Table 4 Binding interaction analysis of the active compounds in COX-2 active site
Compound | Hydrogen bond interaction amino acids | Hydrophobic interaction amino acids | Polar interaction amino acids |
|---|---|---|---|
Celecoxib | Three hydrogen bonds between sulphonamide group with Leu352, Ser353 and Phe518 | Val349, Leu352, Tyr355, Leu359, Phe381, Leu384, Tyr385, Trp387, Ala516, Ile517, Phe518, Met522, Val523, Ala527, Leu531 | His90, Gln192, Ser353, Arg513, Gly526, Ser530; π-cation interaction between the pyrazole and Arg120 |
NPC6 | – | Val89, Leu93, Val116, Val349, Leu352, Tyr355, Leu359, Phe381, Leu384, Tyr385, Trp387, Phe518, Met522, Val523, Leu531, Ala527; ring B formed π–π interaction with Tyr355 | Arg120, Ser353, Gly526, Ser530 |
NPC7 | One hydrogen bond formed between 7- hydroxyl group of chromanone with Ser530 | Leu93, Val116, Val349, Tyr355, Leu384, Trp387, Phe518, Met522, Val523, Ala527, Leu531; ring B formed π–π interaction with Tyr355 | Arg120, Ser353, Gly526, Ser530 |