Table 3 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 antithrombin-III (AT-III), factor-X (F-X), factor-II (F-II), factor-IX (F-IX) and vitamin-K epoxide reductase (VKOR)
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. ofH-bond | Bonding residues | Standard | E-value (kcal/mol) | No. of H-bond | Bonding residues | ||
AT-III | 2B4X | − 8.1 | 00 | 00 | − 8.2 | 02 | ASN-I:233 ARG-I:399 | Heparin SO4 | − 4.1 | 06 | ASN-I:233 GLN-L:268(2) VAL-I:388 ARG-I:393(2) |
F-II | 1XMN | − 8.7 | 01 | GLY-B:223 | − 8.1 | 03 | LYS-D:169 GLY-D:223 TYR-D:225 | Argatroban | − 8.0 | 08 | GLU-D:39 LEU-D:40 LEU-D:41 ASN-D:143 THR-D:147B ALA-D:147C GLU-D:192 |
F-IX | 1RFN | − 9.1 | 02 | ASN-A:48 GLY-B:114 | − 8.2 | 04 | ASN-A:97 THR-A:175 SER-A:195 GLN-A:192 | Pegnivacogin | − 7.6 | 00 | 3D image not found |
F-X | 1KSN | − 8.3 | 01 | GLN-A:192 | − 8.2 | 03 | TYR-A:99 SER-A:195 GLU-A:217 | Apixaban | − 9.2 | 03 | TYR-A:99 GLN-A:192 SER-A:195 |
VKOR | 3KP9 | − 10.3 | 03 | ALA-A:110 MET-A:111,122 | − 7.6 | 00 | 00 | Warfarin | − 12.4 | 02 | THR-A:34 LYS-A:41 |