Table 1 E-value (kcal/mol) and post-docking analysis of best pose of (2E,5E)-2-(4-methoxybenzylidene)-5-(4-nitrobenzylidene) cyclopentanone (AK-1a), (1E,4E)-4-(4-nitrobenzylidene)-1-(4-nitrophenyl) oct-1-en-3-one (AK-2a) and standard drugs with cyclooxygenase-1 (COX-1), cyclooxygenase-2 (COX-2), mu receptor, kappa receptor, delta receptor, human capcaisin receptor (HCR) and purinoceptor-3 (P2X3)
Target proteins | PDB-IDs | AK-1a | AK-2a | Standard drugs | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
E-value (kcal/mol) | No. of H-bond | Binding residues | E-value (kcal/mol) | No. of H-bond | Binding residues | Standard | E-value (kcal/mol) | No. of H-bond | Binding residues | ||
COX 1 | 3N8X | − 10.2 | 03 | GLN-A:44 CYS-A:47 ARG-A:469 | − 9.6 | 02 | TYR-A:130 ARG-A:469 | Aspirin | − 6.1 | 04 | SER-A:126(2) GLN-A:372 GLU-B:543 |
COX 2 | 1PXX | − 9.7 | 03 | TRP-A:323 GLN-A:327 SER-B:1049 | − 9.6 | 05 | GLN-C:2543 ARG-D:3044 TYR-D:3130(2) ALA-D:3156 | Aspirin | − 7.6 | 03 | THR-B:1206 HIS-B:1207 TRP-B:1387 |
Mu receptor | 5C1M | − 8.7 | 02 | ASN-A:127 HIS-A:297 | -8.8 | 03 | TYR-A:75 ASN-A:127 HIS-A:297 | Morphine | − 8.5 | 02 | HIS-A:297 ASP-A:147 |
Kappa receptor | 4DJH | − 8.3 | 02 | THR-A:63 TYR-B:313 | − 8.4 | 03 | THR-B:63(2) SER-B:116 | Morphine | − 8.0 | 00 | 00 |
Delta receptor | 4EJ4 | − 8.2 | 03 | VAL-A:75 LYS-A:166 ASN-A:169 | − 8.0 | 02 | LYS-A:108 HIS-A:278 | Morphine | − 7.3 | 00 | 00 |
Human Capcaisin receptor | 3J9J | − 8.8 | 02 | ARG-C:177 GLY-C:183 | − 8.9 | 01 | ARG-D:177 | Capsazepine | − 8.2 | 03 | ASN-A:57 SER-A:103 TYR-A:107 |
P2X3 | 5SVL | − 7.4 | 01 | TRP-A:41 | − 6.9 | 02 | LYS-A:65 PHE-A:205 | Capsazepine | − 5.4 | 02 | ASP-A:266 ASN-A:279 |