Table 3.
Docking score (SP and XP Modes), MM-GBSA ∆Gbind prime energy, Ligand strain energy, RMSD of BGJ 398, Tariqiudar and PD 173074 with DBP and NBD1 of ABCB1.
| DBP of ABCB1 | ||||||
|---|---|---|---|---|---|---|
| BGJ398 | ||||||
| Docking Type | Standart Docking | Induced Fit Docking | RMSD | MM-GBSA ΔGbind (kcal/mol) |
Ligand Strain Energy (kcal/mol) |
|
| Scoring Function |
||||||
| Glide XP score | −5.866 | −9.605 | 1.74 Å | −84.36 | 4.8 | |
| Tariquidar | ||||||
| Glide XP score | −7.249 | −10.100 | 3.2 Å | −113.0 | 14.5 | |
| PD 173074 | ||||||
| Glide XP score | −8.968 | −10.617 | 2.7 Å | −101.2 | 6.2 | |
| NBD1 of ABCB1 | ||||||
| BGJ398 | ||||||
| Docking Type | Standart Docking | Induced Fit Docking | RMSD |
MM-GBSA
ΔGbind (kcal/mol) |
Ligand Strain Energy
(kcal/mol) |
|
|
Scoring
Function |
||||||
| Glide XP score | −3.276 | −4.459 | 12.7 Å | −58.7 | 10.4 | |
| Tariquidar | ||||||
| Glide XP score | −5.752 | −7.568 | 7.9 Å | −79.4 | 18.6 | |
| PD 173074 | ||||||
| Glide XP score | −5.147 | −6.257 | 5.2 Å | −63.10 | 6.7 | |