摘要
来源于番石榴叶的杂源萜类物质对治疗糖尿病的相关靶标有良好的抑制活性,这说明番石榴叶杂源萜类物质中可能含有降糖活性强的成分.因此,文中利用13个二醛杂源萜类化合物作为配体,分析了该类化合物与治疗糖尿病相关的PTP1B、PPARγ、PPARα、α-淀粉酶、α-葡萄糖苷酶的酶/受体分子对接情况,进行相应的虚拟筛选.结果显示:杂源萜类化合物与α-淀粉酶、α-葡萄糖苷酶无对接位点,但与PTP1B、PPARγ、PPARα有对接位点;蛋白和配体间的作用是通过弱非共价键力的相互作用而实现的,如疏水作用、键和氢键;Euglobal Iia、Euglobal Ib、Euglobal Ic(首次从桉叶中分离得到)与PTP1B、PPARγ、PPARα的结合活性均较高,可为降糖药物的设计和结构修饰提供有用的信息.
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 FFPIB ,PPART, PPARa, a-amylase and a-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 FFPIB, PPART and PPARa, but not with a-amylase and a-glycosidase; and that the weak non-covalent interactions, namely hydrophobic interaction, π bonding and hydrogen bonding, all play an important role in the binding of li- gands to proteins. In addition, Euglobal Iia, Euglobal Ib and Euglobal Ic firstly extracted from eucalyptus leaves have better affinity to PTPIB, PPART and PPARa, which provides some useful information for the design and structural modification of anti-diabetic drugs.
出处
《华南理工大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2012年第8期101-105,共5页
Journal of South China University of Technology(Natural Science Edition)
基金
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)
关键词
番石榴叶
杂源萜化合物
糖尿病
分子对接
Psidium guajava leaf
meroterpenoids
diabetes
molecular docking
