Table 2 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 cyclooxygenase-1 (COX-1), glycoprotein-IIb/IIIa (GP-IIb/IIIa), glycoprotein-VI (GP-VI), purino receptor P2Y12, prostacyclin receptor (PG-I2) and protein activated receptor-1 (PAR-1)
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 | |
COX-1 | − 10.4 | 4 | CYS 47 ASP 135(2) GLU 465 | − 10.6 | 8 | SER 154(2) ASP 135 ARG 459 ARG 157 ALA 133 ARG 49 TRP 323 | − 10.1 | 4 | SER 154(2) ASP 135 GLN 461 | − 9.3 | 5 | GLY 45 CYS 47 VAL 48 ARG 49 TRP 323 | Aspirin | − 6.1 | 4 | ASN 122 SER 126 LYS 532 GLU 543 |
GP-IIb/IIIa | − 8.6 | 2 | ASN 269 LEU 352 | − 9.9 | 5 | HIS 112 PRO 160 GLY 264(2) THR 285 | − 9.9 | 5 | ARG 41 ARG 90 THR 285(2) GLY 264 | − 8.7 | 3 | ARG 147 THR 150 LYS 164 | Tirofiban | − 7.9 | 7 | SER 121 TYR 122 ASP 159 PHE 160 ARG 214 ASN215(2) |
GP-VI | − 6.4 | 7 | GLY 101 PRO102(2) ALA 103 VAL104(2) ASP 109 | − 7.3 | 3 | THR 157 THR 157 GLU 179 | − 7.2 | 7 | GLY 101(2) PRO 102(2) VAL 104(2) GLY 108 | − 6.9 | 9 | ARG 38 ARG 67 SER 69(4) TRP 76 SER77(2) | Hinokitiol | − 5.8 | 1 | SER16 |
P2Y12 | − 6.8 | 4 | ASN 58 ASP121(2) GLN 124 | − 6.9 | 2 | ASN 65 VAL 146 | − 5.8 | 1 | ASN 65 | − 7.4 | 3 | ASN 65 VAL 146(2) | Clopidogrel (A.Metab) | − 8.0 | 4 | SER 113(2) ASN201(2) |
PG-I2 | − 6.8 | 5 | GLY 32 HIS 33 ASP 64 GLU 66 LYS 65 | − 7.5 | 3 | SER 10 GLY 32 GLU 66 | − 8.1 | 4 | HIS 33 HIS 68 SER 111(2) | − 8.5 | 5 | HIS 33(2) LEU 34 HIS 68(2) | Beraprost | − 8.3 | 2 | ARG 36 HIS 74 |
PAR-1 | − 6.5 | 3 | GLY1030 ASP 1070 GLN 1105. | − 7.9 | 2 | ASN 1020 GLU 1022 | − 8.5 | 5 | LEU 258 GLU 260 HIS 336 SER 344(2) | − 7.7 | 3 | ASP 256 LEU 258 SER 344 | Vorapaxar | − 12.4 | 6 | ASP 256 VAL 257 LEU 258 TYR 337 ALA349(2) |