Table 1. Docking results of all the 5 sterols against COX-1 and -2 receptors.
Receptor with PDB IDs | Ligand | Binding affinity (kcal/mol) | RMSD(Å) | No. of H-bonds | Amino acid residues forming H-bonds |
---|---|---|---|---|---|
COX-1 (3N8Z) | Comp. 1 | -7.64 | 1.28 | 3 | ASP-135, ASP-158 |
Comp. 2 | -6.36 | 1.43 | 1 | GLU-326 | |
Comp. 3 | -7.79 | 1.09 | 1 | ASP-158 | |
Comp. 4 | -7.85 | 1.08 | 0 | None | |
Comp. 5 | -6.44 | 1.69 | 1 | LEU-115 | |
COX-2 (5F1A) | Comp. 1 | -8.49 | 0.88 | 2 | GLY-225, TYR-373 |
Comp. 2 | -8.33 | 1.82 | 2 | ASN-375 | |
Comp. 3 | -8.72 | 1.06 | 1 | GLY-225 | |
Comp. 4 | -9.02 | 1.43 | 1 | GLY-225 | |
Comp. 5 | -6.97 | 1.83 | 2 | ARG-120, GLU-524 |