Drug design for AMP-activated protein kinase agonists in Silico

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Title:	Drug design for AMP-activated protein kinase agonists in Silico
Authors:	Chen, Chien-Yu;Bau, Da-Tian;Tsai, Ming-Hsui;Hsu, Yuan-Man;Ho, Tin-Yun;Huang, Hung-Jin;Chang, Yea-Huey;Tsai, Fuu-Jen;Tsai, Chang-Hai;Chen, Calvin Yu-Chian
Contributors:	Department of Bioinformatics
Keywords:	Binding energy;Biomedical engineering;Enzyme activity;Metabolism;Proteins;Yeast;AMP-activated protein kinase;Bond interactions;Breast Cancer;Drug Design;Homology modeling;In-silico;Protein kinase;Virtual Screening;X ray crystal structures
Date:	2009
Issue Date:	2010-04-08 12:05:55 (UTC+0)
Publisher:	Asia University
Abstract:	AMP-activated protein kinase (AMPK) is a metabolite- sensed protein kinase in various eukaryotes. The activated AMPK regulates important proteins which cause diabetes, obesity, metabolic aberrant, and also breast cancer. In this study, the yeast AMPK structure was used as a template to model the human AMPK structure. By homology modeling, the reliable AMPK structure was built, and the active binding site was defined corresponding to X-ray crystal structure of yeast AMPK By virtual screening the database. All the potent ligands had the H-bond interaction in the key residues, same as the control. Thus, we suggested the phenylamide derivates might be the potent AMPK agonists. ©2009 IEEE.
Relation:	Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009
Appears in Collections:	[生物資訊與醫學工程學系 ] 會議論文

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