Table 3.

Binding energies and residues involved in the interaction between topoisomerase II and compounds indicated.

Compound	Binding Energy (Kcal/mol)	Calculated Ki (μM) *	Topo II Alpha Residues Involved in Ligand Binding §
resveratrol	−6.73	11.7	Gln726, Asn770, Asn779, Glu854, Arg929	Pro716
3	−6.8	10.4	Lys723, Gln726, Asn770, Glu773, Arg929	Pro716
4	−7.25	4.8	Lys723, Gln726, Asn770, Glu773, Arg929	Pro716

* Ki values as calculated by Autodock algorithm: Ki = exp(ΔG/(R*T). § Residues involved in polar interactions. Residues forming hydrogen bonds are listed in bold. Hydrophobic contacts in Italic.