Table 5.
Interaction energy and ligand efficiency values (kcal/mol) of the cP-gp model with all the ligands.
| Molecule | M-site | R-site | H-site |
|---|---|---|---|
| Hoechst 33342 | Einter = −81.53 kcal/mol LE = −2.40 kcal/atom |
- | Einter = −83.17 kcal/mol LE = −2.45 kcal/atom |
| Verapamil | Einter = −99.18 kcal/mol LE = −3.00 kcal/atom |
- | Einter = −110.04 kcal/mol LE = −3.33 kcal/atom |
| Rhodamine123 | - | Einter = −71.97 kcal/mol LE = −2.77 kcal/atom |
Einter = −41.22 kcal/mol LE = −1.59 kcal/atom |
| Achillin | Einter = −53.04 kcal/mol LE = −3.12 kcal/atom |
Einter = −84.93 kcal/mol LE = −4.99 kcal/atom |
- |