Potential targets prediction of apigenin via virtual screening
10.3969/j.issn.1671-8348.2016.27.025
- VernacularTitle:基于计算机虚拟筛选技术的芹菜素靶标的预测
- Author:
Hailong JIANG
;
Haibin ZHOU
- Publication Type:Journal Article
- Keywords:
apigenin;
receptor,insulin;
cathepsins;
estradiol dehydrogenases;
targets;
virtual screening
- From:
Chongqing Medicine
2016;45(27):3821-3823
- CountryChina
- Language:Chinese
-
Abstract:
Objective To predict the potential targets of apigenin by virtual screening .Methods The targets preliminarily forecast by PharmMapper ,were validated by associating data mining and Autodock Vina in PyRx 0 .8 .Subsequently ,receptor‐ligand interactions were analyzed by Discovery Studio 3 .5 .Results The virtual screening by PharmMapper indicated that apigenin coupled well with the disease‐related targets including insulin receptor ,estradiol 17‐beta‐dehydrogenase 1 ,and cathepsin K .According to the data mining ,insulin receptor was found in related experimental researches ,while the other two had few reports previously .And then ,the interactions between apigenin and the target proteins were analyzed by Autodock Vina and Discovery Studio Visualizer 3 .5 ,involving hydrogen bonds ,electrostatic forces ,van der Waals forces etc .Conclusion The most potential targets of apigenin were insulin receptor ,while 17‐beta‐dehydrogenase 1 and cathepsin K were also possible .
