Table 1 In silico molecular docking of major phytochemicals of Myrtus communis L. against AChE (PDB code 1EVE)
Ligand-code | Binding affinity (Kcal/mol) | RMSD/UB | RMSD/LB |
|---|---|---|---|
(A)esculin-3860441 Z | -9.2 | 2.459 | 1.819 |
alpha-Bulnesene-85598968 Z | -8.8 | 4.933 | 1.298 |
alpha-Cadinol-171679 Z | -8.4 | 4.293 | 2.162 |
Estragole- 8815 P | -6.9 | 1.527 | 0.444 |
Benzyl valerate- 2,515,963 Z | -7.3 | 1.970 | 1.203 |
beta-Bourbonene-59778978 Z | -8.7 | 6.355 | 3.188 |
beta-Chamigrene-968468 Z | -8.9 | 4.542 | 1.309 |
(Z)-gamma-Bisabolene-2582084 | -8.6 | 1.741 | 0.807 |
Carvacrol-967563 Z | -7.1 | 4.507 | 1.182 |
Ellagic acid-86860227 Z | -9.9 | 4.797 | 1.043 |
Humulene epoxide II-9213617 Z | -8.6 | 3.493 | 2.046 |
Isobornyl acetate-388662 Z | -7.4 | 3.695 | 2.274 |
Juniper camphor-5318734 Z | -8.7 | 7.625 | 5.874 |
Linalyl anthranilate-1697404 Z | -8.1 | 2.992 | 1.676 |
Myrtenyl acetate-1850908 Z | -7.3 | 3.736 | 2.697 |
Myrtucommulone A- 44,587,062 P | -7.6 | 6.654 | 1.926 |
Myrtucommulone B- 9,888,014 P | -7.7 | 3.061 | 1.989 |
Patuletin-06483403 Z | -9.0 | 7.818 | 1.843 |
p-Cymen-8-ol- 14,529 P | -7.4 | 1.438 | 0.040 |
p-Cymol- 968,246 Z | -7.3 | 4.366 | 0.916 |
Semimyrtucommulone-14695529 Z | -7.0 | 3.936 | 2.063 |
Spathulenol- 87,493,019 Z | -8.2 | 3.662 | 1.418 |
Terpinolene- 11,463 P | -7.3 | 4.324 | 1.158 |
Eserine | -6.4 | 3.333 | 5.687 |