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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)

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
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
  1. NA, not available; (2), 2 hydrogen bonds with the same amino acid 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