Experimental assays proved the biological activity of a series of 2,6,9-trisubstituted purine derivatives against 7 cancer cell lines. We are searching for the targets of these molecules through a reverse virtual screening campaign, using multiple filters such as pharmacophoric analysis, biochemical considerations, molecular docking, and molecular dynamics.

The following aim is to modify the active purine derivatives, based on the structural and physicochemical information on the binding modes and interactions with their targets.