目的 采用網(wǎng)絡(luò)藥理學(xué)技術(shù)及分子對(duì)接虛擬驗(yàn)證的方法探討蓽鈴胃痛顆粒治療慢性胃炎的作用機(jī)制。方法 通過TCMSP、TCMID、ETCM等數(shù)據(jù)庫及文獻(xiàn)檢索，篩選蓽鈴胃痛顆?；钚猿煞趾皖A(yù)測靶點(diǎn)，利用GEO數(shù)據(jù)庫、PharmGKB、Gene Card、OMIM數(shù)據(jù)庫篩選出慢性胃炎的相關(guān)靶點(diǎn)；采用Cytoscape 3.7.2軟件構(gòu)建“化合物-藥物-靶點(diǎn)-疾病”網(wǎng)絡(luò)圖和靶點(diǎn)蛋白相互作用（PPI）網(wǎng)絡(luò)，基于David數(shù)據(jù)庫進(jìn)行基因本體（GO）功能和京都基因與基因組百科全書（KEGG）通路富集分析，并對(duì)核心成分與靶點(diǎn)進(jìn)行分子對(duì)接。結(jié)果 篩選出182個(gè)有效成分，1 116個(gè)藥物靶點(diǎn)，3 443個(gè)疾病靶點(diǎn)，根據(jù)“化合物-藥物-靶點(diǎn)-疾病”網(wǎng)絡(luò)和PPI網(wǎng)絡(luò)的拓?fù)鋵W(xué)分析結(jié)果，篩選出腫瘤壞死因子（TNF）、白細(xì)胞介素-6（IL-6）、蛋白激酶B1（Akt1）、TP53等關(guān)鍵靶點(diǎn)，苯丙氨酸、槲皮素、吳茱萸次堿、山柰酚、四氫小檗堿等核心成分，P＜0.05的GO條目1 134個(gè)，KEGG通路186條；分子對(duì)接顯示關(guān)鍵靶點(diǎn)與核心成分有強(qiáng)烈的關(guān)聯(lián)性。結(jié)論 蓽鈴胃痛顆粒通過苯丙氨酸、槲皮素、吳茱萸次堿、山柰酚等有效成分治療慢性胃炎。

Objective To discuss the mechanism of Beiling Weitong Granules in treatment of chronic gastritis by using network pharmacological technology and molecular docking. Methods The active components and predicted targets of Beling Weitong Granules were screened through TCMSP, TCMID, ETCM, and other databases and literature retrieval. The related targets of chronic gastritis were screened by GEO database, PharmGKB, GeneCard, and OMIM database. The “compound - drug - target - disease” network diagram and PPI network were constructed using Cytoscape 3.7.2 software. GO function and KEGG pathway were analyzed based on the David database, and the core components were molecule-docked with the target. Results A total of 182 active ingredients, 1 116 drug targets, and 3 443 disease targets were screened out. Key targets such as TNF, IL-6, Akt1, and TP53 were screened out according to the topological analysis results of “compound - drug - target - disease” network and PPI network. The core components of phenylalanine, quercetin, rutaecarpine, kaempferol, canadine were screened. There were 1 134 GO items and 186 KEGG channels with P < 0.05. Molecular docking showed that key targets were strongly correlated with core components. Conclusion Biling Weitong Granules treat chronic gastritis with effective ingredients such as phenylalanine, quercetin, rutaecarpine, and kaempferol.

R285.5

吉林省衛(wèi)生健康科技技能提升項(xiàng)目（2022LC086）