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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