Background: B-RafV600E kinase was identified as an important target in current cancer treatment,
and the type II B inhibitors show good qualities in preclinical studies. Therefore, it is very important
to discover novel II B inhibitors of B-RafV600E kinase.
Methods: In order to discover novel II B inhibitors of B-RafV600E kinase, virtual screening against ZINC
database was performed by using a combination of pharmacophore modelling, molecular docking, 3DQSAR
model and binding free energy (ΔGbind) calculation studies. The inhibitory activities against A375
cell lines of the hit compounds were tested by using MTT assay.
Results: Five promising hit compounds were obtained after screening, and all the five hit compounds
showed good inhibitory rates against A375 cell lines.
Conclusion: The combined approach of the virtual screening in our work is effective, which can be used to
discover novel inhibitors with a new skeleton. In addition, the five compounds obtained from the screening
showed good inhibitory rates against A375 cell lines, which can be considered to develop new II B inhibitors
of B-RafV600E kinase.