Table 2.

Prime MM-GBSA energies for compounds SP, RO, AZ, CL, ER, and EVP at the binding pocket of the topoisomerase II-DNA complex.

Complex	SP-3QX3	RO-3QX3	AZ-3QX3	CL-3QX3	ER-3QX3	EVP-3QX3
ΔG Binding	−60.62	−63.90	−69.78	−48.76	−73.77	−72.45
Coulomb	−131.04	−95.20	−184.81	−79.61	−100.05	−25.78
Covalent	3.26	1.99	1.42	1.42	0.41	2.00
H-bond	−0.63	−2.08	−0.86	−1.31	−0.80	−1.26
Lipo	−11.08	−14.04	−15.16	−10.13	−14.47	−17.81
Solv_GB	145.96	113.13	199.54	93.02	115.32	37.77
VdW	−67.09	−67.70	−69.91	−52.15	−74.17	−67.37
St. dev.	28.57	31.01	5.96	4.82	4.67	3.40

Lipo: Lipophilic energy; Solv_GB: Generalised Born electrostatic solvation energy; VdW: Van der Waals energy; and St. dev.: standard deviation.