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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