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

作　　者：刘新桥[1,2] 胡贝 袁桥玉[3] 宋炜 杨中正 吴娅 LIU Xinqiao;HU Bei;YUAN Qiaoyu;SONG Wei;YANG Zhongzheng;WU Ya(South-Central Minzu University College of Pharmacy,Wuhan 430074,China;South-Central Minzu University Chinese Medicine Active Substances International Cooperation Base of Hubei Province,Wuhan 430074,China;School of Bioengineering,Wuhan Polytechnic,Wuhan 430074,China;Three Gorges University,Gezhouba Central Hospital the Third Clinical Medical College,Yichang 443002,Hubei China;Three Gorges University,Department of Pharmacy,Yichang 443002,Hubei China;Wuhan Institute of Biotechnology,a.Technical platform department,Wuhan 430075,China;Wuhan Institute of Biotechnology,Wuhan Biobank Co.LTD,Wuhan 430075,China)

机构地区：[1]中南民族大学药学院,武汉430074 [2]中南民族大学湖北省中药活性物质合作基地,武汉430074 [3]武汉职业技术学院生物工程学院,武汉430074 [4]三峡大学第三临床医学院,湖北宜昌443002 [5]三峡大学国药葛洲坝中心医院药学部,湖北宜昌443002 [6]武汉生物技术研究院技术平台部,武汉430075 [7]武汉生物技术研究院武汉生物样本库有限公司,武汉430075

出　　处：《中南民族大学学报（自然科学版）》2024年第2期175-180,共6页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家重点研发计划项目(2018YFC1708004);湖北省重点研发计划项目(2020BGB004)。

摘　　要：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.

关 键 词：川党参 化学成分 分子对接 磷酸二酯酶4D2 抗炎 

分 类 号：R284.1[医药卫生—中药学]