Table 2.
Molecular Docking results of top 10 compounds.
| SL. No | Compound name | Docking Score Kcal/mol | Binding Interaction |
|---|---|---|---|
| 1 | Dutasteride | -10.8 | HIS94 |
| 2 | Letrozole | -10.7 | TRP86, TRP286, PHE338 |
| 3 | Testosterone propionate | -10.2 | HIS94, HIE64, GLN67, TRP5 |
| 4 | Fulvic acid | -9.9 | HIS84 |
| 5 | Naringenin | -9.8 | HIE64, HIS94, THR200 |
| 6 | Flufenamic acid | -9.6 | HIS94, THR200 |
| 7 | Desoximentasone | -9.5 | TYR77, PHE347 |
| 8 | Clopidogrel | -9.1 | TYR72, ASP74, TYR341 |
| 9 | Resveratrol | -9.4 | TYR77, VAL340 |
| 10 | Fenofibric acid | -9.1 | TYR72, TYR77, SER347, PHE346 |
| 11 | Co-crystalized Ligand (Donepezil) | -10.2 | TRP286, TRP86, PHE295 |