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 |