Table 5a.
Interaction with amino acid residue with selected 3 ligand with 4URN.
| Comp No | Compound Name | Docking Score (kcal/mole) | Interactions by H-Bond |
Hydrophobic Bonds |
Electrostatic |
fluorine | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Conventional | Carbon–Hydrogen | Pi–Alkyl/Alkyl | Pi–Pi/Pi–Sigma/Amide–Pi | Pi–Sulfur | Pi-Anion | Pi-cation | ||||
| 28 | Diethofencarb | −5.9 | Glu 53, Thr 168, Pro 82 | Pro 82 (2), Ile 96, Val 170, Met 81 | Met 81 | |||||
| 31 | Geranyl Acetate | −5.3 | Arg 79, Gly 80 | Gly 78 | Ile 96, Pro 82, Met 81 | |||||
| 14 | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran | −5.6 | Asn 49, Thr 168 | Pro 82, Met 81 (4), Val 170 | ||||||