Table 3.
The outcomes of molecular docking investigations involving Resveratrol and positive controls (P–C) with various proteins to evaluate their potential in anti-Alzheimer’s disease, anti-oxidant, anti-bacterial, anti-cancer, and anti-inflammatory activities.
| Activity | Protein | Compound/drug | Docking score | RMSD | No. of hydrogen bond/s |
|---|---|---|---|---|---|
| Anti-cancer |
Caspase 3 6CKZ |
Resveratrol | − 16.7715 | 1.5104 | 2 |
| Doxorubicin (P–C) | − 8.8226 | 3.5228 | 2 | ||
|
Caspase 9 2AR9 |
Resveratrol | − 9.0870 | 1.2976 | 2 | |
| Doxorubicin (P–C) | − 14.2174 | 1.4186 | 7 | ||
|
Cytochrome-c 3zcf |
Resveratrol | − 10.6409 | 0.8256 | 1 | |
| Doxorubicin (P–C) | − 7.5731 | 2.0056 | 3 | ||
|
Folate receptors 4LRH |
Resveratrol | − 10.8684 | 1.8123 | 3 | |
| Doxorubicin (P–C) | − 11.9663 | 3.0038 | 2 | ||
| Anti inflammatory |
COX-1 6y3c |
Resveratrol | − 8.9569 | 0.9365 | 4 |
| Ibuprofin (P–C) | − 7.729646 | 1.584653 | 1 | ||
|
COX-2 1CX2 |
Resveratrol | − 10.39164 | 2.550156 | 2 | |
| Ibuprofn (P–C) | − 10.02839 | 1.839417 | 1 | ||
|
LOX5 1LOX |
Resveratrol | − 12.1118 | 0.8684 | 5 | |
| nordihydroguaiaretic acid (P–C) | − 12.0765 | 2.1353 | 3 | ||
|
Spla2 1DCY |
Resveratrol | − 10.43802 | 1.031119 | 1 | |
| Diheptanoyl thio-PC (P–C) | − 11.61481 | 2.263655 | 2 | ||
| Anti oxidant |
Myeloperoxidase enzymatic protein 1DNU |
Resveratrol | − 9.959191 | 1.871706 | 6 |
| Ascorbic acid (P–C) | − 10.5597 | 1.566998 | 12 | ||
| Anti-bacteria |
Thymidylate kinase 4GQQ |
Resveratrol | − 10.7747 | 2.2617 | 4 |
| Oxacillin (P–C) | − 12.4463 | 1.6937 | 2 |
The docking score reflects the binding energy, while the number of hydrogen bonds indicates the hydrogen bonds formed in the docked complex between the ligand and protein.