Table 2.
Docking score and molecular docking results of particular ligands.
| PubChem IDs | Ligands | S-Score | Residues Interacting with H-Bonding | Covalent Bonds (Pi Alkyls and Sigma Alkayls) | Van der Waals Interactions |
|---|---|---|---|---|---|
| 629-59-4 | Tetradecane | −4.7 | Lys38, Leu15, Phe117, Ile114, Ala113 | ||
| 66-25-1 | Hexanal | −5.6 | Ile81, Ile41, Ala116 | Gln43, Ile114,Glu110, Phe117,Ala113,Met53,Tyr77 | |
| 124-13-0 | Octanal | −4.8 | Ile114, Phe117,Ala113, | Tyr77,Ala116,Ile81,Ile41, Met53, Gln43, Glu110 | |
| 112-31-2 | Decanal | −5.4 | Lys38, Tyr77, Lys 80 | Ile41, Phe117,Ala113 | |
| 502-61-4 | α-farnesene | −5.7 | Met12,Lys80,Leu15,Leu11,Tyr77, Lys38,Ile41,Ala113, Phe117 | Mer53, Ala116, Thr42 | |
| 544-76-3 | Hexadecane | −3.9 | Phe16, Tyr39, Ile35 | ||
| 104-76-7 | 2-ethyl-1-hexanal | −4.6 | Thr42 | Ile81,Ile41,Ala116 |