Studies on the inhibitory models of pyrazoline derivatives as EGFR kinase inhibitors by 3D-QSAR and molecular docking

The development of EGFR kinase inhibitors attracts much attention of research for treating of cancer in recent years. In this work, based on a dataset composed of 46 EGFR kinase inhibitors, the combination of three-dimensional quantitative structure–activity relationship (3D-QSAR), molecular docking was applied to reveal structural characteristics impacting the inhibitory activity of EGFR, and to provide a better understanding of the binding modes between inhibitors and EGFR kinase. 3D-QSAR models of pyrazoline derivatives were established to reveal how steric, electrostatic, hydrophobic, and H-bond acceptor interactions contribute to inhibitors’ bioactivities, which were unanimous in the docking results. Furthermore, based on the most active compound, several new molecules with high inhibitory activity were obtained.