Table 4.
Docking score and H-bond interaction of ligands with BRCA2 protein (3EU7).
| Ligand | G score | Number of H-bonds |
Distance (Å) |
Protein atom | Ligand atom |
|---|---|---|---|---|---|
| Doxorubicin | −11.1 | 4 | 2.043 1.994 1.921 1.926 1.843 |
LYS1062: (H) HZ3 ASP1122: (O) OD1 ASP1125: (H) H ASP1125: (O) OD2 ASP1122: (O) OD1 |
O H O H H |
|
| |||||
| Tamoxifen | −5.9 | 2 | 2.125 2.022 |
ASP1122: (O) OD2 ASP1122: (O) OD2 |
H H |
|
| |||||
| Letrazole | −3.0 | 2 | 2.179 2.185 |
VAL969: (H) H HID1061: (H) HD1 |
N N |
|
| |||||
| Cyclophosphamide | −3.2 | 2 | 2.211 1.923 |
LYS1062: (H) HZ3 GLU1018: (H) H |
O O |
|
| |||||
| Paclitaxel | −2.9 | 4 | 2.429 1.933 1.819 1.408 |
LYS1062: (H) HZ3 LYS1062: (H) HZ3 GLY971: (O) O HID1061: (O) O |
O O H H |
|
| |||||
| 1-(2-Hydroxyphenyl)-4-methylpentan-1-one | −4.5 | 3 | 2.382 2.287 1.850 |
GLY1166: (H) H ALA874: (H) H ALA874: (O) O |
O O H |
|
| |||||
| 4-Methylpentyl benzoate | −3.8 | 2 | 2.149 2.215 |
ALA1063: (H) H LYS1062: (H) HZ2 |
O O |
|
| |||||
| 2-[(3-Methylbutoxy)carbonyl] benzoic acid | −3.1 | — | — | — | — |
Glide score, number of H-bond interactions, distance of H-bond interaction, and involved protein atom and ligand atom in interaction of isolated and standard drugs with BRCA2 protein obtained from docking studies.