Chongqing Three Gorges Medical College, Chongqing, P.R. China.
Medicine (Baltimore). 2024 May 10;103(19):e38085. doi: 10.1097/MD.0000000000038085.
Modern medicine has no cure for the xerostomia caused by the early onset of Sjögren's syndrome. Mume Fructus is a common Chinese herbal medicine used to relieve xerostomia. However, the molecular mechanisms of the effects of Mume Fructus are unknown. In this study, network pharmacology and molecular docking were used to investigate the mechanisms of action of Mume Fructus on Sjögren's syndrome.
The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database was used to identify the active components and targets of Mume Fructus, and the UniProt database was used to identify the genes encoding these targets. SS-related targets were also identified from the GeneCards and OMIM databases. By finding the intersection of the targets of the compounds and the targets of Sjögren's syndrome, the predicted targets of Mume Fructus in the treatment of Sjögren's syndrome were obtained. Further investigation of the active compounds and their targets was carried out by constructing a network of "medicine-candidate compound-target-disease" using Cytoscape 3.7.2, the Protein-Protein Interaction network using the STRING database and Cytoscape 3.7.2, and key targets were identified by Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis on R software. Finally, molecular docking was used to verify the affinity of the candidate compounds to the key targets.
Quercetin, beta-sitosterol, and kaempferol in Mume Fructus interact with AKT1, IL-6, IL-1B, JUN, CASP3, and MAPK8. These results suggest that Mume Fructus exerts its therapeutic effects on the peripheral gland injury of Sjögren's syndrome and its secondary cardiovascular disease and tumorigenesis through anti-inflammatory, anti-oxidant, and anti-tumor pathways.
With network pharmacology, this study systematically identified the main active components, targets, and specific mechanisms of the therapeutic effects of Mume Fructus on Sjögren's syndrome, providing both a theoretical basis and research direction for further investigations on Mume Fructus.
现代医学尚无方法治愈干燥综合征早期发病引起的口干症。乌梅是一种常用的中药，用于缓解口干症。然而，乌梅治疗口干症的分子机制尚不清楚。本研究采用网络药理学和分子对接方法探讨乌梅治疗干燥综合征的作用机制。
利用中药系统药理学数据库与分析平台数据库鉴定乌梅的活性成分和作用靶点，利用 UniProt 数据库鉴定这些靶点编码的基因。从 GeneCards 和 OMIM 数据库中也鉴定了与 SS 相关的靶点。通过找到化合物靶点与干燥综合征靶点的交集，获得乌梅治疗干燥综合征的预测靶点。进一步利用 Cytoscape 3.7.2 构建“药物-候选化合物-靶标-疾病”网络，利用 STRING 数据库和 Cytoscape 3.7.2 构建蛋白质-蛋白质相互作用网络，利用 R 软件对活性化合物及其靶点进行基因本体论和京都基因与基因组百科全书富集分析，鉴定关键靶点。最后，采用分子对接验证候选化合物与关键靶点的亲和力。
乌梅中的槲皮素、β-谷甾醇和山奈酚与 AKT1、IL-6、IL-1B、JUN、CASP3 和 MAPK8 相互作用。这些结果表明，乌梅通过抗炎、抗氧化和抗肿瘤途径对干燥综合征的外周腺体损伤及其继发性心血管疾病和肿瘤发生发挥治疗作用。
本研究采用网络药理学方法系统地鉴定了乌梅治疗干燥综合征的主要活性成分、靶点和具体作用机制，为进一步研究乌梅提供了理论依据和研究方向。
