Abstract
BRAF has become an important and exciting therapeutic target toward human cancer. 3D-QSAR and docking studies were performed to explore the interaction of the BRAF with a series of pyridopyrazinones. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods were carried out in terms of their potential for predictability. The CoMFA and CoMSIA models using 71 compounds in the training set gave rcv2 values of 0.567 and 0.662, r2 values of 0.900 and 0.907, respectively. The 3D contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. Molecular docking was applied to explore the binding mode between the ligands and the receptor. The information obtained by 3D-QSAR models may be useful to design novel potential BRAF inhibitors.
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