QSAR STUDIES ON PYRAZOLO [1, 5-A] PYRIMIDINE-BASED PIM-1 KINASE INHIBITORS
Journal: Indian Drugs (Vol.53, No. 11)Publication Date: 2016-11-28
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.
Other Latest Articles
Last modified: 2017-07-21 19:24:36