Screening of PPAR-γ Agonist Active Ingredient of Flavonoids from Artemisia ordosica by Molecular Docking Technology
10.6039/j.issn.1001-0408.2018.01.15
- VernacularTitle:分子对接技术筛选黑沙蒿中黄酮类化合物的PPAR-γ激动活性成分
- Author:
Yin XIAO
1
;
Bin XIAO
;
Na ZHAO
;
Na ZHANG
;
Xinliang WU
;
Yixin SU
Author Information
1. 海口市人民医院药学部
- Keywords:
Artemisia ordosica;
Molecular docking technology;
Flavonoids;
Peroxisome proliferator-activated receptor-γ;
Affinity;
Antidiabetic
- From:
China Pharmacy
2018;29(1):58-62
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To screen the agonist active ingredients of peroxisome proliferator-activated receptor-γ (PPAR-γ) in flavonoids from Artemisia ordosica,and provide reference for finding antidiabetic agents in A.ordosica.METHODS:Using known PPAR-γagonist rosiglitazone as positive control,molecular docking technology was conducted for docking one by one for 18 flavonoids and PPAR-7 targets obtained from A.ordosica.It was compared with binding affinities and binding modes of compounds and PPAR-7 targets,and the possible PPAR-γ agonist ingredients in A.ordosica were screened.RESULTS:5 flavonoids showed good docking affinities,in which,compound 3 (5,3',4'-trihydroxy-7-methoxyflavone) showed the highest (-8.3 kcal/mol).Docking mode analysis showed that the phenol oxygen on ring A and ring B of the flavonoids with LBD active site of PPAR-γ formed one (Tyr327) or two hydrogen bonding (Tyr327,Arg288),which played an important role in the binding of flavonoids and PPAR-γ and the stability of PPAR-γ conformation.CONCLUSIONS:Results of virtual screening in molecular docking technology indicate that flavonoids (mostly containing multiple free phenolic hydroxyl groups) in can easily form good docking mode and high affinity with PPAR-γ,showing potential antidiabetic activity.The study can provide reference for further research of chemical ingredients for the treatment of type 2 diabetes.
