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

Hung Jin Huang; Da Tian Bau; Ming Hsui Tsai; Yuan Man Hsu; Tin Yun Ho; Chien Yu Chen; Yea Huey Chang; Fuu Jen Tsai; Chang Hai Tsai; Calvin Yu Chian Chen

doi:10.1109/BMEI.2009.5305352

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

Hung Jin Huang
, Da Tian Bau
, Ming Hsui Tsai
, Yuan Man Hsu
, Tin Yun Ho
, Chien Yu Chen
, Yea Huey Chang
, Fuu Jen Tsai^*
, Chang Hai Tsai
, Calvin Yu Chian Chen

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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

Original language	English
Title of host publication	Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009
DOIs	https://doi.org/10.1109/BMEI.2009.5305352
State	Published - 2009
Externally published	Yes
Event	2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009 - Tianjin, China Duration: 17 10 2009 → 19 10 2009

Publication series

Name	Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009

Conference

Conference	2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009
Country/Territory	China
City	Tianjin
Period	17/10/09 → 19/10/09

Keywords

CoMFA
Dual target
HER2
HSP90

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1109/BMEI.2009.5305352

Cite this

Huang, H. J., Bau, D. T., Tsai, M. H., Hsu, Y. M., Ho, T. Y., Chen, C. Y., Chang, Y. H., Tsai, F. J., Tsai, C. H., & Chen, C. Y. C. (2009). Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis. In Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009 Article 5305352 (Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009). https://doi.org/10.1109/BMEI.2009.5305352

@inproceedings{5226e37a10e7474ba48571265b9d5f50,

title = "Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis",

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",

keywords = "CoMFA, Dual target, HER2, HSP90",

author = "Huang, \{Hung Jin\} and Bau, \{Da Tian\} and Tsai, \{Ming Hsui\} and Hsu, \{Yuan Man\} and Ho, \{Tin Yun\} and Chen, \{Chien Yu\} and Chang, \{Yea Huey\} and Tsai, \{Fuu Jen\} and Tsai, \{Chang Hai\} and Chen, \{Calvin Yu Chian\}",

year = "2009",

doi = "10.1109/BMEI.2009.5305352",

language = "英语",

isbn = "9781424441341",

series = "Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009",

booktitle = "Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009",

note = "2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009 ; Conference date: 17-10-2009 Through 19-10-2009",

}

Huang, HJ, Bau, DT, Tsai, MH, Hsu, YM, Ho, TY, Chen, CY, Chang, YH, Tsai, FJ, Tsai, CH & Chen, CYC 2009, Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis. in Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009., 5305352, Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009, 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009, Tianjin, China, 17/10/09. https://doi.org/10.1109/BMEI.2009.5305352

Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis. / Huang, Hung Jin; Bau, Da Tian; Tsai, Ming Hsui et al.
Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009. 2009. 5305352 (Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis

AU - Huang, Hung Jin

AU - Bau, Da Tian

AU - Tsai, Ming Hsui

AU - Hsu, Yuan Man

AU - Ho, Tin Yun

AU - Chen, Chien Yu

AU - Chang, Yea Huey

AU - Tsai, Fuu Jen

AU - Tsai, Chang Hai

AU - Chen, Calvin Yu Chian

PY - 2009

Y1 - 2009

N2 - 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

AB - 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

KW - CoMFA

KW - Dual target

KW - HER2

KW - HSP90

UR - https://www.scopus.com/pages/publications/74049152565

U2 - 10.1109/BMEI.2009.5305352

DO - 10.1109/BMEI.2009.5305352

M3 - 会议稿件

AN - SCOPUS:74049152565

SN - 9781424441341

T3 - Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009

BT - Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009

T2 - 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009

Y2 - 17 October 2009 through 19 October 2009

ER -

Huang HJ, Bau DT, Tsai MH, Hsu YM, Ho TY, Chen CY et al. Dual-targeted drug design of HER2 and HSP90 by CoMFA model and pharmacophore analysis. In Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009. 2009. 5305352. (Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009). doi: 10.1109/BMEI.2009.5305352

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

Abstract

Publication series

Conference

Keywords

UN SDGs

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