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Table 1 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 (COX-1), cyclooxygenase-2 (COX-2), mu receptor, kappa receptor, delta receptor, human capcaisin receptor (HCR) and purinoceptor-3 (P2X3)

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 Binding residues E-value (kcal/mol) No. of H-bond Binding residues Standard E-value (kcal/mol) No. of H-bond Binding 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
COX 2 1PXX − 9.7 03 TRP-A:323 GLN-A:327 SER-B:1049 − 9.6 05 GLN-C:2543 ARG-D:3044 TYR-D:3130(2) ALA-D:3156 Aspirin − 7.6 03 THR-B:1206 HIS-B:1207 TRP-B:1387
Mu receptor 5C1M − 8.7 02 ASN-A:127 HIS-A:297 -8.8 03 TYR-A:75 ASN-A:127 HIS-A:297 Morphine − 8.5 02 HIS-A:297 ASP-A:147
Kappa receptor 4DJH − 8.3 02 THR-A:63 TYR-B:313 − 8.4 03 THR-B:63(2) SER-B:116 Morphine − 8.0 00 00
Delta receptor 4EJ4 − 8.2 03 VAL-A:75 LYS-A:166 ASN-A:169 − 8.0 02 LYS-A:108 HIS-A:278 Morphine − 7.3 00 00
Human Capcaisin receptor 3J9J − 8.8 02 ARG-C:177 GLY-C:183 − 8.9 01 ARG-D:177 Capsazepine − 8.2 03 ASN-A:57 SER-A:103 TYR-A:107
P2X3 5SVL − 7.4 01 TRP-A:41 − 6.9 02 LYS-A:65 PHE-A:205 Capsazepine − 5.4 02 ASP-A:266 ASN-A:279
  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, GLY glycine, PHE phenylalanine, ASP aspartic acid