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. 2024 May 12;9(20):22123–22135. doi: 10.1021/acsomega.4c00368

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