| Publication Type |
Journal Article |
| Title |
A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors |
| Authors |
L. R. P. Areias E. F. P. Ruivo Lidia Goncalves M. Teresa Duarte Vânia André Rui Moreira Susana D. Lucas Rita C. Guedes |
| Groups |
BIOMOL |
| Journal |
RSC ADVANCES |
| Year |
2015 |
| Month |
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|
| Volume |
5 |
| Number |
64 |
| Pages |
51717-51721 |
| Abstract |
A computer-aided campaign boosted the discovery of potent human neutrophil elastase (HNE) inhibitors. A pharmacophoric model was developed, validated and applied to filter an oxo-beta-lactam library previously generated by de novo design. This campaign led us to compound 1 which showed an inhibitory activity of 6.9 nM against HNE, more active than the only commercially available HNE inhibitor for therapeutic usage. Computer-aided methodologies proved again to be powerful tools to increase the rate of success for HNE inhibitor discovery either for therapeutic or activity-based probing development. |
| DOI |
http://dx.doi.org/10.1039/c5ra07783d |
| ISBN |
|
| Publisher |
ROYAL SOC CHEMISTRY |
| Book Title |
|
| ISSN |
2046-2069 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:000356305300033 |
| Observations |
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