Table 6.
Docking score and H-bond interaction of ligands with COX2 protein (3LN1).
| Ligand | G score | Number of H-bonds |
Distance (Å) |
Protein atom | Ligand atom |
|---|---|---|---|---|---|
| Diclofenac | −3.4 | 3 | 2.151 2.121 1.802 |
LYS543: (H) HZ3 LYS543: (H) HZ2 THR547: (H) HG1 |
(O) O3 O (O) O3 |
|
| |||||
| Indomethacin | −3.2 | 2 | 2.041 1.767 |
ARG297: (H) H LYS543: (H) HZ2 |
O (O) O4 |
|
| |||||
| Aspirin | −2.8 | 3 | 2.112 2.140 2.049 |
LYS 543: (H) HZ3 THR547: (H) HG1 ARG297: (H) H21 |
(O) O20 (O) O20 (O) O3 |
|
| |||||
| Paracetamol | −2.4 | 3 | 2.383 2.264 2.014 |
GLU539: (O) OE2 TRP531: (H) HE1 GLU539: (O) OE1 |
H O H |
|
| |||||
| Morphine | −1.0 | 5 | 2.471 2.249 2.025 1.989 1.974 |
ARG297: (H) HE ASN556: (O) OD1 ARG297: (H) HH21 ARG297: (H) HH21 ARG297: (H) HH22 |
(O) O2 (H) H38 (O) O21 (O) O2 (O) O3 |
|
| |||||
| 2-[(3-Methylbutoxy)carbonyl] benzoic acid | −2.9 | 3 | 2.115 2.065 1.774 |
HID228: (H) HD1 LYS 543: (H) HZ1 LYS 543: (H) HZ1 |
(O) O8 (O) OS2 (O) O13 |
|
| |||||
| 1-(2-Hydroxyphenyl)-4-methylpentan-1-one | −2.4 | 2 | 2.085 1.726 |
TRP531: (H) HE1 ASP348: (O) OD1 |
(O) O7 H |
|
| |||||
| 3-Methylbutyl benzoate | −2.1 | 1 | 1.898 | THR547: (H) HG1 | O |
|
| |||||
| 4-Methylpentyl benzoate | −2.1 | 2 | 2.139 2.033 |
LYS543: (H) HZ2 THR547: (H) HG1 |
(O) O35 O |
|
| |||||
| 2-(5-Methylhexyl) benzoic acid | −1.3 | 1 | 2.156 | TRP531: (H) HE1 | O |
|
| |||||
| 3-(Iminomethyl)-2,4-dimethylphenol | −0.4 | 1 | 2.171 | ASN546: (H) HD21 | O |
Glide score, number of H-bond interactions, distance of H-bond interaction, and involved protein atom and ligand atom in interaction of isolated and standard drugs with COX2 protein obtained from docking studies.