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Table 3 E-value (kcal/mol) and post-docking analysis of best pose of (2E,5E)-2-(4-methoxybenzylidene)-5-(4-nitrobenzylidene) cyclopentanone (AK-1a), (1E,4E)-4-(4-nitrobenzylidene)-1-(4-nitrophenyl) oct-1-en-3-one (AK-2a) and standard drugs 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, analgesic, antiplatelet and anticoagulant effects of dibenzylidene ketone derivatives

Target proteins PDB-IDs AK-1a AK-2a Standard drugs
E-value (kcal/mol) No. of H-bond Bonding residues E-value (kcal/mol) No. ofH-bond Bonding residues Standard E-value (kcal/mol) No. of H-bond Bonding residues
AT-III 2B4X − 8.1 00 00 − 8.2 02 ASN-I:233 ARG-I:399 Heparin SO4 − 4.1 06 ASN-I:233 GLN-L:268(2) VAL-I:388 ARG-I:393(2)
F-II 1XMN − 8.7 01 GLY-B:223 − 8.1 03 LYS-D:169 GLY-D:223 TYR-D:225 Argatroban − 8.0 08 GLU-D:39 LEU-D:40 LEU-D:41 ASN-D:143 THR-D:147B ALA-D:147C GLU-D:192
F-IX 1RFN − 9.1 02 ASN-A:48 GLY-B:114 − 8.2 04 ASN-A:97 THR-A:175 SER-A:195 GLN-A:192 Pegnivacogin − 7.6 00 3D image not found
F-X 1KSN − 8.3 01 GLN-A:192 − 8.2 03 TYR-A:99 SER-A:195 GLU-A:217 Apixaban − 9.2 03 TYR-A:99 GLN-A:192 SER-A:195
VKOR 3KP9 − 10.3 03 ALA-A:110 MET-A:111,122 − 7.6 00 00 Warfarin − 12.4 02 THR-A:34 LYS-A:41
  1. GLN glutamine, CYS cysteine, ARG arginine, TYR tyrosine, SER serine, MET methionine, GLU glutamic acid, TRP tryptophan, ALA alanine, THR threonine, HIS histidine, ASN asparagine, VAL valine, LYS lysine, LEU leucine, ILE isoleucine, GLY glycine, PHE phenylalanine, ASP aspartic acid