Table 5.
Comparison of binding affinity of selected designed thieno[3,2-c] pyran analogues, standard drugs and RONS against the COX-2 (PDB ID: 6COX) enzyme.
| Compounds/RONS | Total Score | Amino acids in the binding site within 3.0 Å of ligand (H-bonding residues shown in bold) | Length of H-bond Å | No. of H-Bond |
|---|---|---|---|---|
| 6 | 6.8541 | His-90, Val-349, Leu-352, Ser-353, Tyr-355, Phe-381, Tyr-385, Trp-387, Ala-516, Ile-517, Phe-518, Val-523, Ser-530, Leu-534 | 1.7 | 1 |
| 10 | 6.8841 | His-90, Val-344, Val-349, Leu-352, Ser-353, Tyr-355, Phe-381, Leu-384, Tyr-385, Trp-387, Arg-513, Ala-516, Ile-517, Phe-518, Met-522, Val-523, Gly-526, Ser-530, Leu-534 | 1.9 | 1 |
| Flurbiprofen | 6.1641 | His-90, Gln-192, Val-349, Leu-352, Ser-353, Tyr-355, Arg-513, Ala-516, Ile-517, Phe-518, Val-523, Ala-527, Leu-531 | 1.8 | 1 |
| Celecoxib | 6.3151 | Met-113, Val-116, Trp-348, Val-349, Leu-352, Ser-353, Tyr-355, Leu-359, Tyr-385, Val-523, Gly-526, Ala-527, Ser-530, Leu-531 | — | — |
| NO3 | 3.2150 | Val-349, Leu-531, Ser-530 | 2.62, 2.60, 1.98 | 3 |
| H2O2 | 3.1340 | Tyr-355, Ser-353, His-90 | 2.02, 2.03 | 2 |
| N2O3 | 3.0906 | Arg-120, Ala-527, Val-523, Ser-353, Tyr-355 | 1.98, 2.30 | 2 |
Note: Surflex-Dock scores (total scores) were expressed in - log 10 (Kd) units to represent binding affinities.