川党参的化学成分及其与磷酸二酯酶4D2的分子对接研究

The chemical constituents of Codonopsis tangshen Oliv.and its molecular docking with phosphodiesterase 4D2

采用硅胶柱色谱、葡聚糖凝胶以及反相高效液相色谱法等对川党参的乙酸乙酯和石油醚部位进行分离纯化,并通过^(1)H NMR和^(13)C NMR等波谱技术进行结构鉴定.利用Sybyl X 2.1.1软件,以Total score值为评价标准,评价川党参化学成分与磷酸二酯酶4D2(PDE4D2)的结合作用.利用Pymol和Discovery Studio 2017 R2 Client软件分析PDE4D2与化合物之间的相互作用力.结果从乙酸乙酯和石油醚部位分离出12个化合物,分别鉴定为mangnostellin D(1)、(7S,8S)-3-methoxy-3',7-epoxy-8,4'-oxyneoligna-4,9,9,'-triol(2)、isolariciresinol(3)、curcasinlignan B(4)、(4E,12Z)-threo-tetradeca-4,12-diene-8,10-diyne-1,6,7,14-tetraol(5)、(-)-(7R,8S,7'E)-3',4-dihydroxy-3-methoxy-8,4'-oxyneoligna-7'-ene-7,9,9'-triol(6)、tetradeca-4E,8E,12E-triene-10-yne-1,6,7-triol(7)、lobetyol(8)、1-α-linoleoylglycerol(9)、glycerol 1-(9,12,15-octadecatrienoate)(10)、3,5-二甲氧基-4-羟基-苯丙酮(11)、syringic acid ethyl ester(12);其中化合物1、4、10、11和12为首次从该植物中分离得到;分子对接结果表明化合物1、2、5和化合物6与PDE4D2有较好的结合活性.

The ethyl acetate and petroleum ether fractions of Codonopsis tangshen Oliv.were isolated and purified with silica gel column chromatography,Sephadex LH-20 and reversed-phase high performance liquid chromatography.The structures were identified by ^(1)H NMR,^(13)C NMR and other spectral analysis.Sybyl X 2.1.1 was used to evaluate the binding effect between compounds and phosphodiesterase 4D2 with total score as the evaluation standard.Pymol and Discovery Studio 2017 R2 Client were used to analyze their interaction.The results indicated that twelve compounds were isolated from ethyl acetate and petroleum ether fractions and identified as mangnostellin D(1),(7S,8S)-3-methoxy-3',7-epoxy-8,4'-oxyneoligna-4,9,9'-triol(2),isolariciresinol(3),curcasinlignan B(4),(4E,12Z)-threo-tetradeca-4,12-diene-8,10-diyne-1,6,7,14-tetraol(5),(-)-(7R,8S,7'E)-3',4-dihydroxy-3-methoxy-8,4'-oxyneoligna-7'-ene-7,9,9'-triol(6),tetradeca-4E,8E,12E-triene-10-yne-1,6,7-triol(7),lobetyol(8),1-α-linoleoylglycerol(9),glycerol 1-(9,12,15-octadecatrienoate)(10),1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one(11),syringic acidethyl ester(12).Compounds 1,4,10,11 and 12 were isolated for the first time from this plant;Compounds 1,2,5 and 6 had good binding activity with PDE4D2.