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De novo design and optimization of Aurora A kinase inhibitors

Publication ,  Journal Article
Rodrigues, T; Roudnicky, F; Koch, CP; Kudoh, T; Reker, D; Detmar, M; Schneider, G
Published in: Chemical Science
March 1, 2013

Drug discovery programs urgently seek new chemical entities that meet the needs of a demanding pharmaceutical industry. Consequently, de novo ligand design is currently re-emerging as a novelty-generating approach. Using ligand-based de novo design software, we computationally generated, chemically synthesized and biochemically tested a new arylsulfonamide against Aurora A kinase, a validated drug target in several types of cancer. The designed compound exhibited desired direct inhibitory activity against Aurora A kinase. By chemical optimization we obtained a lead structure exhibiting sustained activity in phenotypic assays. These results emphasize the potential of ligand-based de novo design to consistently deliver functional new chemotypes within short timeframes and limited effort. © 2013 The Royal Society of Chemistry.

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Published In

Chemical Science

DOI

EISSN

2041-6539

ISSN

2041-6520

Publication Date

March 1, 2013

Volume

4

Issue

3

Start / End Page

1229 / 1233

Related Subject Headings

  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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Rodrigues, T., Roudnicky, F., Koch, C. P., Kudoh, T., Reker, D., Detmar, M., & Schneider, G. (2013). De novo design and optimization of Aurora A kinase inhibitors. Chemical Science, 4(3), 1229–1233. https://doi.org/10.1039/c2sc21842a
Rodrigues, T., F. Roudnicky, C. P. Koch, T. Kudoh, D. Reker, M. Detmar, and G. Schneider. “De novo design and optimization of Aurora A kinase inhibitors.” Chemical Science 4, no. 3 (March 1, 2013): 1229–33. https://doi.org/10.1039/c2sc21842a.
Rodrigues T, Roudnicky F, Koch CP, Kudoh T, Reker D, Detmar M, et al. De novo design and optimization of Aurora A kinase inhibitors. Chemical Science. 2013 Mar 1;4(3):1229–33.
Rodrigues, T., et al. “De novo design and optimization of Aurora A kinase inhibitors.” Chemical Science, vol. 4, no. 3, Mar. 2013, pp. 1229–33. Scopus, doi:10.1039/c2sc21842a.
Rodrigues T, Roudnicky F, Koch CP, Kudoh T, Reker D, Detmar M, Schneider G. De novo design and optimization of Aurora A kinase inhibitors. Chemical Science. 2013 Mar 1;4(3):1229–1233.
Journal cover image

Published In

Chemical Science

DOI

EISSN

2041-6539

ISSN

2041-6520

Publication Date

March 1, 2013

Volume

4

Issue

3

Start / End Page

1229 / 1233

Related Subject Headings

  • 34 Chemical sciences
  • 03 Chemical Sciences