NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2020, Vol. 32 ›› Issue (增刊1): 47-52. doi: 10.16333/j.1001-6880.2020.S.008

Special Issue: No.5

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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

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

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