Table 5e.
Interaction with amino acid residue with selected 3 ligands with 4C13.
| 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 | −7.4 | Gly 113, Lys 114 | His 205, Asn 112 | His 353, Arg 335, Tyr 351, His 205 | Lys 114 | ||||
| 31 | Geranyl Acetate | −7.1 | Lys 114, Gly 113, Thr 115 | Asn 112 | His 353, Ala 352, Phe 300, Leu 336, Leu 361 | |||||
| 35 | Tetraconazole | −6.5 | Thr 137, Lys 114 | His 353 | His 353 | Lys114 | His 353 | |||