Table 3 E-value (kcal/mol) and post-docking analysis of best pose of N-[{(2-phenyl)methylidene]-2-(4-ethyl-5-(pyridine-2-yl)-4H-1,2,4-triazole-3-yl)sulfanyl}acetohydrazide (ZE-4b), N-[{(2-phenyl) methylidene]-2-(4-(fluorophenyl-5-(pyridine-2-yl)-4H-1,2,4-triazole-3yl)sulfanyl}acetohydrazide (ZE-4c), N-[{(4-methylphenyl)sulfonyl}]-2-(4-cyclohexyl-5-(pyridine-2-yl)-4H-1,2,4-triazole-3-yl)sulfanyl}acetohydrazide (ZE-5a) and N-[{(4-methylphenyl)sulfonyl}-2-(4-ethyl-5-(pyridine-2-yl)-4H-1,2,4-triazole-3yl)sulfanyl}acetohydrazide (ZE-5b) with antithrombin-III (AT-III), factor-X (F-X), factor-II (F-II), factor-IX (F-IX) and vitamin-K epoxide reductase (VKOR)
Targets | ZE-4b | ZE-4c | ZE-5a | ZE-5b | Standard drugs | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
E-value | H-bonds | Bonding residues | E-value | H-bonds | Bonding residues | E-value | H-bonds | Bonding residues | E-value | H-bonds | Bonding residues | Standard | E-value | H-bonds | Bonding residues | |
AT-III | − 6.6 | 4 | LYS 241(2) GLY 244 PRO 288 | − 8.1 | 4 | ALA 143, ASN 144(2) G LU 163 | − 8.4 | 5 | SER 291(2) ASP 172(2) GLY 244 | − 8.3 | 4 | ASP 149 ASP 360 ASP 361(2) | Heparin SO4 | − 4.1 | 6 | ASN 233 GLN268(2) VAL 388 ARG393(2) |
F-X | − 8.4 | 4 | GLN 192 GLY 21(2) GLY 219 | − 10.1 | 6 | HIS 57 GLN 61 SER 195(2) SER 214 GLY 219 | − 8.2 | 2 | GLN 19 SER 195 | − 8.3 | 6 | TYR 99 GLY 216 GLY219(3) CYS 220 | Apixaban | − 9.2 | 3 | TYR 99 GLN 192 SER 195 |
F-II | − 7.1 | 3 | GLU 14C SER 203 ASN 205 | − 8.0 | 2 | ARG 126 LYS 236 | − 7.4 | 6 | TRP 60D TRP 96(2) ARG 97 TYR 60A GLU 97A | − 7.9 | 6 | THR128(2) SER203 ASP125(2) TYR 208 | Argatroban | − 8.0 | 7 | GLU 39 LEU 40 LEU 41, ASN 143 GLU 192 THR 147B ALA 147C |
F-IX | − 8.4 | 5 | ALA 56(2) HIS 57 THR 601 TYR 94 | − 8.1 | 3 | HIS 57 TYR 99 SER 214 | − 7.2 | 2 | SER 15 SER 214 | − 7.8 | 5 | CYS 58 TYR 99(2) SER 195 SER 214 | Pegnivacogin | − 9.6 | NA | |
VKOR | − 7.8 | 5 | THR 34(2) LEU 60 MET 111 CYS 133 | − 8.3 | 2 | SER 61 ASP 214 | − 8.3 | 2 | GLY 76 LEU 107 | − 7.2 | 4 | LYS 41 GLU 44 SER 61(2) | Warfarin | − 12.4 | 2 | THR 34 LYS 41 |