Ligand-Based Dual Target Drug Design for H1N1: Swine Flu- A Preliminary First Study

ASIA unversity > 醫學暨健康學院 > 生物科技學系 > 期刊論文 > Item 310904400/16370

請使用永久網址來引用或連結此文件: http://asiair.asia.edu.tw/ir/handle/310904400/16370

題名:	Ligand-Based Dual Target Drug Design for H1N1: Swine Flu- A Preliminary First Study
作者:	蔡輔仁;Tsai, Fuu-Jen;蔡長海;陳語謙;Chen, Calvin Yu-Chian
貢獻者:	生物科技學系
關鍵詞:	H1N1;Influenza;Swine flu;Neuraminidase;Haemagglutinin;Dual target
日期:	2009-10
上傳時間:	2012-11-23 09:12:09 (UTC+0)
摘要:	In March and April, 2009, an outbreak of H1N1 influenza in Mexico had led to hundreds of confirmed cases and the death toll had risen to 160. The worldwide spread of H1N1 has been attracting global attention and arising an overwhelming fear. So far, the vaccine and remedy has been in urgent need. In this study, a QSAR model and pharmacophore map of neuramini- dase (NA) type 1 (N1) contained two hydrogen bond acceptor features, one hydrogen bond donor feature, and one positive ionizable feature. NCI database was employed in virtual screen by the N1 pharmacophore map features. After screening, compounds were obtained and then docked into haemagglutinin type 1 (H1) to find out the candidate drugs for dual target of both N1 and H1. The candidate, NCI0353858, selected via virtual screening and docking, might be functional to this worldwide disease; consequently, further clinical investigations and scientific application are urgently demanded. We realize the proposed ligand does not have much validity without conducting a study on the stability of the protein-ligand complex by MD simulations and binding free energy, and such a study is underway and will be reported later in this journal. Nevertheless, the present study is clear, consistent and could give a rational explanation for the binding mode of the best selected ligand.
關聯:	JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
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	440	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.....