Table 2.
Molecular interaction of the best ligands with BZD site of GABAA.
| Compounds | Molecular formula | Binding affinity (kcalmol−1) | Interaction with amino Acids |
|
|---|---|---|---|---|
| Hydrogen bond interaction | Hydrophobic bond interaction | |||
| Stigmasterol (5280794) | C29H48O | −10.5 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:LYS156, D:TYR160, D:VAL203, D:TYR210 | |
| Cholest-5-en-3-ol, 24-propylidene-, (3. Beta.)-(6443745 | C30H50O | −10.4 | D:SER205(2.37 Å) | E:TYR58, E:PHE77, D:VAL203, D:LYS156, D:PRO140, D:PRO154, D:HIS102 |
| 4,22-Stigmastadiene-3-one (5364563) | C29H46O | −9.4 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| Epi-bicyclosesquiphellandrene (91747125) | C15H24 | −9.6 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| γ-Muurolene (12313020 | C15H24 | −9.5 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| γ-Cadinene (92313) | C15H24 | −9.8 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| δ-Cadinene (441005) | C15H24 | −9.8 | E:TYR58, E:PHE77, E: MET130, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| β-Cadinene (10657 | C15H24 | −9.5 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| α-Cadinol (10398656) | C15H26O | −9.4 | D:SER205(2.52 Å) | E:TYR58, E:PHE77, D:HIS102, D:VAL203 |
| δ-Tocotrienol (5282350) | C27H40O2 | −9.9 | D:SER205(2.82 Å) | E:TYR58, E:PHE77, D:TYR210, D:TYR160, D:VAL203,D:LYS156,D:VAL212,D:PHE100, D:HIS102 |
| Viridiflorene (10910653) | C15H24 | −9.7 | E:TYR58, E:PHE77, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |
| Cis-calamenene (6429077 | C15H22 | −10.2 | D:SER205 (2.84 Å) | E:TYR58, E:PHE77, D:TYR160, D:TYR210, D:PHE100 |
| δ-Selinene (520383 | C15H24 | −9.8 | E:TYR58, E:PHE77, E: MET130, D:PHE100, D:HIS102, D:TYR160, D:VAL203, D:TYR210 | |