Novel pyrrolopyridinone derivatives as anticancer inhibitors towards Cdc7: QSAR studies based on dockings by solvation score approach

A series of pyrrolopyridinone derivatives as specific inhibitors towards the cell division cycle 7 (Cdc7) was taken into account, and the efficacy of these compounds was analyzed by QSAR and docking approaches to gain deeper insights into the interaction mechanism and ligands selectivity for Cdc7. By regression analysis the prediction models based on Grid score and Zou-GB/SA score were found, respectively with good quality of fits (r2 = 0.748, 0.951; rcv2=0.712, 0.839). The accuracy of the models was validated by test set and the deviation of the predicted values in validation set using Zou-GB/SA score was smaller than that using Grid score, suggesting that the model based on Zou-GB/SA score provides a more effective method for predicting potencies of Cdc7 inhibitors.

Graphical abstractWe report molecular modeling on pyrrolopyridinone derivatives as Cdc7 inhibitors using linear solvation/non-solvation scores approach, which helps us to predict the inhibitory activity of newly developed derivatives.Figure optionsDownload full-size imageDownload high-quality image (66 K)Download as PowerPoint slide