Table 8.
Binding affinity (ΔG) and hydrogen bonding interactions of the 5ADH and 1RO6 receptors with compounds M1–M6.
| Ligand | 5ADH receptor |
1RO6 receptor |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| Binding affinity ΔG (kcal/mol) | Inhibition constant Ki (μM) | H-bond with ligands | H-bond distance (Å) | Binding affinity ΔG (kcal/mol) | Inhibition constant Ki (μM) | H-bond with ligands | H-bond distance (Å) | ||
| M1 | −9.0 | 0.25 | ILE'269 VAL'294 GLY'202 ARG'269 ILE'368 |
2.9 2.4 2.3 2.1 3.3 |
−9.7 | 0.07 | GLU'304 ASP'392 ASP'275 |
3.2 3.2 3.5 |
|
| M2 | −9.3 | 0.15 | ILE'269 VAL'203 |
2.7 2.5 |
−9.2 | 0.17 | SER'282 GLN'417 |
2.7 2.4 |
|
| M3 | −9.3 | 0.15 | ILE'269 ARG'47 SER'367 ILE'368 GLY'202 |
2.7 2.4, 2.6 3.2 3.2 2.7 |
−9.4 | 0.12 | HIS'234 ASN'395 GLN'443 |
2.2 2.0 3.3, 2.0 |
|
| M4 | −8.8 | 0.35 | ILE'269 VAL'294 ARG'369 ILE'368 GLY'202 |
3.0 2.8 2.1 2.3 2.3 |
−9.9 | 0.05 | GLU'304 GLN'417 GLY'280 ASP'392 ASP'275 |
3.5 2.8 2.8 3.1 3.5 |
|
| M5 | −8.8 | 0.35 | ARG'369 | 2.2 | −8.5 | 0.58 | GLU'304 ASP'275 HIS'234 |
2.4 3.5 2.5 |
|
| M6 | −8.8 | 0.35 | SER'48 ILE'269 VAL'203 |
2.6 2.6 2.5 |
−8.9 | 0.29 | THR'345 HIS'307 HIS'234 ASN'395 |
3.3 2.5 2.4 2.4 |
|
| Taurine | −3.7 | SER 367 ARG 369 ARG 47 |
2.6 2.4 2.3 |
Rolipram | −8.8 | 0.35 | ASP'392 HIS'234 GLN'443 |
3.6 2.1 3.3, 2.4, 3.3 |
|