Table 7 Active site interactions (type of interactions, bond distance in Å) of phytochemical constituents of T. pallidus plant with antibacterial protein 1AJ6 along with docking score (Kcal/mol).
Interaction of EOs from T. pallidus with 1AJ6 | Residues | Types of interaction | Bond distance (Å) | Binding affinity (Kcal/mol) |
|---|---|---|---|---|
p-cymene | VAL43 | Hydrophobic | 4.169 | − 5.7 |
VAL120 | Hydrophobic | 3.982 | ||
VAL167 | Hydrophobic | 4.336 | ||
ILE78 | Hydrophobic | 5.287 | ||
Santolina triene | ALA47 | Hydrophobic | 4.092 | − 4.9 |
ILE78 | Hydrophobic | 5.232 | ||
VAL43 | Hydrophobic | 5.279 | ||
ɤ-terpinene | ASP49 | Electrostatic | 4.974 | − 5.7 |
ILE78 | Hydrophobic | 5.272 | ||
Sabinene hydrate | ALA47 | Hydrophobic | 4.092 | − 5.5 |
ILE78 | Hydrophobic | 5.231 | ||
VAL43 | Hydrophobic | 5.279 | ||
Linalool oxide | GLU50 | Hydrogen bond | 2.668 | − 5.0 |
ILE78 | Hydrophobic | 3.745 | ||
ILE94 | Hydrophobic | 3.634 | ||
Borneol | GLU50 | Hydrogen bond | 2.048 | − 4.8 |
ARG76 | Hydrogen bond | 2.756 | ||
ILE78 | Hydrophobic | 5.026 | ||
Terpinen-4-ol | ILE78 | Hydrophobic | 5.156 | − 5.5 |
VAL120 | Hydrophobic | 3.772 | ||
VAL167 | Hydrophobic | 4.467 | ||
Thymol | ASP73 | Hydrogen bond | 2.003 | − 5.7 |
ALA47 | Hydrogen bond | 3.473 | ||
VAL167 | Hydrophobic | 4.702 | ||
ILE78 | Hydrophobic | 5.038 | ||
Caryophyllene | ARG190 | Hydrophobic | 5.293 | − 5.9 |
PHE41 | Hydrophobic | 4.599 | ||
Himachalene | ILE78 | Hydrophobic | 4.977 | − 6.7 |
ILE78 | Hydrophobic | 4.849 | ||
Caryophyllene oxide | ILE78 | Hydrophobic | 5.150 | − 6.0 |
Trans-cadinol | ARG190 | Hydrophobic | 4.997 | − 5.5 |
LYS189 | Hydrophobic | 3.991 | ||
ARG190 | Hydrophobic | 4.076 | ||
PHE41 | Hydrophobic | 5.137 |
