| Autor: |
Abdul Amin, Sk., Adhikari, Nilanjan, Bhargava, Sonam, Jha, Tarun, Gayen, Shovanlal |
| Zdroj: |
Current Drug Discovery Technologies; March 2017, Vol. 14 Issue: 1 p39-52, 14p |
| Abstrakt: |
Background: Thiazol-2-ethylamine is recently reported to be an interesting scaffold having antitrypansomal activity for the treatment of sleeping sickness. Methods: Statistically significant, robust and validated regression-based QSAR models are constructed for a series of antitrypansomal thiazol-2-ethylamines. Moreover, classification-based QSAR analyses (linear discriminant analysis and Bayesian classification modelling) are also performed to identify the important structural features controlling antitrypanosomal activity. Results: Molecular fingerprints such as N-piperidinyl and 2-fluorophenyl functions may be responsible for higher antitrypanosomal activity whereas compounds with chlorophenyl moiety and compounds with unsaturated nitrogen atom possess poor activity. These results are supported by the regression-based QSAR model as well as the SAR observations. Conclusion: Finally, fifteen new compounds bearing thiazol-2-ethylamine scaffold are designed and predicted along with their drug-likeness properties. Therefore, this study may provide important structural aspects of designing new antitrypansomal agents with higher activity. |
| Databáze: |
Supplemental Index |
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