dose groups and mesalazine group)could significantly inhibit the expressions of these two factors(compared with the model group,P＜0.05,P＜0.001).Compared with the positive drug mesalazine group,berberine exhibited a dose-dependent manner:the effect of its high-dose group was comparable to that of mesala-zine,while the expression levels of the two factors in the low-and medium-dose groups were significantly higher(P＜0.05,P＜0.01).These findings suggest that Wumei pill exerts therapeutic effects on UC through multi-component and multi-target synergistic regulation of inflammation,oxidative stress,and mucosal repair pathways.This study provides a theoretical foundation for the modern pharmacological elucidation and clinical application of Wumei pill.关键词
溃疡性结肠炎/乌梅丸/网络药理学/分子对接/分子动力学模拟Key words
ulcerative colitis/Wumei pill/network pharmacology/molecular docking/mole cular dynamics simulation分类
医药卫生引用本文复制引用
刘超越,金同会,杜宇,王滢,李国峰,李玉国,王汉..基于网络药理学、分子对接和分子动力学探讨乌梅丸治疗溃疡性结肠炎的作用机制[J].扬州大学学报（农业与生命科学版）,2026,47(2):59-74,16.基金项目
国家自然科学基金资助项目(82074328) （82074328）
吉林省科技发展计划重点项目(YDZJ202401132ZYTS) （YDZJ202401132ZYTS）
