Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis

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Title:	Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis
Authors:	Huang, Hung-Jin;Bau, Da-Tian;Tsai, Ming-Hsui;Hsu, Yuan-Man;Ho, Tin-Yun;Chen, Chien-Yu;Chang, Yea-Huey;Tsai, Fuu-Jen;Tsai, Chang-Hai;Chen, Calvin Yu-Chian
Contributors:	Department of Bioinformatics
Keywords:	Biomedical engineering;Cell proliferation;Pharmacodynamics;Proteins;Targets;Cancer cells;Cancer therapy;CoMFA;Comparative molecular field analysis;Contour map;Cost differences;Cross validation;Drug Design;Heat shock protein;Human epidermal growth factor;Pharmacophore models;Pharmacophores;Predictive models;Signal pathways
Date:	2009
Issue Date:	2010-04-08 12:05:57 (UTC+0)
Publisher:	Asia University
Abstract:	Heat shock protein 90 (HSP90) and human epidermal growth factor receptor 2 protein (HER2) are involved in several signal pathways for cancer cell proliferation. We focused on these two hallmarkers to design the dual-targeted inhibitors for cancer therapy. The comparative molecular field analysis (CoMFA) and pharmacophore analysis were employed for generating the predictive models. According the leave-one out (LOO) cross-validation, the CoMFA models obtained the significant r2 values of 0.978 and 0.974 for HSP90 and HER2, respectively. The contour maps of both targets indicated that there were amount of similar bulky favors area. Besides, the cost difference of pharmacophore models was 48.539 for 70% correlation with the experiment. The queries at 3-N and 6-N position of purine-based compound had the similar distributions. This study provided important information for design the HER2 and HSP90 dual-targeted inhibitors ©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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