Table 5.
Docking score and H-bond interaction of ligands with COX1 protein (1EQH).
| Ligand | G score | Number of H-bonds |
Distance (Å) |
Protein atom | Ligand atom |
|---|---|---|---|---|---|
| Indomethacin | −6.67 | 3 | 2.230 2.271 1.986 |
ARG 374: (H) HH22 ARG 374: (H) HH21 ARG 374: (H) HE |
O O O |
|
| |||||
| Aspirin | −5.65 | 5 | 2.066 2.043 2.199 1.857 1.781 |
ARG 374: (H) HH22 ASN 375: (H) H ARG 374: (H) HE ARG 374: (H) HH12 ARG 374: (H) HH21 |
O O O O O |
|
| |||||
| Diclofenac | −3.77 | 3 | 2.238 2.017 1.824 |
ARG 374: (H) HH22 ASN 375: (H) H ARG 374: (H) HH22 |
O O O |
|
| |||||
| Paracetamol | −3.41 | 2 | 2.139 1.936 |
ARG 374: (H) HH21 GLY225: (O) O |
O H |
|
| |||||
| Morphine | −3.36 | 1 | 1.984 | ARG 374: (H) HH22 | O |
|
| |||||
| 1-(2-Hydroxyphenyl)-4-methylpentan-1-one | −5.28 | 2 | 1.964 1.734 |
ASN 375: (H) H ASN 375: (O) O |
O H |
|
| |||||
| 2-[(3-Methylbutoxy)carbonyl] benzoic acid | −4.4 | 3 | 2.106 1.896 1.979 |
ARG 374: (H) HH21 ARG 374: (H) HH12 ASN 375: (H) H |
O O O |
|
| |||||
| 2-(5-Methylhexyl) benzoic acid | −3.43 | 1 | 2.044 | ASN 375: (H) H | O |
|
| |||||
| 3-(Iminomethyl)-2,4-dimethylphenol | −3.23 | 2 | 2.226 1.700 |
ASN 375: (H) H ASN 375: (O) O |
O 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 COX1 protein obtained from docking studies.