目的 基于網(wǎng)絡(luò)藥理學和分子對接技術(shù)探討復方丹參滴丸治療心絞痛的潛在分子機制。方法 通過中藥系統(tǒng)網(wǎng)絡(luò)藥理學數(shù)據(jù)庫與分析平臺（TCMSP）檢索復方丹參滴丸的活性成分，利用GeneCards、Disgnet和TTD數(shù)據(jù)庫檢索心絞痛疾病相關(guān)靶點，通過String數(shù)據(jù)庫和Metascape開放平臺對復方丹參滴丸與心絞痛的交集靶點進行京都基因與基因組百科全書（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析及基因本體論（gene ontology，GO）注釋。采用SYBYL2.1軟件的Surflex-Dock模塊對篩選的核心成分和核心靶點進行分子對接。結(jié)果 從復方丹參滴丸中篩選出76種活性化合物，涉及500個潛在靶點。復方丹參滴丸成分靶點與心絞痛疾病靶點取交集，共獲得457個交集靶點；復方丹參滴丸治療心絞痛作用靶標的蛋白相互作用（PPI）網(wǎng)絡(luò)中共包含158個節(jié)點，其中重要的靶點有STAT3、TP53、AKT1、JUN、MAPK1、HSP90AA1等。復方丹參滴丸通過調(diào)控炎癥反應、凋亡信號通路、積極調(diào)節(jié)細胞遷移等GO生物過程，參與流體剪切應力與動脈粥樣硬化、PI3K-Akt信號通路、MAPK信號通路、HIF-1信號通路、TNF信號通路、IL17信號通路等信號通路，發(fā)揮治療心絞痛的作用。分子對接結(jié)果表明篩選得到的活性成分與靶點有較強的結(jié)合。結(jié)論 運用網(wǎng)絡(luò)藥理學研究方法推測出復方丹參滴丸治療心絞痛的潛在分子機制及作用靶點，分子對接驗證了篩選的關(guān)鍵活性成分與重要靶點具有較強的結(jié)合活性。

Objective To explore the potential molecular mechanism of Compound Danshen Dripping Pills in treatment of angina pectoris based on network pharmacology and molecular docking technology. Methods The active ingredients of Compound Danshen Dropping Pills were retrieved through the Traditional Chinese Medicine System Network Pharmacology Database and Analysis Platform (TCMSP), and the angina pectoris-related targets were retrieved using GeneCards, Disgnet and TTD databases. KEGG enrichment analysis and GO enrichment analysis were performed with the intersection targets of angina pectoris. The important signaling pathways and biological processes involved in the anti-angina pectoris of Compound Danshen Dropping Pills were predicted. The Surflex-Dock module of SYBYL2.1 software was used for molecular docking of the screened core components and core targets. Results Total 72 active compounds were screened from Compound Danshen Dropping Pills, involving 500 potential targets. The component targets of Compound Danshen Dropping Pills intersected with the targets of angina pectoris, and 457 intersected targets were obtained. The protein-protein interaction (PPI) network of the target of Compound Danshen Dropping Pills in treatment of angina pectoris contains 158 nodes, of which the important targets are STAT3, TP53, AKT1, JUN, MAPK1, HSP90AA1, etc. Compound Danshen Dropping Pills played a role in treatment of angina pectoris by regulating GO biological processes such as inflammatory response, apoptosis signal pathway and actively regulating cell migration, and participating in fluid shear stress and atherosclerosis, PI3K-Akt signal pathway, MAPK signal pathway, HIF-1 signal pathway, TNF signal pathway and IL17 signal pathway. The results of molecular docking showed that the screened active components had strong binding with the target. Conclusion The potential molecular mechanism and target of Compound Danshen Dropping Pills in treatment of angina pectoris were speculated by using the method of network pharmacology. The molecular docking verified that the selected key active ingredients had strong binding activity with important targets.

R285.5

國家自然科學基金資助項目（81904038）；陜西省科技廳重點研發(fā)計劃項目（2020SF-277）；陜西中醫(yī)藥大學校級課題（2020GP24）