Compound Docking against human topoisomerase II alpha (TOP2A) Binding energy (kcal mol−1 ) H-bond Halogen bond Hydrophobic interaction Electrostatic interaction Amino acid-ligand atom Distance (Å) Amino acid-ligand atom Distance (Å) Amino acid-ligand atom Distance (Å) Amino acid-ligand atom Distance (Å) Mitoxantrone (D) −9.2 Lys723 [N-H⋯O] Ile856 [C-O⋯H] Asp710 [C-O⋯H] Ile856 [C-O⋯H] Asp710 [C-O⋯H] 2.2693 3.0872 2.9119 3.0135 2.2831 Lys723 [alkyl-pi] Lys723 [alkyl-pi] 4.8912 4.8521 D1 −9.5 Glu712 [C-O⋯H] Glu839 [C-O⋯H] His1005 [C-O⋯H] Val1006 [C-O⋯H] Glu839 [C-O⋯H] His1005 [C-O⋯H] Glu712 [C-O⋯H ] 2.8309 2.4579 2.8559 2.1817 2.7366 2.7720 2.6202 Ile715 [C-O⋯F] 3.6260 Phe1003 [pi-pi staked] 4.7087 Glu839 [anion-pi] 3.9962 D2 −9.4 Lys723 [N-H⋯O] Asp710 [C-H⋯O] Asp710 [C-H⋯O] 2.2143 2.9100 2.2783 Lys723 [alkyl-pi] Lys723 [alkyl-pi] 4.8686 4.8569 D3 −9.8 Ser709 [C-H⋯N] Ser756 [C-H⋯Cl] Asp545 [C-O⋯H] His759 [N⋯H] Glu839 [C-O⋯H] Gln544 [C-O⋯H] 2.3741 2.8450 2.9559 2.6541 2.1800 2.2268 Val836 [alkyl-Cl] Pro724 [alkyl-pi] Val836 [alkyl-pi] His758 [pi-Cl] 4.5719 4.5000 5.2539 5.3149 Lys728 [cation-pi] Asp831 [anion-pi] 2.2629 3.5500 D4 −10.3 Asn770 [N-H⋯O] Asn779 [C-O⋯H-O] Ile856 [C-O⋯H] Ile856 [C-O⋯H] Asp710 [C-O⋯H] Ile856 [C-O⋯H] 2.3508 2.4357 2.9606 3.0344 2.5335 2.4966 Lys723 [sigma-pi] Lys723 [alkyl-pi] 2.7069 4.9847 Lys723 [cation-pi] 2.7975 D5 −9.3 Lys723 [N-H⋯O] Ile856 [C-O⋯H] Asp710 [C-O⋯H] Ile856 [C-O⋯H] Asp710 [C-O⋯H] 2.0085 2.9432 2.8721 2.9262 2.3241 Lys723 [alkyl-pi] Lys723 [alkyl-pi] Tyr757 [pi-Br] 4.6518 4.9056 4.8900 D6 −9.9 Asn770 [C-O⋯H-N] Asn770 [O⋯H-N] Gly852 [C-O⋯H-O] Ile856 [C-O⋯H] Asn710 [C-O⋯H] Ile856 [C-O⋯H] 2.3828 2.6450 2.7306 2.8943 2.4152 2.6609 Lys723 [sigma-pi] Lys723 [alkyl-pi] 2.6360 5.1763 Lys723 [cation-pi] Lys723 [cation-pi] 3.5014 2.9085 D7 −9.5 Glu839 [C-O⋯H-N] Val1006 [C-O⋯H-N] Ser717 [O⋯H] Glu839 [C-O⋯H] Val1006 [C-O⋯H] His1005 [C-O⋯H] 3.0102 2.9825 2.6782 2.7621 2.2233 3.0479 Phe1003 [pi-pi stacked] Pro724 [alkyl-I] Phe1003 [pi-I] 5.0840 4.6167 4.7419 Glu839 [anion-pi] 3.7952 D8 −9.7 Asn770 [C-O⋯H-N] Asn770 [O⋯H-N] Gly852 [C-O⋯H] Ile856 [C-O⋯H] Asn710 [C-O⋯H] Ile856 [C-O⋯H] 2.3318 2.3759 2.8141 2.8758 2.6189 2.4101 Lys723 [alkyl-pi] Lys723 [alkyl-pi] 4.2645 5.3858 Lys723 [cation-pi] Lys723 [cation-pi] 3.5624 2.7612 D9 −10.3 Lys723 [N-H⋯O-C] Ile856 [C-O⋯H] Asp710 [C-O⋯H] Ile856 [C-O⋯H] Asp710 [C-O⋯H] 2.0587 2.9275 2.9210 2.8580 2.3996 Gly725 [N-H⋯F] Gly725 [N-H⋯F] Gly725 [C-H⋯F] 2.9348 2.6339 2.2421 Tyr757 [pi-alkyl] Lys723 [alkyl-pi] Lys723 [alkyl-pi] 5.1734 4.7419 4.9257 D10 −10.0 Arg713 [N-H⋯O-C] Arg713 [N-H⋯O] Lys723 [N-H⋯F] Ser763 [C-O⋯N] Arg929 [N-H⋯O] Arg929 [N-H⋯O] His759 [C-O⋯H] 2.4985 2.3481 2.2497 2.4413 2.9278 2.8935 2.8837 Arg713 [C-O⋯F] 3.3749 Lys723 [alkyl-alkyl] Lys723 [alky-pi] Ille856 [alkyl-pi] 4.2984 5.4568 5.0991