Table 3.
The mean geometric parameters of the salt bridge (SB) between basic nitrogen and carboxylic group of D3.32, observed during the molecular dynamics simulations for compounds 9, 12, 13, and PZ-1643.
| Compound | D3R | Freq. (%) | 5-HT6R | Freq. (%) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| SB angle (o) | SB distance (Å) | SB angle (o) | SB distance (Å) | |||||||
| N-H···O= | N-H···O¯ | N···O= | N···O¯ | N-H···O= | N-H···O¯ | N···O= | N···O¯ | |||
| PZ-1643 | 145.7 | 146.9 | 3.8 | 3.8 | 84 | 149.8 | 144.1 | 3.5 | 3.9 | 98 |
| 9 | 135.8 | 129.6 | 5.2 | 4.1 | 30 | 131.2 | 145.7 | 3.8 | 3.4 | 89 |
| 12 | 142.2 | 143.0 | 4.8 | 5.8 | 0 | 139.6 | 129.9 | 5.3 | 3.6 | 77 |
| 13 | 145.0 | 145.5 | 4.2 | 4.3 | 44 | 155.9 | 161.5 | 3.8 | 3.2 | 98 |