Table 9 Active site interacting residues, distance (Å) and binding affinity (Kcal/mol) of phytochemical constituents of T. pallidus with 6QME.
Interaction of EOs from T. pallidus with 6QME | Residues | Types of interaction | Bond distance (Å) | Binding affinity (Kcal/mole) |
|---|---|---|---|---|
p-cymene | ALA366 | Hydrophobic | 3.586 | − 5.2 |
Santolina triene | ALA366 | Hydrophobic | 3.915 | − 4.7 |
VAL465 | Hydrophobic | 4.314 | ||
ɤ-terpinene | TYR572 | Hydrophobic | 3.625 | − 5.2 |
TYR334 | Hydrophobic | 4.655 | ||
TYR334 | Hydrophobic | 4.338 | ||
ALA556 | Hydrophobic | 5.320 | ||
Sabinene hydrate | ALA366 | Hydrophobic | 3.915 | − 5.8 |
VAL465 | Hydrophobic | 4.314 | ||
Linalool oxide | ILE416 | Hydrogen bond | 1.959 | − 6.2 |
Borneol | ILE559 | Hydrogen bond | 2.177 | − 6.1 |
ALA366 | Hydrophobic | 4.791 | ||
Terpinen-4-ol | ALA366 | Hydrophobic | 5.141 | − 5.7 |
ILE559 | Hydrophobic | 5.35 | ||
Thymol | LEU365 | Hydrogen bond | 2.603 | − 5.9 |
ILE416 | Hydrogen bond | 2.495 | ||
ALA556 | Hydrophobic | 3.774 | ||
ARG415 | Hydrophobic | 3.968 | ||
ARG415 | Hydrophobic | 5.144 | ||
ALA556 | Hydrophobic | 5.218 | ||
Caryophyllene | ALA366 | Hydrophobic | 4.179 | − 7.5 |
Himachalene | ALA366 | Hydrophobic | 4.797 | − 7.1 |
Caryophyllene oxide | ALA366 | Hydrophobic | 4.941 | − 7.9 |
Trans-cadinol | ILE559 | Hydrogen bond | 2.013 | − 7.0 |
CYS368 | Hydrophobic | 5.128 | ||
ALA466 | Hydrophobic | 4.839 | ||
VAL467 | Hydrophobic | 5.439 | ||
ALA607 | Hydrophobic | 4.947 | ||
CYS368 | Hydrophobic | 4.679 | ||
VAL369 | Hydrophobic | 4.952 | ||
VAL420 | Hydrophobic | 4.333 |
