Table 3: Energy values of the ligands.
|
Ligands |
Binding Energy |
Ligand Efficiency |
Inhib Constant (µM) |
Intermol Energy |
Vdw HB desolv Energy |
Electrostatic Energy |
Torsional Energy |
Unbound Energy |
|
Huperzine
A |
-8.69 |
-0.48 |
427.57 |
-8.99 |
-7.59 |
-1.4 |
0.3 |
0.0 |
|
Galantamine |
-8.42 |
-0.4 |
678.11 |
-9.01 |
-8.15 |
-0.87 |
0.6 |
0.0 |
|
norharmane |
-6.62 |
-0.51 |
14.03 |
-6.62 |
-6.59 |
-0.03 |
0.0 |
0.0 |
|
Tryptoline |
-6.45 |
-0.5 |
18.83 |
-6.45 |
-6.37 |
-0.07 |
0.0 |
0.0 |
|
Pinoline |
-6.61 |
-0.44 |
14.33 |
-6.91 |
-6.74 |
-0.16 |
0.3 |
0.0 |
|
Harmane |
-6.99 |
-0.5 |
7.56 |
-6.99 |
-6.95 |
-0.04 |
0.0 |
0.0 |
|
Harmine |
-7.17 |
-0.45 |
5.59 |
-7.46 |
-7.52 |
0.05 |
0.3 |
0.0 |
|
Harmaline |
-6.79 |
-0.42 |
10.6 |
-7.09 |
-7.05 |
-0.04 |
0.3 |
0.0 |
|
Tetrahydroharmine |
-6.91 |
-0.43 |
8.6 |
-7.21 |
-7.15 |
-0.05 |
0.3 |
0.0 |