Table 4.
The comparative docking results of putative salicylic analogue along with other salicylates compounds against AKR1C1 binding pocket.
| S.No | Compound name | Structure | Binding energy (Kcal/mol) | Receptor-interaction residues |
|---|---|---|---|---|
| 1 | Anthraquinone-2- carboxylic acid |  |
-11.1192 | Asp50, Lys84,Tyr55 |
| 2 | 3,5-dinitro-4- hydroxyphenyl acetic acid |  |
-12.5280 | Tyr24, Asp50 |
| 3 | 3,5-diiodosalicylic acid |  |
-10.8759 | Asp50, Lys84, His117, Tyr55 |
| 4 | 4-benzoylpyridine |  |
-8.1918 | His117,Tyr55 |
| 5 | 3,5-dinitro-P-toluic acid |  |
-10.7199 | Tyr24, Asp50 |
| 6 | 3-phenyl-4,5- isoxazoledione-4-oxime |  |
-9.1001 | Asp50,Lys84 |
| 7 | N-benzyl-2,2,2- trifluoroacetamide |  |
-9.4832 | His222 |
| 8 | putative salicylic analogue compound (identified in this study) |  |
-12.0593 | Tyr55, Asp50, His117 |