Table IV.
MMPBSA binding affinities (kcal/mol)in comparison with experiment (IC50). The slab membrane geometry (the thickness and z-centerin Å) compiled from the explicit solvent MD simulation are also shown for each complex.
| Name | RTln(IC50) | mthick | mcenter | MMPBSA (INP=1) | MMPBSA (INP=2) |
|---|---|---|---|---|---|
| Amitriptyline | -7.08 | 36.086 | -10.383 | -38.23 | -9.84 |
| Perhexline (PE0) | -7.23 | 36.661 | -1.620 | -40.73 | -12.44 |
| Perhexline (PE1) | -7.23 | 36.473 | -5.681 | -41.96 | -13.63 |
| Mizolastine | -9.15 | 36.260 | 1.360 | -61.25 | -24.59 |
| Loratadine | -9.58 | 36.126 | -0.969 | -52.48 | -18.64 |
| Domperidone | -9.62 | 35.979 | 0.707 | -59.53 | -20.69 |
| Terfenadine (TE0) | -9.82 | 36.616 | -2.319 | -69.67 | -29.00 |
| Terfenadine (TE1) | -9.82 | 37.216 | -0.611 | -72.91 | -30.56 |
| droperidol | -10.61 | 36.459 | 3.308 | -59.04 | -24.78 |
| Pimozide | -10.97 | 36.910 | 0.190 | -60.04 | -20.09 |
| Sertindole | -11.13 | 36.438 | -1.161 | -62.91 | -23.89 |
| Astemizole | -12.81 | 34.133 | -0.043 | -67.64 | -26.21 |