Research Paper Volume 12, Issue 16 pp 16514—16538

Figure 8. Binding mode of screened drugs to their targets by molecular docking. (A) Binding mode of BX795 to IKBKE. (B) Binding mode of BX795 to KDR. (C) Binding mode of JNJ26854165 to HDAC11. (D) Binding mode of Alvocidib to BIRC5. (i), Cartoon representation, overlay of the crystal structures of small molecule compounds and their targets were illustrated by Molecule of the Month feature. (ii), 2D interactions of compounds and their targets. (iii, iv) Three-dimensional structures of the binding pockets were showed by PyMOL software. (iii), Coloring is from carmine (for strong H-bonds) to green (for poor H-bonds). (iv), Coloring is from magenta (for strong hydrophobic regions) to blue (for poor hydrophobic regions).