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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