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. 2020 Sep 25;5(39):25228–25239. doi: 10.1021/acsomega.0c03386

Table 5. Docking Analysis of Celecoxib and Significantly Active Compounds 5j, 5k, and 5l.

compound code Glide score (kcal/mol)
5j –9.80
5k –7.80
5l –7.10
code (PDB-3LN1) H-bond aromatic bond π–π interactions Glide score (kcal/mol) Glide energy (kcal/mol)
co-crystal ligand (Celecoxib) GLN-178 HIS-75   –12.40 –62.50
  SER-339 TYR-341      
  ARG-499        
  PHE-504        
5j   SER-516   –9.80 –46.80