3D-QSAR and docking studies on pyrazolo[4,3-h]qinazoline-3-carboxamides as cyclin-dependent kinase 2 (CDK2) inhibitors

3D-QSAR and docking studies were performed on a series of pyrazolo[4,3-h  ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The CoMFA and CoMSIA models using 54 molecules in the training set, gave rcv2 values of 0.644 and 0.507, r2 values of 0.959 and 0.951, respectively. 3D contour maps generated from the two models were applied to identify features important for the activity and better understand the interaction between the inhibitors and the receptor. Molecular docking was employed to explore the binding mode between these compounds and the receptor, as well as help understanding the structure–activity relationship revealed by CoMFA and CoMSIA. The results provide a useful guideline for the rational design of novel CDKs inhibitors.

3D-QSAR and docking studies were performed on a series of pyrazolo[4,3-h]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The correlation of the results obtained from 3D-QSAR and docking studies can be served as a useful guideline for the further modification of pyrazolo[4,3-h]quinazoline-3-carboxamides that function as CDK2/CyA inhibitors.Figure optionsDownload as PowerPoint slide