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QSAR STUDIES ON PYRAZOLO [1, 5-A] PYRIMIDINE-BASED PIM-1 KINASE INHIBITORS.
- Source :
-
Indian Drugs . Nov2016, Vol. 53 Issue 11, p12-19. 8p. - Publication Year :
- 2016
-
Abstract
- Quantitative structure-activity relationships (QSAR) have been applied in order to explain the structural requirements of Pim-1 kinase activity of pyrazolo [1, 5-a] pyrimidine derivatives. The QSAR model was an internal predictive power (q2 = 0.7866) of 78% and a predictivity for the external test set (pred_r2 = 0.7742) of about 77%. The developed significant QSAR model indicates that HUMO energy, SsOHcount, SsNH2Count and T_O_O_4 potential of whole molecule play an important role in Pim-1 kinase inhibitor of pyrimidine. Consequently, these results can be useful in identifying the structural requirements of pyrazolo [1, 5-a] pyrimidine derivatives and helpful for better understanding the Pim-1 kinase. Eventually, they provide a beneficial basis to design new and more potent inhibitors of Pim-1 kinase. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0019462X
- Volume :
- 53
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Indian Drugs
- Publication Type :
- Academic Journal
- Accession number :
- 120639178
- Full Text :
- https://doi.org/10.53879/id.53.11.10594