An insight into the inhibitory selectivity of 4-(Pyrazol- 4-yl)-pyrimidines to CDK4 over CDK2

Recent Developments and Applications of the MMPBSA Method

“…MMPBSA was widely applied in the development of anticancer compounds where kinases were identified as the most promising targets. Recent inhibitor design includes the epidermal growth factor receptor kinase domain (Li et al, 2015 ; Moonrin et al, 2015 ; Zhao et al, 2017 ), anaplastic lymphoma kinase (Kong et al, 2015 ), cyclin-dependent kinases (Li X. L. et al, 2014 ; Czelen, 2016 ; Dong et al, 2016a , b , 2017 ; Arba et al, 2017 ), extracellular signal-regulated kinase 2 (Chen, 2017 ), casein kinase 2 (Wang X. W. et al, 2014 ), sphingosine kinases (Fang et al, 2016 ), Src/Abl tyrosine kinases (Fong, 2015 ; Ma et al, 2015 ), RET tyrosine kinase (Gao et al, 2015 ), PRK1 (Slynko et al, 2014 ), Akt kinase (Lu et al, 2015 ), phosphatidylinositol 3 kinase (Bian et al, 2014 ), and Myt1 kinase (Wichapong et al, 2014 ). As an illustration of the method's performance, Slynko et al observed a correlation coefficient of 0.78 between the experimental pIC 50 of 26 PRK1 inhibitors and computational MMPBSA binding affinities.…”