番石榴叶提取物降糖效果明显,但确切活性成分和作用机制尚不清楚.文中采用Discovery Studio 2.1软件的CDOCKER模块,以番石榴叶中分离得到的和已知的三萜皂苷、黄酮和鞣质类32个小分子化合物作为配体,分别与治疗糖尿病相关的PTP1B、PPARγ、α-淀粉酶以及α-葡萄糖苷酶这4个生物活性的酶/受体进行分子对接,并将对接结果进行打分,评判配体与酶/受体的结合模式与亲和力,从而进行番石榴叶中活性小分子的虚拟筛选,揭示可能的作用机制.结果显示,黄酮类和鞣质类化合物与PTP1B和PPARγ的结合活性较高,该类化合物与酶/受体活性部位通过疏水作用和氢键相互结合.因此,在活性成分的立体结构改造中引入疏水基团,将提高其与PTP1B和PPARγ对接的亲和力.

 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.