Table 1.
Best pose dock analysis showing atomic contact energy (ACE) value (Kcal/mol), hydrogen bonds, π-π bonds and hydrophobic interactions formed by 2E,2′E) dibutylstannanediyl bis(4-((4-nitrophenyl)amino)-4-oxobut-2-enoate (DTN) and standard drugs with targets: hydrogen potassium ATPase (H+/K+-ATPase), muscarinic receptor (M1) histaminergic receptor (H2), cyclooxygenase-1 (COX1), cyclooxygenase-2 (COX2), prostaglandin-E2 (PGE2), nuclear factor kappa-B (NFκB), and tumor necrosis factor (TNF-α)
| DTN | Standard drugs | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Target Protein | ID Code | ACE-value AD | H-bonds AD | Residues forming H-bonds AD | π-π bonds AD | π-π bonds residue AD | Hydrophobic interaction Residues AD | Drug name | ACE-value AD | H-bonds AD | Residues forming H-bonds AD | π-π bonds AD | Residues forming π-π bonds AD | Hydrophobic interactions residues AD |
| CD | CD | CD | CD | CD | CD | CD | CD | CD | CD | CD | CD | |||
| H+/K+ ATPase | 5YLU | −9.12 | 4 |
ASP-137 ARG-328 TYR-799 SYS-813 |
– | – |
LEU-141 ALA-335 VAL-338 LEU-809 GLY-812 |
Omeprazole | −8.2 | 2 |
CYS − 813 ASP − 137 |
– | – |
ILE-816 LEU-141 LEU-796 TYR-799 ALA-335 ALA-339 |
| −9.88 | 1 | TYR-802 | – | – | – | − 11.63 | – | – | – | – | – | |||
| M1 | 5CXV | −9.44 | 5 |
TYR-106 ILE-180 THR-189 THR-192 TYR-381 |
– | – |
TYR-82 LEU-86 ALA-193 GLU-401 TYR-404 GLY-89 |
Phenoxy- benzamine | −8.5 | – | – | 1 | TYR-404 |
VAL-113 TRP-387 TYR-381 CYS-407 ALA-196 |
| −16.39 | – | – | – | – | – | −13.38 | – | – | – | – | – | |||
| H2 | H2P25021 | −7.10 | 2 |
ARG-116 ARG-293 |
– | – |
LYS-231 ILE-205 LEU-236 ALA-232 ARG-228 |
Ranitidine | −6.9 | 1 | LYS-231 | – | – |
ARG-116 ASN-54 ASN-292 TYR-288 TYR-202 |
| −10.37 | 1 | LYS-231 | – | – | – | −15 | – | – | – | – | – | |||
| Cox1 | 6Y3C | −6.46 | 2 |
ARG-581 VAL-582 |
– | – |
SER-87 HIS-90 HIS-95 GLY-193 PRO-514 |
Aspirin | −6.2 | 3 |
SER-121 GLN-372 LYS-532 |
– | – |
THR-118 ASN-122 |
| −6.95 | 2 |
ARG-581 PRO-191 |
– | – | – | – | −6.61 | – | – | – | – | – | ||
| Cox2 | 5IKQ | −10.64 | 3 |
GLN-370 GLN-372 LYS-532 |
1 | PRO-543 |
SER-126 PHE-368 ALA-544 |
Meclofinamate | −8.42 | 4 |
GLN-372 LYS-532 SER-121 ILE-124 |
– | – |
TYR-374 PRO-543 ALA-544 SER-126 HIS-122 |
| −13.89 | 2 |
GLN-372 GLN-372 |
– | – | – | −8.94 | 2 |
GLN-372 PHE-372 |
– | – | – | |||
| PGE2 | 6AK3 | −8.98 | 2 |
SER-336 ARG-333 |
1 | TRP-295 |
MET-137 PRO-55 ASP-99 VAL-110 ALA-335 |
Dinopristone | −8.24 | 5 |
ARG-333 THR-206 TYR-114 SER-336 THR-107 |
– | – | PHE-140 |
| −18.63 | 2 |
ARG-333 THR-57 |
– | – | – | −14.82 | 1 | THR-107 | ||||||
| NFĸB | 4Q3J | −4.03 | 3 |
CYS-149 GLU-233 ARG-232 |
1 | TYR-227 |
ALA-228 ASP-198 ARG-237 |
Curcumin | −7.13 | 4 |
GLU-184 CYS-149 ARG −237 ASN-240 |
– | – |
PRO-147 ILE-148 LEU-236 |
| −5.64 | 2 |
ARG-26 ALA-151 |
−8.54 | 1 | ASN-240 | |||||||||
| TNF-α | 1BKC | −8.06 | 5 |
ALA-439 LYS-432 ASN-447 ASN-389 GYL-346 |
– | – |
LEU-348 VAL-402 VAL-440 HIS-444 THR-347 |
Aspirin | −5.20 | 4 |
GLY-349 HIS-405 HIS-409 HIS-415 |
1 | HIS-405 |
THR-347 LEU-348 GLU-406 ALA-439 |
| −15.6 | 1 | ARG-357 | 3 |
LEU-348 GLY-349 HIS-361 |
– | −6.13 | 0 | – | – | – | – | |||
Standard inhibitors or activator of pathways are: Omeprazole, phenoxy benzamine, ranitidine, meclofinamate, dinopristone, curcumin and aspirin
Amino acids are: ARG Arginine, ILE isoleucine, ASN asparagine, TYR tyrosine, HIS histidine, THR threonine, GLU glutamic acid, PRO proline, PHE phenylalanine, VAL valine, LYS lysine, SER serine, CYS cysteine, LEU leucine, TRP tryptophan, ASP aspartic acid and ALA alanine
AD AutoDock results, CD CDOCKER results