基于UPLC-Q-Exactive Plus-Orbitrap MS的丹参提取物成分表征及其抗血栓作用谱效相关药效物质基础解析

目的 研究不同产地丹参Salvia miltiorrhiza提取物化学成分与其抗血栓作用的谱效关系，分析丹参提取物的抗血栓活性成分。方法 采用超高效液相色谱-四极杆-静电轨道阱-高分辨质谱（UPLC-Q-Exactive Orbitrap MS）法建立丹参提取物的指纹图谱；结合层次聚类分析（hierarchical cluster analysis,HCA）、正交偏最小二乘-判别分析（orthogonal partial least squares-discrimination analysis,OPLS-DA）探讨不同产地丹参的成分差异；以斑马鱼为模式生物测定不同产地丹参提取物的抗血栓活性；利用偏最小二乘回归（partial least squares regression,PLSR）分析进行谱-效相关研究，筛选出药效贡献较大成分。结果 通过聚类分析，60批丹参样品聚为2类；OPLS-DA筛选出2组间的15个差异共有峰；PLSR分析提示在标定的39个共有峰中，与丹参抗血栓活性最相关的化合物可能为峰1（二糖）、峰31（新隐丹参酮）、峰26（丹参醛）、峰34（隐丹参酮）、峰39（二氢隐丹...

Component characterization of Salvia miltiorrhiza extracts based on UPLC-Q-Exactive Plus-Orbitrap MS and analysis of pharmacodynamic material basis related to spectral effect of its antithrombotic activity

Objective To study the spectral effect between chemical components of Salvia miltiorrhiza extracts from different origins and their antithrombotic activity, and analyze the antithrombotic active components of S. miltiorrhiza extracts. Methods The fingerprints of S. miltiorrhiza extracts were established by UPLC-Q-Exactive-Orbitrap MS; The ingredient differences of S. miltiorrhiza from different origins were investigated through hierarchical cluster analysis (HCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA); Zebrafish was used as a model to determine the antithrombotic activity of S. miltiorrhiza extracts from different origins; Partial least squares-discriminant (PLSR) analysis was applied to analyze the spectrum-effect correlation, so as to screen out the ingredients with greater contribution to efficacy. Results It was found that 60 batches of samples were clustered into two categories by cluster analysis; A total of 15 differential common peaks were screened by OPLS-DA between the two groups; PLSR analysis suggested that among the 39 identified common peaks, the compounds most relevant to the antithrombotic activity of S. miltiorrhiza might be peak 1 (disaccharide), peak 31 (neocryptotanshinone), peak 26 (tanshialdehyde), peak 34 (cryptotanshinone), peak 39 (dihydro-crytotanshinone), peak 8 (rosmarinic acid), peak 18 (4-methyl salvianolate B or isomer) and peak 17 (salvianolic acid B). Conclusion This study preliminarily explains the pharmacodynamic material basis of antithrombotic effect of S. miltiorrhiza by means of the spectrum-efficacy of traditional Chinese medicine, which provides scientific basis for the establishment of spectrum-effect related quality evaluation system, and provides data support on the clinical treatment of thrombotic diseases with S. miltiorrhiza.