Stroke Prevention by traditional Chinese medicine? A genetic algorithm, support vector machine and molecular dynamics approach

ASIA unversity > 醫學暨健康學院 > 生物科技學系 > 期刊論文 > Item 310904400/16616

請使用永久網址來引用或連結此文件: http://asiair.asia.edu.tw/ir/handle/310904400/16616

題名:	Stroke Prevention by traditional Chinese medicine? A genetic algorithm, support vector machine and molecular dynamics approach
作者:	陳語謙;Chen, Calvin Yu-Chian
貢獻者:	生物科技學系
日期:	2011-04
上傳時間:	2012-11-23 09:15:08 (UTC+0)
摘要:	Phosphodiesterase 4D (PDE4D) has been identified be a promising target which associate with stroke, which is one of the top 3 leading of death and main leading cause of adult disability in US. In this study, we applied virtual screening on the world's largest traditional Chinese medicine (TCM) database (http://tcm.cmu.edu.tw;1 C. Y. C. Chen, PLoS One, 2011, 6, e15939) for natural compounds that inhibit PDE4D functions. Molecular docking and dynamics simulation were employed to investigate the protein–ligand interactions of compounds with top two dock scores. During the simulation, the divalent metal cations in PDE4D formed stable hydrogen bonds and electrostatic interactions between ligand and binding site residues. Furthermore, the two top TCM candidates, 2-O-caffeoyl tartaric acid and mumefural, formed additional steady hydrogen bond with binding site residue and active site residue respectively. The additional hydrogen bonds further stabilize protein-ligand interaction at the PDE4D binding site. To predict the bioactivity of the top TCM candidates, we built two prediction models using multiple linear regression (MLR) and support vector machine (SVM). The predicted pIC50 values suggest that 2-O-caffeoyl tartaric acid and mumefural are potential PDE4D inhibitors.
關聯:	Soft Matter
顯示於類別:	[生物科技學系] 期刊論文

文件中的檔案:

檔案	描述	大小	格式	瀏覽次數
index.html		0Kb	HTML	279	檢視/開啟

在ASIAIR中所有的資料項目都受到原著作權保護.

資料載入中.....