Table 1: Molegro Binding Energies of Best Docked Poses for Triterpenoids with Topoisomerase II

Compound Binding Energy (kcal/mol)
DNA Binding Site ATP Binding Site
1bjt 2rgr 1qzr 1pvg 1zxm
1 -24.1 -21.3 -2.4 -20.6 -16.7
2 -22.6 -21.4 -6.2 -20.0 -14.4
3 -22.2 -15.6 -25.2 -21.3 -23.2
4 -21.9 -17.0 -19.0 -14.0 -22.2
5 -22.8 -18.0 NB -14.0 NB
6 -23.9 -22.5 -18.1 -20.0 -4.5
7 -25.0 -22.1 -15.5 -20.6 -5.4
8 -24.0 -16.5 -21.2 NB -2.8
9 -19.4 -17.5 -19.5 -8.8 NB
10 -24.1 -19.3 NB NB NB
11 -20.3 -19.9 -11.0 -18.0 NB
12 -21.7 -19.3 -29.7 -29.6 -26.3
13 -18.6 -17.9 NB NB NB
14 -20.5 -18.6 NB NB NB
15 -21.2 -20.5 -22.4 -11.6 -5.5
16 -23.1 -17.0 -15.6 -14.9 -6.8
17 -21.3 -16.9 -23.3 -25.1 -25.3
18 -23.6 -19.3 -28.4 -27.9 -26.8
19 -26.7 -21.6 -15.5 -12.4 -11.0
20 -27.0 -24.0 -16.5 -21.7 -14.0
21 -24.1 -20.4 -10.7 -21.5 -12.2
22 -22.6 -21.8 -12.5 -22.7 -10.7
23 -22.9 -18.1 -23.9 -23.1 -24.2

NB = non-binding (i.e., docking energy positive).