目的 基于網(wǎng)絡(luò)藥理學(xué)方法和分子對接技術(shù)探究心可舒片治療高血壓的作用機(jī)制。方法 利用TCMSP、HERB、ETCM數(shù)據(jù)庫和Swiss Target Prediction平臺(tái)檢索心可舒片的活性成分及作用靶點(diǎn)；通過OMIM、GeneCards、TTD和DrugBank數(shù)據(jù)庫獲取高血壓的相關(guān)靶點(diǎn)。篩選出藥物與疾病的交集靶點(diǎn)，通過Cytoscape 3.7.2軟件和STRING數(shù)據(jù)庫分別構(gòu)建“中藥–活性成分–靶點(diǎn)–疾病”及蛋白相互作用（PPI）網(wǎng)絡(luò)并篩選出關(guān)鍵活性成分和核心靶點(diǎn)。運(yùn)用DAVID數(shù)據(jù)庫進(jìn)行基因本體（GO）及京都基因與基因組百科全書（KEGG）通路富集分析，利用AutoDockTools軟件進(jìn)行分子對接驗(yàn)證。結(jié)果 共獲得心可舒片活性成分147個(gè)，藥物與疾病的交集靶點(diǎn)262個(gè)。心可舒片治療高血壓的關(guān)鍵活性成分為丹參醇A、香紫蘇醇、三裂鼠尾草素等；核心靶點(diǎn)為原癌基因酪氨酸蛋白激酶Src（SRC）、腫瘤壞死因子（TNF）、信號轉(zhuǎn)導(dǎo)和轉(zhuǎn)錄激活因子3（STAT3）等。GO富集分析涉及238個(gè)生物學(xué)過程，41個(gè)細(xì)胞組分，81個(gè)分子功能。KEGG富集分析涉及131條信號通路，包括鈣信號通路、神經(jīng)活性配體-受體相互作用、糖尿病并發(fā)癥晚期糖基化終產(chǎn)物（AGE）及其受體（RAGE）信號通路等。分子對接顯示關(guān)鍵活性成分與核心靶點(diǎn)之間有良好的結(jié)合活性。結(jié)論 心可舒片可通過多成分、多靶點(diǎn)、多途徑發(fā)揮對高血壓的治療作用，為臨床應(yīng)用提供依據(jù)。

Objective To explore the mechanism of Xinkeshu Tablets in treatment of hypertension based on network pharmacology and molecular docking. Methods The active ingredients and targets of Xinkeshu Tablets were retrieved by TCMSP, HERB, ETCM Database and Swiss Target Prediction Platform. The relevant targets of hypertension were obtained from OMIM, GeneCards, TTD and DrugBank database. Screening out the common targets of drug and disease, the “traditional Chinese medicine–active ingredient–target–disease” and protein-protein interaction (PPI) network was constructed through Cytoscape 3.7.2 software and STRING database respectively, then the key active ingredients and core targets were screened out. Gene ontology (GO) analysis and kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis was carried out with the help of DAVID database, molecular docking verification was performed by using AutoDockTools software. Results A total of 147 active ingredients of Xinkeshu Tablets were collected, 262 common targets between drug and disease were obtained. Among them, the key active ingredients of Xinkeshu Tablets in treatment of hypertension were danshenol, sclareol, salvigenin etc. The core targets were SRC, TNF, STAT3 etc. GO enrichment analysis involved 238 biological processes, 41 cellular components and 81 molecular functions. KEGG enrichment analysis involved 131 signaling pathways including calcium signaling pathway, neuroactive ligand-receptor interaction, AGE-RAGE signaling pathway in diabetic complications etc. The molecular docking results showed that the key active ingredients exhibit good binding activity with core targets. Conclusion Xinkeshu Tablets may exert therapeutic effect on hypertension through multiple components, multiple targets and multiple pathways, providing a basis for clinical application.

R285；R286.2