基于网络药理学和分子对接探讨莪术治疗胃溃疡的作用机制  

Exploration on the Mechanism of Curcumae Rhizoma in the Treatment of Gastric Ulcer Based on Network Pharmacology and Molecular Docking

作　　者：臧青民 黄华希 韦梦婷 陈恒 吴雅妮 章烨雯 陈荣 ZANG Qingmin;HUANG Huaxi;WEI Mengting;CHEN Heng;WU Yani;ZHANG Yewen;CHEN Rong(College of Biology and Pharmacy,Yulin Normal University,Yulin 537000,China;College of Biological Sciences and Technology,Yili Normal University,Yining 835000,China;Key Lab.for Resource Plants Protection and Utilization of Yili Valley in Xinjiang,Yili Normal University,Yining 835000,China)

机构地区：[1]玉林师范学院生物与制药学院,广西玉林537000 [2]伊犁师范大学生物科学与技术学院,新疆伊宁835000 [3]伊犁师范大学伊犁河谷资源植物保护与利用重点实验室,新疆伊宁835000

出　　处：《中国野生植物资源》2025年第3期9-17,共9页Chinese Wild Plant Resources

基　　金：广西科技基地和人才专项(桂科AD20159090);玉林师范学院高层次人才科研启动基金(G2018016)。

摘　　要：目的:运用网络药理学和分子对接技术,深入探讨莪术在治疗胃溃疡方面的作用机制。方法:通过TCMSP数据库筛选莪术有效活性成分及其对应作用靶点,并基于疾病数据库检索胃溃疡疾病靶点,利用Venny工具获取莪术活性成分与胃溃疡的共同作用靶点,构建“药物-成分-靶点-疾病”网络及蛋白-蛋白互作(PPI)网络。经GO和KEGG富集分析揭示相互作用机制,最后利用分子对接软件对接活性成分与核心靶点。结果:最终筛选出17个抗胃溃疡活性成分,710个疾病靶点及74个共同靶点。主要的活性成分有双去甲氧基姜黄素、(1S,6R,7R)-4-异亚丙基-1-甲基-7-(3-氧代丁基)诺卡烷-3-酮和(1S,10S),(4S,5S)-吉马酮-1(10),4-二环氧化物,核心靶点包括丝氨酸/苏氨酸蛋白激酶(AKT1)、白细胞介素-6(IL-6)、表皮生长因子受体(EGFR)以及肿瘤坏死因子(TNF)等。分子对接实验显示,主要活性成分双去甲氧基姜黄素、(1S,6R,7R)-4-异亚丙基-1-甲基-7-(3-氧代丁基)诺卡烷-3-酮和(1S,10S),(4S,5S)-吉马酮-1(10),4-二环氧化物与核心靶点AKT1、IL-6、TNF、EGFR和原癌基因酪氨酸蛋白激酶(SRC)的结合能均≤-5.0 kcal/mol,表明它们与靶点有较强的结合能力。结论:莪术治疗胃溃疡的作用机制涉及多成分、多靶点、多通路调节,其主要成分双去甲氧基姜黄素、(1S,6R,7R)-4-异亚丙基-1-甲基-7-(3-氧代丁基)诺卡烷-3-酮和(1S,10S),(4S,5S)-吉马酮-1(10),4-二环氧化物通过调控核心靶点AKT1、IL-6、TNF发挥抗炎和修复胃粘膜的作用。Objective:To explore the mechanisms of Curcumae Rhizoma in treating gastric ulcers using network pharmacology and molecular docking.Methods:The bioactive components of Curcuma Rhizomae and their corresponding targets were screened using the TCMSP database,while gastric ulcer-related targets were retrieved from disease databases.Venny tool was employed to identify intersecting targets between the active components and gastric ulcers.Subsequently,“drug-componenttarget-disease”and protein-protein interaction(PPI)networks were constructed.GO and KEGG enrichment analyses were performed to reveal the interaction mechanisms,followed by molecular docking of active ingredients with key targets using docking software.Results:A total of 17 active components with anti-gastric ulcer activity,710 disease targets,and 74 common targets were identified.The main active components included bisdemethoxycurcumin,(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one,and(1S,10S),(4S,5S)-germacrone-1(10),4-epoxide.Key targets included serine/threonine-protein kinase(AKT1),interleukin-6(IL-6),epidermal growth factor receptor(EGFR),and tumor necrosis factor(TNF).Molecular docking experiments showed that the main active components,bisdemethoxycurcumin,(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one,and(1S,10S),(4S,5S)-germacrone-1(10),4-epoxide,exhibited binding energies≤-5.0 kcal/mol with key targets AKT1,IL-6,TNF,EGFR,and proto-oncogene tyrosine-protein kinase(SRC),indicating strong binding affinities.Conclusion:The mechanism of Curcumae Rhizoma in treating gastric ulcers involved multicomponent,multi-target,and multi-pathway regulation.Its main components,bisdemethoxycurcumin,(1S,6R,7R)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one,and(1S,10S),(4S,5S)-germacrone-1(10),4-epoxide,exerted anti-inflammatory effects and repaired the gastric mucosa by regulating the key targets such as AKT1,IL-6,and TNF.

关 键 词：莪术 胃溃疡 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]