Table 6 Molecular Docking score, Hydrogen binding, hydrophobic and electrostatic interactions with distances in Angstrom for investigated ligands using protein target 1R4U.
Ligands with 1R4U | Binding Affinity, ΔG (kcal/mol) | Hydrogen-Binding interaction, Residue (Distance Å) | Hydrophobic Interaction, Residue (Distance Å) | Electrostatic interaction, Residue (Distance Å) |
|---|---|---|---|---|
Camphor | − 5.2 | ARG176 (2.62) | – | – |
ARG176 (3.65) | ||||
β-Thujone | − 5.2 | TRP106 (2.01) | ARG105 (5.19) | – |
ARG128 (4.93) | ||||
TRP208 (3.83) | ||||
Eucalyptol | − 5.1 | ARG105 (2.76) | TRP208 (3.92) | – |
ARG105 (4.83) | ||||
ARG128 (5.01) | ||||
α-Pinene | − 5.0 | – | TRP208 (3.88) | – |
CYS103 (5.02) | ||||
ARG105 (4.57) | ||||
ARG105 (4.25) | ||||
Ledol | − 6.7 | – | PHE41 (4.96) | – |
ILE186 (4.87) | ||||
LYS189 (4.20) | ||||
ARG190 (4.66) | ||||
Thujone | − 5.2 | TRP106 (1.99) | TRP208 (3.82) | – |
ARG105 (5.17) | ||||
ARG128 (4.90) | ||||
Camphene | − 4.8 | – | CYS103 (4.98) | – |
ARG105 (4.88) | ||||
ARG105 (4.11) | ||||
ARG128 (4.36) | ||||
Caryophyllene | − 6.5 | – | ARG105 (5.20) | – |
13-Epimanool | − 6.8 | THR107 (2.06) | – | – |
α-Humulene | − 4.6 | – | PHE41 (4.65) | – |
ARG105 (5.42) | ||||
Borneol | − 5.1 | – | TRP208 (3.74) | – |
ARG105 (4.42) | ||||
TRP208 (5.49) | ||||
Humulene epoxide-II | − 4.7 | LYS186 (2.54) | – | – |
Caryophyllene oxide | − 6.7 | ARG105 (2.45) | ARG105 (4.75) | – |
D-Limonene | − 5.0 | – | CYS103 (5.49) | – |
ARG105 (3.98) | ||||
ARG128 (4.79) | ||||
ARG105 (4.79) | ||||
ARG128 (4.31) | ||||
TRP208 (4.91) | ||||
TRP208 (4.83) | ||||
β-Pinene | − 5.0 | – | CYS103 (4.1) | – |
TRP208 (3.72) | ||||
ARG105 (4.61) | ||||
ARG105 (4.36) | ||||
ARG128 (4.49) | ||||
TRP208 (5.34) | ||||
β-Myrcene | − 4.6 | – | TRP208 (3.77) | – |
Pro76 (5.24) | ||||
CYS103 (3.96) | ||||
CYS103 (3.73) | ||||
ARG128 (4.76) | ||||
PRO76 (4.09) | ||||
CYS103 (4.24) | ||||
ARG105 (4.54) | ||||
ARG128 (4.47) | ||||
TYR30 (5.08) | ||||
TYR30 (5.18) | ||||
Fenchyl acetate | − 5.8 | TRP106 (2.67) | CYS103 (5.15) | – |
THR107 (2.47) | TYR30 (5.42) | |||
1-Terpineol | − 5.4 | – | CYS103 (5.47) | – |
TYR30 (4.81) | ||||
Iso-aromadendrene epoxide | − 7.2 | TRP106(1.82) | CYS103 (4.12) | – |
PRO76 (4.17) | ||||
CYS103 (3.94) | ||||
TYR30 (4.98) | ||||
TYR30 (5.46) | ||||
Humulenol-II | − 7.0 | TRP106 (2.62) | TRP208 (3.57) | – |
HIS104 (3.61) | PRO76 (4.82) | |||
CYS103 (3.94) | ||||
TYR30 (5.08) |
