Table 1 List of predicted binding energies for mGluR subtypes 1, 2, 4, 5 and 7 with different positive and negative modulators shown in Figure 1.
| Â | Â | Â | Â | Â | Binding energies ArgusLab | Binding energies AutoDock | ||
|---|---|---|---|---|---|---|---|---|
Class | Receptor | Modulation | Ligand | Species | Active model [kcal/mol] | Inactive model [kcal/mol] | Active model [kcal/mol] | Inactive model [kcal/mol] |
I | mGluR1 | Positive | Ro67-7476 [70] | Rat | -10.02 | -9.18 | -8.56 | -6.88 |
| Â | Â | Â | Ro01-6128 [70] | Rat | -12.54 | -11.06 | -7.06 | Did not dock |
| Â | Â | Â | Ro67-4853 [70] | Rat | -11.16 | -10.73 | -7.53 | Did not dock |
| Â | Â | Negative | R214127 [71] | Human | -11.53 | -12.09 | Did not dock | -7.34 |
| Â | Â | Â | R214127 [71] | Rat | -11.09 | -11.97 | -9.24 | -10.11 |
|  |  |  | Triaza-fluorenone [72] | Human | Did not dock | -7.81 | Did not dock | -6.08 ± 0.15 |
| Â | Â | Â | CPCCOEt [71] | Rat | -8.60 | -9.37 | -6.8 | -7.46 |
|  |  |  | YM298198 [73] | Rat | -7.98 ± 0.09 | -8.04 ± 0.02 | -6.41 ± 0.25 | -5.8 ± 0.08 |
|  |  |  | NPS2390 [72] | Rat | -9.43 ± 0.01 | -10.46 ± 0.17 | -8.41 ± 0.00 | -8.72 ± 0.03 |
|  |  |  | EM-TBPC [13, 14] | Rat | -8.51 | Did not dock | -6.68 ± 0.09 | -6.82 ± 0.11 |
| Â | mGluR5 | Negative | MPEP [74, 75] | Human | -12.83 | -13.14 | -6.73 | -7.77 |
|  |  |  | DFB-4,4' [16, 76] | Human | -10.47 | -11.28 | -6.83 ± 0.03 | -6.86 ± 0.03 |
| Â | Â | Â | SIB-1757 [75] | Human | -9.41 | -9.74 | -6.44 | -6.94 |
|  |  |  | SIB-1893 [75] | Human | -11.71 ± 0.03 | -11.82 ± 0.00 | -5.83 ± 0.32 | -6.63 ± 0.04 |
|  |  |  | MPEPy [16] | Human | -7.94 ± 0.00 | -7.68 ± 0.11 | -6.15 ± 0.03 | -6.1 ± 0.02 |
| Â | Â | Â | Fenobam [77] | Human | -7.64 | -9.20 | Â | Â |
|  |  |  | MTEP [78] | Rat | -9.03 | -9.40 | -6.2 ± 0.07 | -6.21 ± 0.01 |
|  |  | Neutral | 5MPEP [79] | Rat | -9.52 ± 0.00 | -9.41 ± 0.04 | -7.04 ± 0.06 | -6.66 ± 0.00 |
| Â | Â | Positive | DFB-3,3' [16, 76] | Human | -11.05 | -10.06 | -7.06 | -6.43 |
|  |  |  | DFB-2,2' [16, 76] | Human | -10.70 | -10.02 | -6.87 ± 0.04 | -6.81 ± 0.01 |
|  |  |  | CPPHA [76] | Human | -11.38 | -9.96 | -6.78 ± 0.41 | -7.32 ± 0.37 |
II | mGluR2 | Positive | PTEB [80] | Human | -13.94 | -12.16 | -5.83 | -5.1 |
III | mGluR4 | Positive | PHCCC [81] | Human | -9.37 ± 0 | -9.31 ± 0.003 | -8.07 ± 0.08 | -6.16 ± 0.09 |
| Â | mGluR7 | Positive | AMN082 [82] | Human | -11.27 | -13.11 | Did not dock | -7.56 |