| | Compound | Binding energy ΔG (kcal/mol) | DNA residues interacting with the ligand | Polar interactions | Hydrophobic interactions |
| | Cis-platin | −7.18 | DC21 | N-H·····O (DC21) | π –alkyl
DG22 |
| | 1a | −7.57 | DG4, DA6, DC21, DG22, DC23 | S······H-N (DG4)
S-H·····O (DC21)
S·····H-N (DG22)
N-H·····N (DG22)
N-H·····O (DC23) | π -alkyl
DA6 |
| | 1b | −7.07 | DG4, DA6, DT20, DC21, DG22, DC23 | S······H-N (DG4)
S-H······O (DC21)
S······H-N (DG22)
N-H······N (DG22)
N-H······O (DC23) | π -alkyl
DA6, DT20 |
| | 1c | −8.46 | DC3, DG4, DA5 | N-H······O (DC3)
N-H······O (DG4)
S-H······O (DA5) | — |
| | 1d | −9.23 | DG4, DC23, DG24 | S-H······O (DC23)
N-H······O (DC23)
N-H······O (DG24) | π -alkyl
DG4 |
| | 1e | −8.24 | DG22, DC23, DG24 | S······H-N (DG22)
N-H······O (DC23)
N-H······O (DG24) | — |
| | 2a | −7.91 | DG4, DA5, DA6, DC21, DG22, DC23 | O······H-N (DG4)
O······H-C (DC23) | π -alkyl
DA5, DA6, DC21, DG22, DC23 |
| | 2b | −7.51 | DG22, DC23, DG24 | N-H······C (DC23)
N-H······C (DG24)
N-H······O (DG24) | π -alkyl
DG22, DC23 |
| | 2c | −8.68 | DG4, DG24 | N-H······O (DG4)
O······H-C (DG24) | — |
| | 2d | −9.07 | DA5, DG22, DC23 | O······H-C (DA5)
S······H-N (DG22)
N-H······O (DC23)
S-H······O (DC23) | — |
| | 2e | −8.98 | DG4, DA5, DC21, DG22, DC23 | S······H-N (DA5)
C-H······O (DC23) | π -alkyl
DG22 |
| | 3a | −8.86 | DG4, DA5, DA6, DC23 | N-H······N (DG4)
N-H······N (DA5)
S······H-N (DA5)
S-H······O (DA6) | π - π T-shaped
DG4
π -anion
DC23 |
| | 3b | −8.11 | DG4, DA5, DG22 | N-H······N (DA5)
S-H······O (DG22) | π -alkyl
DG4, DG22 |
| | 3c | −9.92 | DA5, DC21 | S-H······O (DA5)
N-H······O (DC21) | — |
| | 3d | −10.12 | DA6, DG22, DC23 | N-H······O (DA6) | π -alkyl
DG22, DC23 |
| | 3e | −9.29 | DC3, DG4, DA5, DG24 | N-H······O (DC3)
S-H······O (DG4)
N-H······O (DG4)
S-H······O (DA5)
O······H-C (DG24) | π -sigma
DC3
π-πT-shaped
DC3 |
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