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)
From: Pharmacological evaluation of newly synthesized organotin IV complex for antiulcer potential
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 | – | – | – | – | |||