Table 2 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 (C0X-1), glycoprotein IIb/IIIa (GP- IIb/IIIa), glycoprotein-VI (GP-VI), purinergic receptor P2Y12 (P2Y12), prostacyclin receptor I2 (PG-I2) and proteinase-activated receptor 1 (PAR-1)
Target proteins | PDB-IDs | AK-1a | AK-2a | Standard drugs | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
E-value (kcal/mol) | No. of H-bond | Bonding residues | E-value (kcal/mol) | No. of H-bond | Bonding residues | Standard | E-value (kcal/mol) | No. of H-bond | Bonding 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 |
GP-IIb/IIIa | 2VdM | − 8.7 | 02 | GLN-A:18 LYS-A:124 | − 8.4 | 03 | ARG-A:90(2) LYS-A:124 | Tirofiban | − 7.9 | 07 | SER-B:121 TYR-B:122 ASP-A:159 PHE-A:160 ARG-B:214 ASN-B:215(2) |
GP-VI | 2G17 | − 7.1 | 02 | SER-A:69(2) | − 6.8 | 02 | TYR-A:126,161 | Hinokitiol | − 5.8 | 01 | SER-A:16 |
P2Y12 | 4PXZ | − 8.5 | 02 | LYS-A:64 ASN-A:65 | − 7.3 | 00 | 00 | Clopidogrel | − 6.0 | 04 | SER-A:113(2) ASN-A:201(2) |
PG-I2 | 4F8K | − 8.9 | 03 | ILE-A:05 GLU-A:09 UNK-A:12 | − 8.4 | 02 | GLU-A:09 UNK-A:12 | Beraprost | − 8.3 | 02 | ARG-B:36 LEU-B:74 |
PAR-1 | 3VW7 | − 10.4 | 02 | TYR-A:187 GLY-A:233 | − 10.4 | 02 | TYR-A:187,337 | Vorapaxar | − 12.4 | 06 | ASP-A:256 VAL-A:257 LEU-A:258 TYR-A:337 ALA-A:349(2) |