Table 5d.
Interaction with amino acid residue with selected 3 ligand with 6NTW.
| 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 | ||||
| 14 | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran | −5.4 | Arg 530 | His 509 | Leu 493,His 509(2), Trp 425 (3), Cys 528(2), Leu 431, Pro 428 | |||||
| 32 | Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.beta.,5.alpha.)- | −5.3 | Arg 530, Ser 526 | Ser 525 | Trp 425 (2), Leu 493, His 509(3) | |||||
| 8 | 1-Eicosanol | −4.7 | Thr 578, Arg 590 | Trp 347(2), Val 350 (2), Val 358(3), Pro 599 (2) | ||||||