目的 結(jié)合網(wǎng)絡(luò)藥理學和分子對接技術(shù)探究銀丹心泰滴丸治療心絞痛的活性成分和作用機制。方法 運用TCMSP、ETCM、BATMA-TCM、HERB數(shù)據(jù)庫收集銀丹心泰滴丸中4味藥材的成分和靶點，并從GeneCards、OMIM、DisGeNET數(shù)據(jù)庫獲取心絞痛的靶點。通過Cytoscape軟件構(gòu)建銀丹心泰滴丸治療心絞痛的活性成分和交集靶點網(wǎng)絡(luò)圖；采用STRING數(shù)據(jù)庫構(gòu)建交集靶點的蛋白相互作用網(wǎng)絡(luò)圖；運用歐易云平臺進行基因本體（GO）和京都基因與基因組百科全書（KEGG）富集分析；采用分子對接技術(shù)驗證銀丹心泰滴丸治療心絞痛的核心成分和靶點的結(jié)合強度。結(jié)果 銀丹心泰滴丸活性成分有33種，其中異銀杏葉素、銀杏新內(nèi)酯、銀杏內(nèi)酯B、槲皮素、丹參酮I、隱丹參酮、絞股藍皂苷XXVIII、絞股藍素和(−)-龍腦等為其治療心絞痛的核心成分；銀丹心泰滴丸治療心絞痛的交集靶點有53個，主要有免疫炎癥因子白細胞介素（IL）-1B、IL-6、腫瘤壞死因子（TNF）、IL-8和細胞間黏附分子1（ICAM1），血管新生因子血管內(nèi)皮生長因子（VEGF）、人纖溶酶原激活物抑制劑1（SERPINE1）、內(nèi)皮素1（EDN1）、內(nèi)皮型一氧化氮合酶（NOS）2和NOS3；銀丹心泰滴丸治療心絞痛參與IL-17、TNF、核因子-κB（NF-κB）和缺氧誘導因子-1（HIF-1）等信號通路。分子對接證實銀丹心泰滴丸的核心活性成分與心絞痛靶點的結(jié)合力較強。結(jié)論 挖掘了銀丹心泰滴丸治療心絞痛的活性成分、治療靶點和調(diào)控機制，為后期銀丹心泰滴丸的機制探索和個性化治療提供參考。

Objective To investigate the active components and mechanism of Yindan Xintai Dropping Pills in treatment of angina pectoris by network pharmacology and molecular docking technology. Methods To collect the components and targets of 4 herbs in Yindan Xintai Dropping Pills by TCMSP, ETCM, BATMA-TCM and HERB databases, and obtain the targets of angina pectoris from GeneCards, OMIM, and DisGeNET databases.The active components and intersection targets network of Yindan Xintai Dropping Pills in treatment of angina pectoris were constructed by Cytoscape software. To construct the protein interaction map of intersection targets by using STRING database. GO and KEGG was carried out using Ouyi Cloud platform. To verify the binding strength of the core components and targets of Yindan Xintai Dropping Pills in treatment of angina pectoris by molecular docking technology. Results There were 33 active components in Yindan Xintai Dropping Pills, isoginkgetin, bilobalide, ginkgolide B, quercetin, tanshinone I, cryptotanshinone, gypenoside XXVIII, gypsogenin and (-)-borneol were the core components in treatment of angina pectoris.There were 53 intersection targets of Yindan Xintai Dropping Pills in treatment of angina pectoris, including immunoinflammatory factors IL-1B, IL-6, TNF, CXCL8, and ICAM1, angiogenesis factors VEGF, SERPINE1, EDN1, NOS2, and NOS3. Yindan Xintai Dropping Pills in treatment of angina pectoris was involved in IL-17, TNF, NF-κB, and HIF-1 signaling pathways. Molecular docking confirmed that the core active components of Yindan Xintai Dropping Pills had strong binding force with angina pectoris targets. Conclusion The active ingredients, therapeutic targets and regulatory mechanisms of Yindan Xintai Dropping Pills in treatment of angina pectoris were explored, which provides a reference for the mechanism exploration and personalized treatment of Yindan Xintai Dropping Pills in the later stage.

R285;R286.2

新疆維吾爾自治區(qū)自然科學基金資助項目（2024D01C173）