Table 2 The predicted binding energy of 6l and 6m derivatives with the desired enzyme.
Compound | Moiety | Residue | Type of interaction | Distance (Å) |
|---|---|---|---|---|
6l | Quinolinone | Phe310 | Aliphatic interaction | 3.45 |
Quinolinone | Tyr313 | Aliphatic interaction | 3.32 | |
Quinolinone | Arg312 | Salt bridge | 4.33 | |
Quinolinone | Ash408 | H-bound | 2.53 | |
C=O | Ash408 | H-bound | 1.83 | |
OH | Asp349 | H-bound | 1.83 | |
OH | Ash439 | H-bound | 2.07 | |
6m | Quinolinone | Hie239 | Pi-cation | 3.37 |
Quinolinone | Lys155 | H-bound | 1.92 | |
OH | Ash408 | H-bound | 2.56 | |
Benzylidene | Ash408 | Aliphatic interaction | 3.15 | |
NO2 | Asp349 | Salt bridge | 3.83 | |
NO2 | Arg439 | Salt bridge | 2.43 |
