Table 2. Binding Interaction of Trans-Chalcone and the Cocrystallized Ligand with Different Target Proteins Determined through Docking Analysis.
H-bond interactions |
|||||||
---|---|---|---|---|---|---|---|
target protein | phytochemical/ligand | binding energy (kJ/mol) | score (%) | distance (°A) | residue amino acid | arene–arene interactions | arene–cation interactions |
TNF-α | trans-chalcone | –8.774 | 25 | 2.52 | Gly 121 | Tyr 59 | |
cocrystallized ligand | –13.410 | 92 | 1.78 | Tyr 119 | Tyr 119 | ||
IL-17 | trans-chalcone | –9.505 | 79 | 2.29 | Leu 97 | ||
cocrystallized ligand | –10.825 | 31 | 1.23 | Leu 97 | |||
COX-2 | trans-chalcone | –9.071 | 52 | 2.64 | Tyr 355 | ||
cocrystallized ligand | –12.171 | 71 | 1.79 | Ser 530 | |||
91 | 2.07 | Ser 353 | |||||
iNOS | trans-chalcone | –8.718 | 11 | 3.15 | Ala 351 | ||
73 | 2.4 | Tyr 347 | |||||
cocrystallized ligand | –11.819 | 31 | 1.83 | Trp 372 | |||
13 | 2.23 | Tyr 347 | |||||
14 | 2.67 | Gly 371 |