Is that possible to design the versatile inhibitors for H1N1, H5N1, H5N2, and H5N7?

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Title:	Is that possible to design the versatile inhibitors for H1N1, H5N1, H5N2, and H5N7?
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:	Amino acids;Biomedical engineering;Docking;Hydrogen;Hydrogen bonds;Molecular graphics;Organic acids;Pharmacodynamics;Proteins;Active site;Drug Design;Hydrogen bond acceptors;Hydrogen bond donors;Influenza;Neuraminidase;Pharmacophores;Protein structures;QSAR model;Root-mean-squared;Structure-based
Date:	2009
Issue Date:	2010-04-08 12:06:02 (UTC+0)
Publisher:	Asia University
Abstract:	In this study, a QSAR model of neuraminidase (NA) type 1 (N1) was elevated. This map contained two hydrogen bond acceptor features, one hydrogen bond donor features, and one positive ionizable feature. In the second step, we created the interaction maps in the active sites on the neuraminidase type2, and type7 (N2 and N7) protein structures. The structure-based pharmacophore map was showed the features on every amino acid in the active site on the protein structure. The third step was pharmacophore comparison, root-mean-squared error (RMSE) was reported for the matching pharmacophore features. The result showed that the maps of N1, N2, and N7 had subtle differences in distances of each features. We created the combined map for N1, N2, and N7 to resolving the difference in the three NA types. The combined map was employed to NCI database screening, then, the potent versatile inhibitors were elevated in the results. ©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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