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. 2023 Apr 18;13:6304. doi: 10.1038/s41598-023-32889-7

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