| Paeoniae Radix Rubra is dried roots of the Paeonia lactiflora Pall.or Paeonia veitchii Lynch.Taste bitter,slightly cold,with the effect of dispersing stasis and relieving pain,clearing heat and cooling blood.PRR has a long history of clinical use,can be used with a variety of Traditional Chinese medicine.At present,the main compounds isolated from PRR are terpenoids and their glycosides,tannins,flavonoids and their glycosides,and volatile oils.Modern clinical application shows that PRR has a variety of pharmacological effects,such as anti-inflammation,anti-thrombosis,anti-cancer,liver protection and so on.At the same time,PRR is also issued by the National Health and Family Planning Commission as one of the traditional Chinese medicine as health food,Which can be used as a variety of medicinal food ingredients.In order to further elucidate the pharmacodynamic material basis of traditional Chinese medicine PRR and provide a basis for its development,and expect to obtain a new chemical structure with good antitumor activity from it.The chemical constituents of ethyl acetate and its antitumor activity were systematically studied by selecting PRR from Heilongjiang province as the research object.The ethyl acetate extracts of the PRR was separated by modern chromatographic methods,such as silica gel column chromatography,sephadex LH-20,TLC and preparative reversed-phase HPLC,and so on.The structures of the compounds isolated from the PRR was elucidated on the basis of their spectroscopic and physico-chemical properties.The anti-tumor properties of the compounds isolated in this subject were preliminarily screened by molecular docking technology.VEGFA and TNF protein crystals were selected as receptors and the isolated compounds were selected as ligands,and simulated docking experiments were performed and scored,The 9 compounds screened were subjected to in vitro anti-tumor experiments by MTT colorimetry,and the results of molecular docking prediction were preliminarily verified.Finally,The ethyl acetate extracts afforded 16 compounds elucidated as follows:Maltol（1）,Methyl gallate（2）,Ethyl gallate（3）,Albiflorin（4）,Isoquercitrin（5）,Apigenin（6）,4hydroxybenzyl alcohol（7）,Adenosine（8）,Chlorogenic acid（9）,Protocatechuic acid（10）,Fumaric acid（11）,Salicin（12）,Rutin（13）,Paeoniflorin（14）,Betulinic acid（15）,5hydroxymethylfurfural（16）.Among them,compounds 1,12,13,15 were obtained for the first time isolated from this plant,Compound 7 was the first isolate from this genus.The results showed that compound 4 and compound 14 had the highest docking fraction,and their free binding energy was-8.3 kcal·mol-1.Finally,nine compounds with binding energies below-6.0 kcal·mol-1 were screened,which were as follows:Ethyl gallate（3）,Albiflorin（4）,Isoquercitrin（5）,Apigenin（6）,Chlorogenic acid（9）,Salicin（12）,Rutin（13）,Paeoniflorin（14）,Betulinic acid（15）,it is speculated that they may be antitumor active substances.The MTT results showed that compounds 3,4,5,6,13,14 and 15 showed certain inhibitory effects on SGC7901 cells,HepG2 cells and HT-29 cells.Compounds 13,14,and 15 showed the most potent inhibitory effects on human HCC HepG2 cells.Compound 15 played a certain role in the activity against human gastric cancer SGC-7901 cells.Compounds 13 and 15 had strong inhibitory effect on HepG2 cells,while compound 12 had no inhibitory effect on all three kinds of cells.In summary,16 compounds were obtained by the extraction and separation of the heilongjiang authentic medicinal herbs PRR.The antitumor activity of the isolated compounds was predicted by software,and 9 compounds were screened out.The results showed that some compounds isolated from PRR had certain antitumor activity,which provided theoretical basis for the development and utilization of PRR and its pharmacodynamic substance basis. |
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