Table 2 In silico molecular docking of major phytochemicals of Myrtus communis L. against BChE (PDB code 1P0I)
Protein–Ligand-code | Binding Affinity (Kcal/mol) | RMSD/UB | RMSD/LB |
|---|---|---|---|
(A)esculin-3860441 Z | -8.8 | 7.007 | 3.81 |
alpha-Bulnesene-85598968 Z | -7.4 | 2.641 | 1.306 |
alpha-Cadinol-171679 Z | -7.3 | 5.44 | 2.671 |
Estragole- 8815 P | -5.9 | 5.173 | 1.88 |
Benzyl valerate- 2,515,963 Z | -6.3 | 6.914 | 5.213 |
beta-Bourbonene-59778978 Z | -7.4 | 4.475 | 1.306 |
beta-Chamigrene-968468 Z | -7.5 | 4.825 | 1.754 |
(Z)-gamma-Bisabolene-2582084 | -6.9 | 3.494 | 1.744 |
Carvacrol-967563 Z | -6.1 | 4.465 | 1.805 |
Ellagic acid-86860227 Z | -9.4 | 4.012 | 1.331 |
Humulene epoxide II-9213617 Z | -7.5 | 21.435 | 20.226 |
Isobornyl acetate-388662 Z | -6.3 | 4.083 | 1.91 |
Juniper camphor-5318734 Z | -7.8 | 4.495 | 1.579 |
Linalyl anthranilate-1697404 Z | -7.6 | 1.723 | 1.177 |
Myrtenyl acetate-1850908 Z | -6.3 | 5.278 | 2.707 |
Myrtucommulone A- 44,587,062 P | -8.8 | 9.388 | 4.365 |
Myrtucommulone B- 9,888,014 P | -7.4 | 22.965 | 20.514 |
Patuletin-06483403 Z | -7.9 | 7.575 | 1.788 |
p-Cymen-8-ol- 14,529 P | -6.6 | 1.438 | 0.013 |
p-Cymol- 968,246 Z | -6.1 | 4.528 | 0.919 |
Semimyrtucommulone-14695529 Z | -9.3 | 3.496 | 1.203 |
Spathulenol- 87,493,019 Z | -7.5 | 3.691 | 1.721 |
Terpinolene- 11,463 P | -6.1 | 4.439 | 0.934 |
Eserine | -7.5 | 3.602 | 4.474 |