Table 6.
Consensus values calculated from the score energies of the Linalool derivatives under study and their Alzheimer's and Parkinson's disease target enzymes.
Linalool Derivatives | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|
ID | Parkinson’s Disease Targets | Alzheimer’s Disease Targets | ||||||||
α-Sinuclein | Adenosin A2A | COMT | MAO | D1 | D2 | AChE | BACE | GSK3 | TACE | |
L1 Linalool |
0.6982 | 0.5122 | 0.7371 | 0.5515 | 0.5352 | 0.5348 | 0.3884 | 0.6826 | 0.5088 | 0.5223 |
L2 Linalyl |
0.8525 | 0.6915 | 0.9459 | 0.6701 | 0.7950 | 0.6706 | 0.4968 | 0.8919 | 0.6519 | 0.6514 |
L3 8-hydroxylinalyl acetate |
0.8164 | 0.8706 | 0.7698 | 0.6997 | 0.6847 | 0.6711 | 0.4965 | 0.9615 | 0.4677 | 0.6358 |
L4 8-oxolinalyl acetate |
0.8421 | 0.7228 | 0.8037 | 0.7334 | 0.6465 | 0.6804 | 0.4672 | 0.8779 | 0.5782 | 0.6615 |
L5 8-carboxylinalyl acetate |
1 | 0.8108 | 1 | 0.7250 | 0.6873 | 0.6261 | 0.4815 | 0.9456 | 0.3289 | 0.7393 |
L6 8-oxo-dihydrolinalool |
0.7350 | 0.6019 | 0.7679 | 0.6011 | 0.5844 | 0.5740 | 0.4016 | 0.8214 | 0.6054 | 0.5580 |
L7 8-oxo-dihydrolinalool |
0.6384 | 0.5901 | 0.7560 | 0.5857 | 0.5929 | 0.5667 | 0.4282 | 0.7627 | 0.2970 | 0.5540 |
L8 8-oxolinalool |
0.7212 | 0.5947 | 0.6594 | 0.5845 | 0.5707 | 0.5607 | 0.3800 | 0.7277 | 0.5610 | 0.5597 |
L9 8-carboxylinalool |
0.8377 | 0.5146 | 0.9325 | 0.6282 | 0.6559 | 0.5390 | 0.4186 | 0.6873 | 0.3308 | 0.5518 |
L10 Tetrahydrolinalool |
0.6532 | 0.5331 | 0.7345 | 0.5608 | 0.4906 | 0.5363 | 0.3769 | 0.6300 | 0.5164 | 0.5162 |
Positive Control | 0.8199 | 0.5 | 0.8206 | 0.5356 | 0.6564 | 0.6586 | 0.6660 | - | - | - |
PDB Ligand | - | 0.9386 | 0.9268 | 0.5 | 0.7246 | 1 | 1 | 0.9684 | 1 | 1 |
Note: The molecule with the highest probability is in bold. Compounds with a higher probability than the ligand are in yellow.