TABLE 3.
Ligand interactions with amino acids of the protein active site.
| S/L no | Compound name | Hydrogen bond interaction | Hydrophobic bond interaction |
|---|---|---|---|
| 1. | Vitamin E acetate | — | HIS41 (Pi-Alkyl) |
| HIS41 (Pi-Alkyl) | |||
| TYR 54 (Pi-Alkyl) | |||
| CYS 44 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| Met 165 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| 2. | Juniper camphor | MET 165 | MET 49 (Alkyl) |
| MET 165 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| ASP 147 (Carbon) | |||
| 3. | Ethyl 4-fluoro-1-methyl-1H-imidazole-5-carboxylate | CYS 44 | HIS 41 (Carbon) |
| ASP 187 (Fluorine) | |||
| MET 165 (Pi-Sulfur) | |||
| MET 49 (Alkyl) | |||
| HIS 41 (Pi-Pi-T-Shaped) | |||
| ARG (Amide-Pi-Stacked) | |||
| 4. | Alpha-amyrin | — | HIS 41 (Pi-Alkyl) |
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| CYS 141 (Alkyl) | |||
| CYS 141 (Alkyl) | |||
| CYS 44 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| 5. | 6-Methoxy-2,5,8-trimethyl 2-(4,8,12trimethyltridecyl) 3,4-dihydrochromene | — | CYS 145 (Pi-Alkyl) |
| CYS 145 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| THR 24 (Carbon) | |||
| 6. | Betulinaldehyde | GLN 189 | CYS 145 (Alkyl) |
| MET 165 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| CYS 41 (Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| 7. | Bicyclo[4.3.0]nonane, 1 isopropenyl-4,5-dimethyl-5-phenylsulfonylmethyl | CYS 145 | MET 49 (Alkyl) |
| MET 49 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| CYS 44 (Alkyl) | |||
| CYS 44 (Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| 8. | Glyceryl palmitate | MET 43 (Alkyl) | |
| 9. | Methyl palmitate | SER 46 | MET 165 (Alkyl) |
| 10. | Palmitic acid | SER 46 | MET 165 (Alkyl) |
| HIS 41 (Alkyl) | |||
| THR 145 (Carbon) | |||
| 11. | Stearic acid | GLN 189 | CYS 44 (Alkyl) |
| GLN 192 | MET 49 (Alkyl) | ||
| THR 190 | GLN 189 (Carbon) | ||
| THR 190 | THR 190 (Acceptor-Acceptor) | ||
| 12. | Olean-12-en-3-ol, acetate, (3.beta.)- | THR 26 | MET 165 (Alkyl) |
| MET 165 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Alkyl) | |||
| HIS 41 (Pi-Sigma) | |||
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| THR 25 (Carbon) | |||
| THR 26 (Carbon) | |||
| 13. | Methyl pentadecanoate | — | MET 49 (Alkyl) |
| MET 165 (Alkyl) | |||
| LEU 167 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| CYS 44 (Alkyl) | |||
| CYS 44 (Carbon) | |||
| CYS 44 (Carbon) | |||
| 14. | Tridecanedial | CYS 44 | THR 190 (Acceptor-Acceptor) |
| GLN 192 | |||
| 15. | Methyl n-undecanoate | HIS 41 (Pi-Alkyl) | |
| PRO 168 (Carbon) | |||
| 16. | Vitamin E | — | CYS 44 (Alkyl) |
| MET 49 (Alkyl) | |||
| MET 49 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| MET 165 (Alkyl) | |||
| LEU 167 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| PRO 168 (Alkyl) | |||
| Standard | |||
| 17. | Nelfinavir | HIS 41 | CYS 44 (Pi-Sulfur) |
| GLU 166 | CYS 145 (Pi-Sulfur) | ||
| MET 49 (Pi-Sulfur) | |||
| MET 165 (Amide-Pi-Stacked) | |||
| HIS 41 (Pi-Alkyl) | |||
| GLU 166 (Carbon) | |||
| 18. | Lopinavir | GLN 189 | PRO 168 (Pi-Sigma) |
| GLU 166 | PRO 168 (Alkyl) | ||
| CYS 141 | HIS 41 (Pi-Alkyl) | ||
| THR 26 | HIS 41 (Pi-Alkyl) | ||
| HIS 41 (Pi-Pi-T Shaped) | |||
| GLN 189 (Amide-Pi-Stacked) | |||
| MET 165 (Pi-Sulfur) | |||
| MET 49 (Pi-Sulfur) | |||
| CYS 145 (Pi-Sulfur) | |||