天然产物研究与开发 ›› 2020, Vol. 32 ›› Issue (增刊1): 47-52.doi: 10.16333/j.1001-6880.2020.S.008

所属专题: No.5

• 研究论文 • 上一篇    下一篇

玛咖乙酸乙酯部位成分分离鉴定、靶点预测及分子对接研究

王江瑞1,朱照静2,谈利红2*   

  1. 1贵州良济药业有限公司,贵阳 5512062;2重庆医药高等专科学校,重庆 401331

  • 出版日期:2020-06-28 发布日期:2020-07-20
  • 基金资助:
    重庆市卫生健康委员会“十三五”市级中医药重点学科建设项目(渝中医〔2018〕43号)

The isolation,identification,target prediction and molecular docking studies on Maca ethyl acetate extraction

WANG Jiang-rui1,ZHU Zhao-jing2,TAN Li-hong2*   

  1. 1Guizhou Liangji Pharmaceutical Co.,Ltd.,Guiyang 5512062,China;2Chongqing Medical and Pharmaceutical College,Chongqing 401332,China

  • Online:2020-06-28 Published:2020-07-20

摘要:

本文研究了玛咖乙酸乙酯部位的化学成分,并预测其作用靶标及可能药理作用。实验利用硅胶柱、Sephadex LH-20柱色谱、HPLC半制备等技术对玛咖乙酸乙酯部位进行分离纯化,并根据理化性质及波谱数据进行结构鉴定,随后运用PharmMapper数据库、AutoDock Tools、Pymol软件及RCSB蛋白晶体数据库对分离得到的玛咖酰胺类化合物进行作用靶点预测和分子对接研究。结果分离得到4个化合物,分别鉴定为2-(3-羟苯基)乙腈(1)、棕榈酰胺(2)、玛咖酰胺(3)、香兰素(4),其中化合物1和4为该植物中首次分得。分子对接结果显示化合物2与乳酰谷胱甘肽裂解酶、S-甲基-5-硫代腺苷磷酸化酶、激肽样蛋白KIF11、3-氧代酰基-合酶1结合较好,化合物3与SEC14样蛋白2和激肽样蛋白KIF11结合紧密,预测化合物2和3有潜在的治疗类风湿性关节炎、白内障和缓解肌肉筋挛等药理功效,值得进一步研究。

关键词: 玛咖, 化学成分, 玛咖酰胺, 分离鉴定, 分子对接

Abstract:

In this paper,the chemical constituents of Maca ethyl acetate extraction were studied,and its target proteins and possible pharmacological effects were predicted.In the experiment,silica gel column,Sephadex LH-20 column chromatography,HPLC semi-preparation were used to separate and purify the ethyl portion of Maca,and the structure was identified based on physical and chemical properties and spectral data.Then,PharmMapper database,AutoDock Tools,Pymol software and RCSB protein crystal database were used to perform target prediction and docking research on the isolated macaamide compounds.Four compounds were isolated and identified as 2-(3-hydroxyphenyl) acetonitrile (1),hexadecanamide (2),N-benzylpalmitamide (3),and 3-methoxy-4-hydroxybenzaldehyde (4).Compounds 1 and 4 were obtained from this plant for the first time.Results of molecular docking show that hexadecanamide binds well to lactyl glutathione lyase,S-methyl-5-thioadenosine phosphorylase,kinesin-like protein KIF11,and 3-oxoacyl-synthase 1,and compound 3 binds tightly to SEC14-like protein 2 and kinesin-like protein KIF11.Hence,compounds 2 and 3 are predicted to have potential pharmacological effects in treating rheumatoid arthritis,cataracts,and alleviating muscle spasms,and are worthy of further study.

Key words: Maca, chemical composition, mecamide, isolation and identification, molecular docking

中图分类号:  R284.2