Skip to main content

Advertisement

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