采用硅胶柱色谱法分离了金丝桃中乙酸乙酯的化学成分,凝胶柱层析,和高效液相色谱法。通过现代光谱技术(NMR,MS,IR,和紫外线),并通过网络药理学和分子对接方法对潜在的抗炎靶点和作用通路进行分析和预测。从喜马拉雅中分离出10种化合物,鉴定为5,9,11-三羟基-3,3-二甲基-3H,8H-苯并[6,7][1,4]二氧杂[2,3-f]苯并吡喃-8-酮(1),桦木酸(2),去甲基托罗法拉酮C(3),山奈酚(4),槲皮素(5),hyperwightinB(6),黄氧蒽酮B(7),1,7-二羟基-黄原酮(8),大黄素(9),和1,7-二羟基-4-甲氧基-黄原酮(10)。其中,化合物1是一种新化合物,化合物2-10为首次从喜马拉雅中分离得到。网络药理学筛选了60个关键抗炎靶点。通过作用于TNF,AKT1、CASS3和其他关键目标,涉及PI3K-AKT信号通路,IL-17信号通路,VEGF信号通路,MAPK信号通路,和其他信号通路,和磷酸化,细胞迁移和运动,蛋白酪氨酸激酶,和其他生物过程被调节以实现抗炎作用。分子对接结果表明,上述组分与核心靶标具有良好的结合性能。
The chemical constituents of ethyl acetate from Hypericum himalaicum were isolated by silica gel column chromatography, gel column chromatography, and high-performance liquid chromatography. The structure of the isolated compounds was identified by modern spectral techniques(NMR, MS, IR, and UV), and the potential anti-inflammatory targets and action pathways were analyzed and predicted by network pharmacology and molecular docking methods.Ten compounds were isolated from H. himalaicum and identified as 5,9,11-trihydroxy-3,3-dimethyl-3H,8H-benzo[6,7][1,4]dioxepino[2,3-f]chromen-8-one(1), betulinic acid(2), demethyltorosaflavone C(3), kaempferol(4), quercetin(5), hyperwightin B(6), toxyloxanthone B(7), 1,7-dihydroxy-xanthone(8), emodin(9), and 1,7-dihydroxy-4-methoxy-xanthone(10). Among them, compound 1 was a new compound, and compounds 2-10 were isolated from H. himalaicum for the first time. Network pharmacology screened 60 key anti-inflammatory targets. By acting on TNF, AKT1, CASP3, and other key targets, involving PI3K-AKT signaling pathway, IL-17 signaling pathway, VEGF signaling pathway, MAPK signaling pathway, and other signaling pathways, and phosphorylation, cell migration and movement, protein tyrosine kinase, and other biological processes were regulated to achieve anti-inflammatory effects. The results of molecular docking show that the above components have good binding properties with the core targets.