Table 2.
Binding free energy, type of interaction and involved key residues for verapamil, doxorubicin, heptacosane and phytol in the predicted binding sites of P-gp.
| Compounds | Type of Interaction | Key Residue | Binding Free Energy (Kcal/mol) | |
|---|---|---|---|---|
| DBP | doxorubicin | H-Bond H-Bond Pi-stacking |
Gln725 Gln990 Phe732 |
−52.1 |
| verapamil | H-Bond Hydrophobic |
Gln725 Phe72, Tyr307, Phe336, Phe728, Ala729, Phe732, Phe759, Cys956, Tyr953, Phe957, Val982, Phe978, Phe983 |
−82.7 | |
| heptacosane | Hydrophobic | Phe72, Phe335, Phe336, Leu339, Ile340, Phe343, Phe732, Leu861, Cys956, Tyr953, Ile868, Phe957, Phe978, Val982 |
−114.2 | |
| phytol | 2 H-Bonds Hydrophobic |
Gln725 Tyr310, Phe335, Phe336, Ile340, Phe343, Phe728, Ala729, Phe732, Phe759, Phe983 |
−75.8 | |
| NBP | verapamil | Pi-stacking | Tyr1044 | −42.3 |
| heptacosane | Hydrophobic | Asp 800, Val801, Ser802, Phe804, Asp805 |
−30.2 | |
| phytol | H-bond | Ser1117 | −29.7 |