Table 1.
Binding energy and its components for ligand interaction with the σ1 receptor (kJ/mol, errors in parentheses). The ΔEnonpolarsol term is calculated within the SASA approximation.
| Ligand ∆E | FENT | HALO | MORPH | R-PTZ | S-PTZ | R-PHZ | S-PHZ |
|---|---|---|---|---|---|---|---|
| ΔEtot | −345 (35) | −320 (20) | −290 (20) | −275 (20) | −250 (25) | −320 (25) | −305 (25) |
| ΔEvdW | −175 (20) | −185 (15) | −150 (15) | −145 (15) | −145 (15) | −145 (15) | −165 (15) |
| ΔEelect | −610 (40) | −545 (20) | −475 (20) | −485 (25) | −490 (25) | −500 (50) | −580 (30) |
| ΔEnonpolarsol | −22 (1) | −22 (1) | −16 (1) | −18 (1) | −18 (1) | −18 (1) | −19 (1) |
| ΔEpolarsol | 465 (35) | 430 (15) | 350 (20) | 375 (25) | 405 (40) | 345 (60) | 465 (25) |
| ΔEattr | −810 | −750 | −640 | −650 | −655 | −665 | −765 |
| ΔEvdW/ΔEtot(%) | 51 | 58 | 52 | 53 | 58 | 45 | 54 |
| ΔEelect/ΔEtot (%) | 177 | 170 | 164 | 176 | 196 | 156 | 190 |
| −ΔEpolarsol/ΔEtot (%) | 135 | 134 | 121 | 136 | 162 | 108 | 152 |
| ΔEvdW/ΔEattr (%) | 22 | 24 | 23 | 22 | 22 | 22 | 22 |
| ΔEelect/ΔEattr (%) | 76 | 73 | 74 | 75 | 75 | 75 | 76 |
| −ΔEpolarsol/ΔEattr (%) | 58 | 57 | 55 | 58 | 62 | 52 | 60 |