Table 3.
Docking results of the synthesized Cr(III) complexes 1, 2 and 3 in interaction with two different DNA Structures
| Ligand | PDB ID | Binding energy (kJ.mol-1) | H-bonds | Adjacent nucleotides |
|---|---|---|---|---|
| Dafone C=O … Phosphate O (G16, 2.9Å) | ||||
| 1 | 1BNA | -277.14 | H2O …Phosphate O (G16, 3.2Å) | A17, G16, C15, C11 |
| Dafone C=O… Phosphate O (A17, 3.4Å) | ||||
| 1DNE | -295.71 | 1H2O …backbone ribose O (C23, 2.6Å) | C23, C24C23, C24 | |
| 1H2O …NH (G22, 2.5Å) | ||||
| 1H2O …O=C (C3, 3.4Å) | ||||
| 2H2O …NH (G4, 3.0Å) | ||||
| 2H2O …Phosphate O (G4, 2.7Å) | ||||
| 2H2O …O=C (C3, 3.1Å) | ||||
| 2 | 1BNA | -299.87 | Dafone C=O… Phosphate O (A5, 2.6Å) | C3, C4, C23 |
| Dafone C=O… Phosphate O (A5, 2.7Å) | ||||
| 1DNE | -303.58 | Dafone C=O… NH (G2, 3.4Å) | C3, C23, A5 | |
| opd N… NH (G22, 3.4Å) | ||||
| opd N… NH (G4, 3.4Å) | ||||
| 3 | 1BNA | -284.63 | Dafone C=O… Phosphate O (A18, 3.4Å) | A17, C15, G10 |
| 1H2O …Phosphate O (C11, 3.1Å) | ||||
| 2H2O …Phosphate O (C11, 3.3Å) | ||||
| 2H2O … backbone ribose O (C23, 2.6Å) | ||||
| Phen dione C=O… backbone ribose O (G16, 3.1Å) | ||||
| 1DNE | -293.18 | Phen dione C=O… Phosphate O (G10, 2.8Å) | C15, A17 | |
| 1H2O …backbone ribose O (G10, 2.4Å) | ||||
| 1H2O … NH (G10, 3.2Å) | ||||
| 1H2O …Phosphate O (C11, 2.8Å) | ||||
| 2H2O …Phosphate O (C11, 2.9Å) | ||||
| 2H2O …Phosphate O (C11, 3.4Å) |