Pharmacophore identification of Raf-1 kinase inhibitors

A three-dimensional pharmacophore model was developed based on 25 currently available Raf-1 kinase inhibitors. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, and two hydrophobic groups), has a correlation coefficient of 0.972. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.

Graphical abstractThe best pharmacophore hypothesis (Hypo1), consisting of four chemical features, and the high active compound (compound 6) can be well mapped onto the Hypo1 model.Figure optionsDownload full-size imageDownload as PowerPoint slide