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Table 2 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 cyclooxygenase-1 (C0X-1), glycoprotein IIb/IIIa (GP- IIb/IIIa), glycoprotein-VI (GP-VI), purinergic receptor P2Y12 (P2Y12), prostacyclin receptor I2 (PG-I2) and proteinase-activated receptor 1 (PAR-1)

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. of H-bond Bonding residues Standard E-value (kcal/mol) No. of H-bond Bonding residues
COX-1 3N8X − 10.2 03 GLN-A:44
CYS-A:47
ARG-A:469
− 9.6 02 TYR-A:130
ARG-A:469
Aspirin − 6.1 04 SER-A:126(2)
GLN-A:372
GLU-B:543
GP-IIb/IIIa 2VdM − 8.7 02 GLN-A:18
LYS-A:124
− 8.4 03 ARG-A:90(2)
LYS-A:124
Tirofiban − 7.9 07 SER-B:121
TYR-B:122
ASP-A:159
PHE-A:160
ARG-B:214
ASN-B:215(2)
GP-VI 2G17 − 7.1 02 SER-A:69(2) − 6.8 02 TYR-A:126,161 Hinokitiol − 5.8 01 SER-A:16
P2Y12 4PXZ − 8.5 02 LYS-A:64
ASN-A:65
− 7.3 00 00 Clopidogrel − 6.0 04 SER-A:113(2)
ASN-A:201(2)
PG-I2 4F8K − 8.9 03 ILE-A:05
GLU-A:09
UNK-A:12
− 8.4 02 GLU-A:09
UNK-A:12
Beraprost − 8.3 02 ARG-B:36
LEU-B:74
PAR-1 3VW7 − 10.4 02 TYR-A:187
GLY-A:233
− 10.4 02 TYR-A:187,337 Vorapaxar − 12.4 06 ASP-A:256
VAL-A:257
LEU-A:258
TYR-A:337
ALA-A:349(2)
  1. 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, LEU leucine, ILE isoleucine, GLY glycine, PHE phenylalanine, ASP aspartic acid