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De novo design and optimization of Aurora A kinase inhibitors
| Content Provider | Semantic Scholar |
|---|---|
| Author | Rodrigues, Tiago Roudnicky, Filip Koch, Christian P. Kudoh, Takayuki Reker, Daniel Detmar, Michael Schneider, Gisbert |
| Copyright Year | 2013 |
| Abstract | 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. |
| Starting Page | 1229 |
| Ending Page | 1233 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/C2SC21842A |
| Volume Number | 4 |
| Alternate Webpage(s) | http://www.reactionbiology.com/webapps/site/NewsPDFs/De%20novo%20design%20and%20optimization%20of%20Aurora%20A%20kinase%20inhibitors.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/C2SC21842A |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
