目的 基于網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)研究阿拉坦五味丸治療慢性胃炎的分子機(jī)制。方法 通過TCMSP、BATMAN-TCM數(shù)據(jù)庫和中國知網(wǎng)、維普、萬方檢索庫確定阿拉坦五味丸活性成分，并從Swiss Targer Prediction、SEA、Pharm Mapper平臺中預(yù)測活性成分相關(guān)靶點(diǎn)，在DisGeNET和GeneCard數(shù)據(jù)庫中收集慢性胃炎相關(guān)靶點(diǎn)。將活性成分靶點(diǎn)與疾病靶點(diǎn)取交集，并構(gòu)建“藥物–活性成分–核心靶點(diǎn)”相互作用網(wǎng)絡(luò)，利用STRING數(shù)據(jù)庫構(gòu)建蛋白相互作用（PPI）網(wǎng)絡(luò)；應(yīng)用Metascape數(shù)據(jù)庫進(jìn)行基因本體（GO）功能及京都基因與基因組百科全書（KEGG）通路富集分析；使用AutoDock 4.2.6軟件對阿拉坦五味丸的關(guān)鍵活性成分和PPI網(wǎng)絡(luò)中的核心靶點(diǎn)進(jìn)行分子對接，以評價(jià)其結(jié)合能力。結(jié)果 共獲得阿拉坦五味丸活性成分30個(gè)，治療慢性胃炎的核心靶點(diǎn)106個(gè)。分析PPI網(wǎng)絡(luò)獲知腫瘤壞死因子（TNF）、白蛋白（ALB）、白細(xì)胞介素（IL）-6、蛋白激酶B1（Akt1）、血管內(nèi)皮生長因子A（VEGFA）、表皮生長因子受體（EGFR）起主要作用。GO富集分析主要涉及對無機(jī)物的反應(yīng)、磷酸化的正調(diào)控和細(xì)胞死亡的正調(diào)控等生物過程，蛋白激酶活性、蛋白激酶結(jié)合和蛋白酪氨酸激酶活性等分子功能，膜筏、薄膜側(cè)面、囊泡腔及受體復(fù)合物等細(xì)胞組分。KEGG通路分析主要涉及癌癥通路、癌癥中的蛋白聚糖、糖尿病并發(fā)癥中的糖基化終末產(chǎn)物-糖基化終產(chǎn)物受體（AGE-RAGE）信號通路等。分子對接結(jié)果顯示，阿拉坦五味丸中五靈脂二萜酸、鞣花酸、槲皮素與關(guān)鍵靶點(diǎn)之間具有較好的親和力。結(jié)論 阿拉坦五味丸可能通過五靈脂二萜酸、鞣花酸、槲皮素等主要活性成分作用TNF、ALB、IL-6等靶點(diǎn)，可能通過參與癌癥的發(fā)病途徑、糖尿病并發(fā)癥中的AGE-RAGE、低氧誘導(dǎo)因子-1（HIF-1）、磷脂酰肌醇3-激酶/蛋白激酶B（PI3K/Akt）等信號通路有效治療慢性胃炎。

Objective To study the molecular mechanism of Alatan Wuwei Pills in treatment of chronic gastritis based on network pharmacology and molecular docking technology. Methods To determine the active ingredients of Alatan Wuwei Pills through TCMSP, BATMAN-TCM databases, as well as CNKI, VIP, and Wanfang search databases. To predict active ingredient related targets from Swiss Targer Prediction, SEA, and Pharm Mapper platforms, and chronic gastritis related targets were collected from DisGeNET and GeneCard databases. Intersect the active ingredient target with the disease target, build an interaction network of “drugs–active ingredients–core targets”, using the STRING database to construct a PPI network, applying the Metascape database to analyze GO functions and KEGG pathway enrichment. Using the AutoDock 4.2.6 software to perform molecular docking on the key active ingredients of Alatan Wuwei Pills and the core targets in the PPI network to evaluate their binding ability. Results A total of 30 active ingredients were obtained from Alatan Wuwei Pills, and 106 core targets were identified for the treatment of chronic gastritis. Analyzing the PPI network reveals that TNF, ALB, IL-6, Akt1, VEGFA, and EGFR play a major role. GO enrichment analysis mainly involves reactions to inorganic substances, regulation of phosphorylation, regulation of cell death and other biological process, protein kinase activity, protein kinase binding, protein tyrosine kinase activity and other molecular function, membrane rafts, side of membrane, vesicle lumen, receptor complex and other cellular components. KEGG pathway analysis mainly involves cancer pathway, proteoglycan in cancer, AGE-RAGE signaling pathway in diabetes complications, etc. The molecular docking results showed that there was a good affinity between the diterpenoid acid, tannic acid, quercetin and key targets in Alatan Wuwei Pills. Conclusion Alatan Wuwei Pills may act on targets such as TNF, ALB, and IL-6 through the main active ingredients of wulingzhic acid, ellagic acid, quercetin etc, it may be through participating in proteoglycan in cancer, AGE-RAGE signaling pathway in diabetes complications, HIF-1, PI3K/Akt and other signaling pathways.

R285；R286.5

呼倫貝爾市蒙醫(yī)醫(yī)院院級項(xiàng)目（YJ23-015）