Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer

ASIA unversity > 資訊學院 > 生物資訊與醫學工程學系 > 期刊論文 > Item 310904400/81272

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://asiair.asia.edu.tw/ir/handle/310904400/81272

题名:	Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer
作者:	Kuan-Chung Chen;Mao-Feng Sun;Hsin-Yi Chen;Cheng-Chun Lee;Calvin Yu-Chian Chen
贡献者:	生物與醫學資訊學系
日期:	2014-07
上传时间:	2014-10-08 05:56:30 (UTC+0)
摘要:	Nowadays, obesity becomes a serious global problem, which can induce a series of diseases such as type 2 diabetes mellitus, cancer, cardiovascular disease, metabolic syndrome, and stoke. For the mechanisms of diseases, the hedgehog signaling pathway plays an important role in body patterning during embryogenesis. For this reason, smoothened homologue (Smo) protein had been indicated as the drug target. In addition, the small-molecule Smo inhibitor had also been used in oncology clinical trials. To improve drug development of TCM compounds, we aim to investigate the potent lead compounds as Smo inhibitor from the TCM compounds in TCM Database@Taiwan. The top three TCM compounds, precatorine, labiatic acid, and 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid), have displayed higher potent binding affinities than the positive control, LY2940680, in the docking simulation. After MD simulations, which can optimize the result of docking simulation and validate the stability of H-bonds between each ligand and Smo protein under dynamic conditions, top three TCM compounds maintain most of interactions with Smo protein, which keep the ligand binding stable in the binding domain. Hence, we propose precatorine, labiatic acid, and 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid) as potential lead compounds for further study in drug development process with the Smo protein.
關聯:	JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY
显示于类别:	[生物資訊與醫學工程學系 ] 期刊論文

文件中的档案:

档案	大小	格式	浏览次数
index.html	0Kb	HTML	284	检视/开启

在ASIAIR中所有的数据项都受到原著作权保护.

数据加载中.....