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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)

From: Synthesis, characterization, molecular docking evaluation, antiplatelet and anticoagulant actions of 1,2,4 triazole hydrazone and sulphonamide novel derivatives

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)
  1. (2), 2 hydrogen bonds with the same residue; GLN, glutamine; CYS, cysteine; ARG, arginine; TYR, tyrosine; SER, serine; GLU, glutamic acid; TRP, tryptophan; ALA, alanine; THR, threonine; HIS, histidine; ASN, asparagine; VAL, valine; LYS, lysine; GLY, glycine; PHE, phenylalanine; ASP, aspartic acid