Table 8 Active site interactions (type of interactions, bond distance in Å) of phytochemical constituents of O. grossii plant with antibacterial protein 1AJ6 along with docking score (Kcal/mol).
Interaction of EOs from O. grossii with 1AJ6 | Residues | Types of interaction | Bond distance (Å) | Binding affinity (Kcal/mole) |
|---|---|---|---|---|
p-cymene | VAL43 | Hydrophobic | 4.169 | − 5.7 |
VAL120 | Hydrophobic | 3.982 | ||
VAL167 | Hydrophobic | 4.337 | ||
ILE78 | Hydrophobic | 5.287 | ||
ɤ -terpinene | ASP49 | Electrostatic | 4.974 | − 5.7 |
ILE78 | Hydrophobic | 5.272 | ||
Cis-sabinene | ILE78 | Hydrophobic | 4.349 | − 4.9 |
ILE78 | Hydrophobic | 3.872 | ||
ILE94 | Hydrophobic | 3.776 | ||
Eucalyptol | ILE94 | Hydrophobic | 5.397 | − 4.9 |
ALA100 | Hydrophobic | 4.991 | ||
α-campholenal | ILE78 | Hydrophobic | 4.529 | − 4.7 |
Isoborneol | ILE78 | Hydrophobic | 4.847 | − 4.6 |
Borneol | GLU50 | Hydrogen bond | 2.048 | − 4.8 |
ARG76 | Hydrogen bond | 2.756 | ||
ILE78 | Hydrophobic | 5.026 | ||
isopulegone | VAL120 | Hydrophobic | 4.112 | − 5.3 |
VAL167 | Hydrophobic | 4.401 | ||
Myrtenyl acetate | THR165 | Hydrogen bond | 2.251 | − 5.6 |
ILE78 | Hydrophobic | 5.302 | ||
Carvacrol | ASP73 | Hydrogen bond | 2.126 | − 6.1 |
ALA47 | Hydrogen bond | 3.562 | ||
ILE78 | Hydrophobic | 5.203 | ||
Caryophyllene | ARG190 | Hydrophobic | 5.293 | − 5.9 |
PHE41 | Hydrophobic | 4.599 | ||
ɤ -Maaliene | ILE78 | Hydrophobic | 4.594 | − 6.4 |
ILE78 | Hydrophobic | 4.522 | ||
Valencene | ILE78 | Hydrophobic | 4.648 | − 7.3 |
ILE78 | Hydrophobic | 3.989 | ||
VAL43 | Hydrophobic | 4.628 | ||
VAL167 | Hydrophobic | 4.579 | ||
Caryophyllene oxide | ILE78 | Hydrophobic | 5.150 | − 6.0 |
co-crystallized ligand novobiocin | THR165 | Hydrogen bond | 2.167 | − 7.6 |
LYS103 | Hydrogen bond | 3.419 | ||
ASN46 | Hydrogen bond | 4.016 | ||
ILE78 | Hydrophobic | 3.937 | ||
GLY77 | Hydrophobic | 3.879 | ||
ILE78 | Hydrophobic | 4.324 | ||
ILE94 | Hydrophobic | 5.034 | ||
PRO79 | Hydrophobic | 4.994 |
