Table 2.
Binding affinity and analysis interactions between the selected lead compounds and binding sites of Wnt2
| Compound Name |
binding affinity
(kcal/mol) |
HB-AAs a | NH-AAs b |
|---|---|---|---|
| BS1* | |||
| ZINC40499329 | -9.77 | C206 ,C208, G210,G213 | K207, V211, H209,W221 |
| ZINC71316775 | -8.67 | E205, G213 | K207, C208, G210, W221 |
| ZINC35282053 | -8.48 | V211 | I151, C208, H209, G210, G213, L217, T219 |
| ZINC36221390 | -8.51 | G210, H209 | K207, C208, V211, G213 |
| BS2** | |||
| ZINC66078286 | -10.91 | ___ | H317, , R320, T322, C326 , W330, F328, C332, V334 |
| ZINC73408075 | -11.09 | V318 | R320, T322, C32, F328, W330 |
| ZINC60137214 | -11.53 | R320 | V318, T319, , F328, W330 |
| ZINC06482373 | -11.44 | V318 | R320, T322 , C326, F328, W330 |
aHydrogen bonds forming Amino Acids, Hydrophobic bonds forming Amino Acids, *Binding Site 1, ** Binding Site 2.