Table 1.
Various Interactions formed by inhibitors after MD simulations.
| S. No. | Ligand | Hydrogen | Hydrophobic |
Others (pi-sulfur, amide-pi stacked/halogen) | |||
|---|---|---|---|---|---|---|---|
| Pi-Sigma | Alkyl | Pi-Alkyl | Pi-Pi | ||||
| 1 | Aspirin | Trp373 | - | - | Leu338 | Phe504 | Met508 |
| Ser516 | Val509 | Val509 | |||||
| 2 | Diclofenac | Arg499 | Ser339 | Val335 | Leu338 | - | His75 |
| Phe504 | Val509 | Leu345 | |||||
| Ser339 | Leu517 | ||||||
| 3 | Etodolac | Tyr371 | Leu338 | Ala513 | Trp373 | - | - |
| Ser516 | Phe504 | Val335 | Leu338 | ||||
| Met508 | Val509 | ||||||
| 4 | Indomethacin | Ser339 | Val509 | Ala513 | Trp373 | Tyr371 | - |
| Ser516 | Met508 | Phe504 | Phe504 | ||||
| Ala502 | |||||||
| Val509 | |||||||
| Leu338 | |||||||
| 5 | RS57067000 | Ser339 | Val509 | Val102 | Tyr371 | His75 | - |
| Tyr371 | Leu517 | Trp373 | Trp373 | ||||
| Ser516 | Val335 | Phe504 | |||||
| Ala513 | |||||||
| Leu517 | |||||||
| Val509 | |||||||
| Ala502 | |||||||
| 6 | Nimesulide | Phe504 | - | - | Val509 | Phe504 | Phe504 |
| Tyr341 | Ala513 | Tyr341 | Gly512 | ||||
| Leu338 | Ala513 | ||||||
| 7 | Ketoprofen | Tyr371 | - | Val509 | Tyr341 | - | Met508 |
| Ser516 | Phe504 | Val509 | |||||
| Val335 | |||||||
| Ala513 | |||||||
| Leu517 | |||||||
| 8 | L-745, 337 | Ile503 | Val509 | - | Leu338 | Tyr371 | - |
| Phe504 | Phe504 | ||||||
| Ser339 | |||||||
| 9 | Lumiracoxib | Ser339 | - | Ala513 | Val509 | Phe504 | Gly512 |
| Gln336 | Val335 | Ala513 | Met508 | ||||
| Leu338 | |||||||
| Val509 | |||||||
| Val102 | |||||||
| 10 | Licofelone | Val330 | Val335 | Val335 | Tyr334 | - | - |
| Ala513 | Tyr371 | ||||||
| Leu338 | Arg106 | ||||||
| Met99 | Ala513 | ||||||
| Val102 | Ile331 | ||||||
| Leu103 | Val335 | ||||||
| Leu345 | Leu345 | ||||||
| Leu517 | |||||||
| 11 | Flufenamic Acid | - | Ser339 | Leu338 | Trp373 | - | Met508 |
| Val509 | Phe504 | ||||||
| Ala502 | |||||||
| Val335 | |||||||
| Leu338 | |||||||
| 12 | Flurbiprofen | Gly505 | - | Ala502 | Phe504 | - | Leu338 |
| Val335 | Ser339 | ||||||
| Ala513 | Arg106 | ||||||
| Val509 | |||||||
| 13 | Suprofen | His337 | Val509 | Val509 | His75 | Phe504 | - |
| Leu338 | Tyr341 | ||||||
| Phe504 | |||||||
| Leu338 | |||||||
| Ala513 | |||||||
| Met508 | |||||||
| 14 | Mefenamic Acid | Leu338 | - | Leu345 | Tyr341 | Phe504 | Met521 |
| Val509 | Val335 | ||||||
| Ala513 | |||||||
| Val509 | |||||||
| 15 | Niflumic Acid | Ser516 | - | Leu370 | Phe367 | Phe504 | Leu370 |
| Val335 | Trp373 | Gly512 | |||||
| Leu338 | Met508 | ||||||
| Val509 | Val509 | ||||||
| Ala513 | |||||||
| 16 | Zomepirac | Phe504 | Ser339 | Ala513 | Tyr341 | - | Met508 |
| Gly505 | Val509 | Trp373 | |||||
| Met508 | Val509 | ||||||
| 17 | Flosulide | Tyr371 | - | - | Val509 | Tyr371 | Leu370 |
| Ser516 | Ala513 | Phe504 | Met508 | ||||
| Leu338 | |||||||
| 18 | Bromfenac | Ser339 | Val509 | - | Leu338 | Phe504 | Gly512 |
| Ile503 | Ala513 | Ala513 | |||||
| Phe504 | Met508 | ||||||
| Leu338 | |||||||
| 19 | Gln178 | Ala513 | Tyr371 | ||||
| celecoxib | Leu338 | Ser339 | Leu370 | Phe504 | Tyr371 | Gly512 | |
| Ser339 | Val509 | Leu338 | Ala513 | ||||
| Phe504 | Ala513 | His75 | |||||
| 20 | celecoxib-analog | Arg499 | Ser339 | Val335 | - | His75 | |
| Phe504 | Val509 | Leu345 | Leu338 | ||||
| Ser339 | Leu517 | ||||||
| 21 | Phe504 | - | Met508 | Tyr371 | Phe504 | Arg106 | |
| SC-558 | Gln178 | Phe504 | |||||
| Arg499 | Val509 | ||||||
| Ile503 | |||||||
| 22 | Arg499 | - | Ala513 | - | Met508 | ||
| polmacoxib | Phe504 | Val335 | Val509 | ||||
| Ser516 | Leu517 | ||||||
| Ser339 | |||||||
| Ile503 | |||||||
| 23 | Gln178 | Ala513 | Ala513 | Val335 | Phe504 | His75 | |
| valdecoxib | Phe504 | Val335 | Val509 | Tyr371 | Gly512 | ||
| Ser516 | Ala513 | ||||||
| Ser339 | |||||||
| 24 | Ile503 | - | - | Leu338 | - | - | |
| rofecoxib | Phe504 | Val509 | |||||
| Ser516 | |||||||
| 25 | Ile503 | Val509 | - | - | Ala513 | ||
| SC-58125 | Phe504 | Leu338 | |||||
| Leu517 | |||||||
| 26 | Ile503 | Ala513 | Ala513 | Leu338 | |||
| DuP-697 | Phe504 | Val335 | Val509 | - | - | ||
| Leu517 | Val335 | ||||||
| Ala513 | |||||||