关键词: 番石榴叶, 糖尿病, PTP1B, PPARγ, 分子对接

Abstract:

 The extractives from Psidium guajava leaves are of significant function of reducing blood sugar level,but the corresponding active components and mechanism are still unknown.In this paper,CDOCKER module of Discovery Studio 2.1 version was used to reveal the anti-diabetes Ⅱ mechanism of the extractives from Psidium guajava leaves.In the investigation,PTPIB,PPARγ,α-amylase and α-glycosidase were used as anti-diabetes targets in drug design,and 32 active components with low relative molecular mass,mainly including triterpenoid saponins,flavonoids and tannin compounds,were used as ligands.Then,the virtual screening of these ligands was carried out through molecular docking and scoring judgment to evaluate the combination mode and affinity between the li-gands and the targets.The results show that there is high binding activity between flavonoids/tannins and PTPIB/PPARγ,that both the hydrophobic and the hydrogen bonds play an important role in the molecular combination.It is thus concluded that the introduction of hydrophobic groups in the structure modification of active components may increase their binding affinity to PTPIB and PPARγ.

Key words: Psidium guajava leaf, Diabetes, PTP1B, PPARγ, Molecular docking