| SN | COMPOUND (LIGANDS) | Binding Affinity (kcal/mol) | |||
| Human topoisomerase IIα (PDB ID: 1ZXM) | Human topoisomerase IIβ (PDB ID: 3QX3) | Human acetylcholinesterase (PDB ID: 1B41) | Human butyrylcholinesterase (PDB ID: 6QAC) | ||
| 1 | 58a | −7.772 H−Bond: Ser320 Interacting residues: Trp62, Tyr72, Arg241, Lys306, Gln310 | −8.140 Interacting residues: Arg688, Arg692, Ser733, Phe1019 | −7.115 Interacting residues: Ile471, Arg475, Tyr479, Asn490, Glu491, Ala497 | −8.933 Interacting residues: Trp82, Gly116, Gly117, Thr120, Ser198, Asn289, His438, Gly439 |
| 2 | 58b | −7.380 Interacting residues: Pro111, Lys233, Val236, Leu257, Asn258, Asn260 | −7.016 Interacting residues: Pro802, Ile803, Gly804, Val1194 | −9.410 Interacting residues: Tyr124, Trp286, Phe295, Phe338, Tyr341 | −8.681 Interacting residues: Gly116, Gly117, Thr120, Ser198, Asn289, His438, Gly439 |
| 3 | 58c | −7.160 Interacting residues: Trp62, Tyr72, Ile311, Ser312, Ser320 | −8.432 Interacting residues: Arg688, Arg689, Arg743, Phe1019, Gly1023 | −9.489 Interacting residues: Tyr124, Trp286, Phe295, Phe338, Tyr341 | −7.530 Interacting residues: Asn228, Pro230, Val233, Pro303, Tyr396, Trp522 |
| 4 | 58d | −8.625 H−Bond: Tyr64 Interacting residues: Glu66, Asp232, Val236, Val240 | −7.321 H−Bond: Gln995 Interacting residues: Leu969, Met959, Lys992, Lys1006 | −8.423 Interacting residues: Tyr72, Tyr124, Trp286, Tyr337, Phe338, Tyr341 | −8.744 H−Bond: Asn289 Interacting residues: Asp70, Trp82, Thr120, Asn289, Ala328, Trp430 |
| 5 | 58e | −8.211 H−Bond: Tyr64 Interacting residues: Glu66, Val236, Val240, Tyr244 | −7.164 Interacting residues: Asn790, Pro802, Phe806, Val1194 | −8.928 Interacting residues: Tyr124, Trp286, Phe295, Tyr337, Phe338, Tyr341 | −7.973 Interacting residues: Glu238, Asn241, Arg242, Tyr282, Thr284, Leu286, Pro359, Asn397 |
| 6 | 58f | −7.871 Interacting residues: Trp62, Tyr72, Lys306, Gln310, Arg241 | −7.105 Interacting residues: Ser725, Glu728, Arg729, Pro740, His774, His775 | −8.052 Interacting residues: Tyr72, Trp286, Phe338, Tyr341 | −8.731 Interacting residues: Asn228, Asp304, Glu308, Pro401, Glu404, Lys408, Trp522, Thr523 |
| 7 | 58g | −8.843 H−Bond: Tyr64 Interacting residues: Asp65, Glu66, Lys233, Val236, Val240, Leu257 | −7.488 Interacting residues: Glu728, Pro740, Leu845, Glu855, Trp856, Phe1019 | −9.498 Interacting residues: Tyr124, Trp286, Tyr337, Phe338, Tyr341 | −7.908 Interacting residues: Arg242, Tyr282, Thr284, Leu286, Tyr396 |
| 8 | 58h | −8.482 Interacting residues: Tyr64, Glu66, Val236, Tyr244, Leu257, Asn260, | −7.239 Interacting residues: Ala663, Leu667, Asp676, Trp680, Asn683 | −9.128 Interacting residues: Tyr124, Trp286, Leu289, Phe397, Phe338, Tyr341 | −8.726 Interacting residues: Asn68, Trp82, Thr120, Asn289, Trp430, Tyr440, Met437 |
| 9 | 58i | −7.431 Interacting residues: Gln59, Met61, Tyr72, Tyr82, Ser320 | −7.237 Interacting residues: Pro958, Thr966, Leu969, Gln995, Ala999, Val1004 | −9.358 Interacting residues: Tyr124, Trp286, Leu289, Tyr337, Phe338, Tyr341 | −7.071 Interacting residues: Tyr396, Trp522, Phe526 |
| 10 | 58j | −8.622 H−Bond: Tyr64 Interacting residues: Asp65, Glu66, Val236, Val240, Tyr244 | −7.148 Interacting residues: Ala663, Leu667, Trp680, Asn683 | −9.126 Interacting residues: Tyr124, Trp286, Gln291, Glu292, Phe338, Tyr341 | −9.147 Interacting residues: Trp82, Thr120, Pro285, Asn289, Ala328, His438 |
| 11 | Amsacrine | −8.663 Interacting residues: Met61, Trp62, Tyr72, Tyr82, Arg241, Asp245, Tyr274, Lys306, Gln310, Ile311, Ser320 | −7.546 Interacting residues: Ser733, Pro740, Arg743, Phe1019 | −9.436 Interacting residues: Tyr72, Tyr124, Trp286, Leu289, Glu292, Val294, Phe295, Arg296, Phe338, Tyr341 | −9.936 Interacting residues: Trp82, Thr120, Ala328, |
| 12 | Etoposide | −8.342 H−Bond: Gln310 Interacting residues: Met61, Trp62, Phe308, Gln310, Ser320, Lys321, Gly322, Gly323, Val326 | −9.067 H−Bond: Asp1201 Interacting residues: Asn790, Gln801, Pro802, Ile803, Gly804, Gln805, Phe806, Thr808, Ser827, Val1194, Gln1197 | −9.571 H−Bond: Arg247 Interacting residues: Pro235, Thr238, Val239, Arg247, Leu289, Pro290, Arg296, Gln369, His405, Trp532, Pro537 | −9.277 H−Bond: Tyr396 Interacting residues: Pro230, Val233, Glu238, Tyr396, Pro527 |