Journal of South China University of Technology(Natural Science Edition) ›› 2012, Vol. 40 ›› Issue (8): 101-105.

• Biological Engineering • Previous Articles     Next Articles

Virtual Screening of Anti-Diabetes Active Components in Meroterpenoids from Psidium guajava Leaves

Liu Mei-feng1,2  Gu Ling-ling1  Jiang Li-rong1  Zhou Hui1   

  1. 1．School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510640,Guangdong,China; 2．Guangdong Provincial Key Lab for Green Chemical Product Technology,South China University of Technology ,Guangzhou 510640,Guangdong,China
  • Received:2012-03-16 Revised:2012-05-02 Online:2012-08-25 Published:2012-07-01
  • Contact: 刘美凤(1975-) 女，博士，副教授，主要从事天然活性成分及其作用机制的研究． E-mail:liumf@ scut.edu.cn
  • About author:刘美凤(1975-) 女，博士，副教授，主要从事天然活性成分及其作用机制的研究．
  • Supported by:

    国家自然科学基金资助项目( 81001620 ) ; 华南理工大学中央高校基本科研业务费专项资金资助项目( x2hgD2115460)

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Abstract:

The meroterpenoids from Psidium guajava leaves may contain some components with high anti-diabetes activity because they possess high inhibitory activity to the anti-diabetes targets. In this investigation,by using PTPIB,PPARγ,PPARα,α-amylase and α-glycosidase as anti-diabetes targets and 13 dialdehyde meroterpenoid compounds as ligands,the molecular docking conditions between the ligands and the targets were analyzed,thus implementing the corresponding virtual screening. The results show that the meroterpenoids have docking sites with PTPIB,PPARγ and PPARα,but not with α-amylase and α-glycosidase; and that the weak non-covalent interactions,namely hydrophobic interaction,bonding and hydrogen bonding,all play an important role in the binding of ligands to proteins. In addition,Euglobal Iia,Euglobal Ib and Euglobal Ic firstly extracted from eucalyptus leaves have better affinity to PTPIB,PPARγ and PPARα,which provides some useful information for the design and structural modification of anti-diabetic drugs.

Key words: Psidium guajava leaf, meroterpenoids, diabetes, molecular docking