Table 2. Docking results of bioactive molecules of pineapple’s metabolites on selected immunomodulatory receptors.
|
Receptor |
Compound’s PubChem ID |
Compound’s Name |
Glide emodel |
XP GScore |
|
NF-kB |
440667 |
Dehydroascorbic acid |
-22.281 |
-4.757 |
|
PDB ID: 1A3Q |
89377 |
9,10-Dihydroxystearic acid |
-28.633 |
-3.909 |
|
|
44263865 |
CMB |
-43.436 |
-2.586 |
|
|
445638 |
Palmitoleic acid |
-22.999 |
-1.629 |
|
|
1549778 |
Geranylacetone |
-22.292 |
-0.247 |
|
|
445639 |
Oleic acid |
-23.624 |
2.135 |
|
|
|
|||
|
TLR2 |
44263865 |
CMB |
-57.656 |
-9.832 |
|
PDB ID: 6NIG |
89377 |
9,10-Dihydroxystearic acid |
-30.603 |
-7.207 |
|
|
440667 |
Dehydroascorbic acid |
-25.145 |
-7.042 |
|
|
1549778 |
Geranylacetone |
-26.369 |
-4.056 |
|
|
445639 |
Oleic acid |
-24.445 |
-2.713 |
|
|
445638 |
Palmitoleic acid |
-25.233 |
-2.334 |
|
|
|
|
|
|
|
NLRP3 |
89377 |
9,10-Dihydroxystearic acid |
-45.236 |
-10.671 |
|
PDB ID: 6NPY |
445639 |
Oleic acid |
-41.071 |
-7.791 |
|
|
440667 |
Dehydroascorbic acid |
-33.240 |
-6.997 |
|
|
1549778 |
Geranylacetone |
-28.780 |
-6.240 |
|
|
440667 |
Dehydroascorbic acid |
-35.970 |
-7.908 |
|
|
445638 |
Palmitoleic acid |
-45.850 |
-5.663 |
|
|
|
|||
|
TNF-α |
440667 |
Dehydroascorbic acid |
-21.852 |
-3.820 |
|
PDB ID: 7JRA |
1549778 |
Geranylacetone |
-18.471 |
-3.078 |
|
|
89377 |
9,10-Dihydroxystearic acid |
-23.840 |
-1.591 |
|
|
440667 |
Dehydroascorbic acid |
-19.123 |
-3.638 |
|
|
445639 |
Oleic acid |
-20.522 |
1.724 |
|
|
445638 |
Palmitoleic acid |
-24.073 |
3.977 |