Table 3 Free binding energies (∆G) of the major identified compounds in Polyalthia suberosa leaf essential oil within the active sites of human acetylcholinesterase using molecular docking and expressed in Kcal/mol. Positive values indicate unfavorable interaction
Compound name | C-Docker Energy ∆G (Kcal/mol) | |
|---|---|---|
1 | Palmitic acid | -52.6742 |
2 | Donepezil (4EY7, co-crystallized inhibitor | -28.9953 |
3 | Phytol | -23.4315 |
4 | p-Cymene | -21.6335 |
5 | Caryophyllene oxide | -5.84702 |
6 | β-Pinene | -0.384704 |
7 | α-Copaene | 1.72951 |
8 | α-Pinene | 1.93741 |
9 | α-Terpineol | 4.63067 |
10 | Linalool | 4.74992 |
11 | Germacrene D | 7.36147 |
12 | Myrcene | 9.10231 |
13 | E-β-Caryophyllene | 9.58014 |
14 | Viridiflorol | 12.5957 |
15 | 2-Carene | 13.0745 |
16 | Elemol | 14.3889 |
17 | D-limonene | 16.8749 |
18 | β-Elemene | 18.5104 |
19 | Bicyclogermacrene | 21.889 |
20 | γ-Terpinene | 22.0405 |
21 | α-Farnesene | 27.5747 |
22 | Terpinolene | 32.4463 |
23 | Camphene | 43.5986 |
24 | α-Humulene | 49.2467 |
25 | γ-Sitosterol | 68.1062 |
26 | Squalene | 90.07 |
27 | 24-Noroleana-3,12-diene | 161.718 |