摘要
采用硅胶柱色谱、凝胶柱色谱、高效液相色谱等手段对西藏金丝桃Hypericum himalaicum乙酸乙酯部位的化学成分进行了分离,并运用现代波谱技术(NMR、MS、IR、UV)对所分离化合物进行结构鉴定,采用网络药理学及分子对接方法对其抗炎的潜在靶点和作用通路进行分析和预测.结果从西藏金丝桃中分离得到10个化合物,鉴定为5,9,11-trihydroxy-3,3-dimeth-yl-3H,8H-benzo[6,7][1,4]dioxepino[2,3-f]chromen-8-one(1)、白桦脂酸(2)、demethyltorosaflavone C(3)、山柰酚(4)、槲皮素(5)、hyperwightin B(6)、toxyloxanthone B(7)、1,7-二羟基呫吨酮(8)、大黄素(9)、1,7-二羟基-4-甲氧基咕吨酮(10),其中化合物1为新化合物,化合物2～10为首次从该植物中分离得到.网络药理学筛选出抗炎关键作用靶点60个,通过作用于TNF、AKT1、CASP3等关键靶点,作用通路主要包括PI3K-AKT信号通路、IL-17信号通路、VEGF信号通路、MAPK信号通路等,调控磷酸化、细胞迁移和运动、蛋白酪氨酸激酶等生物过程,达到抗炎的作用,分子对接结果显示,上述成分与核心靶点间均具有良好的结合性能.
Abstract
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.
基金项目
中国中医科学院科技创新工程项目(CI2021B014)
青海省"昆仑英才·高端创新创业人才"项目()
NETL
NSTL
万方数据